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/pri-500ac6e5/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/pri-500ac6e5/inputs/seq.fa: 1 curr_seq: _GGCCCCAUCGUCUAGCGGUUAGGACGCGGCCCUCUCAAGGCCGAAACGGGGGUUCGAUUCCCCCUGGGGUCACCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCCCCAUCGUCUAGCGGUUAGGACGCGGCCCUCUCAAGGCCGAAACGGGGGUUCGAUUCCCCCUGGGGUCACCA 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 75 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: 380 n_atoms_counter: 380 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((.(((((........)))))(((((.......)))))....(((((.......))))))))))))...._ nucl1: 12, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 11, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 10, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 9, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 8, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 30, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 29, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 28, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 27, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 26, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 51, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 50, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 49, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 48, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 47, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 6, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 5, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 4, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 3, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 2, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 1, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 0, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 70 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 75.000000 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/pri-500ac6e5/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/pri-500ac6e5/inputs/seq.fa: 1 curr_seq: _GGCCCCAUCGUCUAGCGGUUAGGACGCGGCCCUCUCAAGGCCGAAACGGGGGUUCGAUUCCCCCUGGGGUCACCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCCCCAUCGUCUAGCGGUUAGGACGCGGCCCUCUCAAGGCCGAAACGGGGGUUCGAUUCCCCCUGGGGUCACCA 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 75 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: 380 n_atoms_counter: 380 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((.(((((........)))))(((((.......)))))....(((((.......))))))))))))...._ nucl1: 12, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 11, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 10, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 9, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 8, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 30, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 29, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 28, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 27, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 26, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 51, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 50, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 49, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 48, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 47, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 6, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 5, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 4, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 3, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 2, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 1, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 0, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 70 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 75.000000 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/pri-500ac6e5/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/pri-500ac6e5/inputs/seq.fa: 1 curr_seq: _GGCCCCAUCGUCUAGCGGUUAGGACGCGGCCCUCUCAAGGCCGAAACGGGGGUUCGAUUCCCCCUGGGGUCACCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCCCCAUCGUCUAGCGGUUAGGACGCGGCCCUCUCAAGGCCGAAACGGGGGUUCGAUUCCCCCUGGGGUCACCA 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 75 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: 380 n_atoms_counter: 380 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((.(((((........)))))(((((.......)))))....(((((.......))))))))))))...._ nucl1: 12, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 11, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 10, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 9, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 8, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 30, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 29, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 28, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 27, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 26, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 51, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 50, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 49, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 48, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 47, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 6, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 5, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 4, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 3, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 2, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 1, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 0, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 70 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 75.000000 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/pri-500ac6e5/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/pri-500ac6e5/inputs/seq.fa: 1 curr_seq: _GGCCCCAUCGUCUAGCGGUUAGGACGCGGCCCUCUCAAGGCCGAAACGGGGGUUCGAUUCCCCCUGGGGUCACCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCCCCAUCGUCUAGCGGUUAGGACGCGGCCCUCUCAAGGCCGAAACGGGGGUUCGAUUCCCCCUGGGGUCACCA 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 75 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: 380 n_atoms_counter: 380 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((.(((((........)))))(((((.......)))))....(((((.......))))))))))))...._ nucl1: 12, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 11, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 10, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 9, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 8, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 30, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 29, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 28, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 27, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 26, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 51, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 50, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 49, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 48, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 47, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 6, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 5, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 4, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 3, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 2, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 1, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 0, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 70 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 75.000000 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/pri-500ac6e5/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/pri-500ac6e5/inputs/seq.fa: 1 curr_seq: _GGCCCCAUCGUCUAGCGGUUAGGACGCGGCCCUCUCAAGGCCGAAACGGGGGUUCGAUUCCCCCUGGGGUCACCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCCCCAUCGUCUAGCGGUUAGGACGCGGCCCUCUCAAGGCCGAAACGGGGGUUCGAUUCCCCCUGGGGUCACCA 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 75 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: 380 n_atoms_counter: 380 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((.(((((........)))))(((((.......)))))....(((((.......))))))))))))...._ nucl1: 12, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 11, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 10, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 9, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 8, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 30, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 29, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 28, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 27, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 26, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 51, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 50, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 49, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 48, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 47, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 6, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 5, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 4, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 3, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 2, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 1, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 0, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 70 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 75.000000 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/pri-500ac6e5/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/pri-500ac6e5/inputs/seq.fa: 1 curr_seq: _GGCCCCAUCGUCUAGCGGUUAGGACGCGGCCCUCUCAAGGCCGAAACGGGGGUUCGAUUCCCCCUGGGGUCACCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCCCCAUCGUCUAGCGGUUAGGACGCGGCCCUCUCAAGGCCGAAACGGGGGUUCGAUUCCCCCUGGGGUCACCA 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 75 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: 380 n_atoms_counter: 380 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((.(((((........)))))(((((.......)))))....(((((.......))))))))))))...._ nucl1: 12, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 11, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 10, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 9, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 8, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 30, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 29, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 28, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 27, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 26, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 51, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 50, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 49, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 48, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 47, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 6, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 5, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 4, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 3, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 2, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 1, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 0, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 70 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 75.000000 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/pri-500ac6e5/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/pri-500ac6e5/inputs/seq.fa: 1 curr_seq: _GGCCCCAUCGUCUAGCGGUUAGGACGCGGCCCUCUCAAGGCCGAAACGGGGGUUCGAUUCCCCCUGGGGUCACCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCCCCAUCGUCUAGCGGUUAGGACGCGGCCCUCUCAAGGCCGAAACGGGGGUUCGAUUCCCCCUGGGGUCACCA 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 75 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: 380 n_atoms_counter: 380 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((.(((((........)))))(((((.......)))))....(((((.......))))))))))))...._ nucl1: 12, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 11, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 10, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 9, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 8, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 30, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 29, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 28, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 27, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 26, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 51, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 50, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 49, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 48, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 47, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 6, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 5, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 4, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 3, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 2, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 1, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 0, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 70 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 75.000000 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/pri-500ac6e5/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/pri-500ac6e5/inputs/seq.fa: 1 curr_seq: _GGCCCCAUCGUCUAGCGGUUAGGACGCGGCCCUCUCAAGGCCGAAACGGGGGUUCGAUUCCCCCUGGGGUCACCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCCCCAUCGUCUAGCGGUUAGGACGCGGCCCUCUCAAGGCCGAAACGGGGGUUCGAUUCCCCCUGGGGUCACCA 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 75 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: 380 n_atoms_counter: 380 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((.(((((........)))))(((((.......)))))....(((((.......))))))))))))...._ nucl1: 12, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 11, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 10, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 9, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 8, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 30, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 29, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 28, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 27, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 26, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 51, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 50, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 49, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 48, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 47, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 6, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 5, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 4, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 3, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 2, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 1, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 0, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 70 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 75.000000 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/pri-500ac6e5/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/pri-500ac6e5/inputs/seq.fa: 1 curr_seq: _GGCCCCAUCGUCUAGCGGUUAGGACGCGGCCCUCUCAAGGCCGAAACGGGGGUUCGAUUCCCCCUGGGGUCACCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCCCCAUCGUCUAGCGGUUAGGACGCGGCCCUCUCAAGGCCGAAACGGGGGUUCGAUUCCCCCUGGGGUCACCA 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 75 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: 380 n_atoms_counter: 380 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((.(((((........)))))(((((.......)))))....(((((.......))))))))))))...._ nucl1: 12, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 11, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 10, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 9, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 8, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 30, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 29, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 28, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 27, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 26, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 51, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 50, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 49, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 48, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 47, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 6, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 5, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 4, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 3, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 2, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 1, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 0, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 70 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 75.000000 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/pri-500ac6e5/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/pri-500ac6e5/inputs/seq.fa: 1 curr_seq: _GGCCCCAUCGUCUAGCGGUUAGGACGCGGCCCUCUCAAGGCCGAAACGGGGGUUCGAUUCCCCCUGGGGUCACCA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCCCCAUCGUCUAGCGGUUAGGACGCGGCCCUCUCAAGGCCGAAACGGGGGUUCGAUUCCCCCUGGGGUCACCA 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 75 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: 380 n_atoms_counter: 380 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((.(((((........)))))(((((.......)))))....(((((.......))))))))))))...._ nucl1: 12, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 11, chain1: 0, <---> nucl2: 22, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 22 nucl1: 10, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 9, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 8, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 30, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 29, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 28, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 27, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 27, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 26, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 51, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 50, chain1: 0, <---> nucl2: 60, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 60 nucl1: 49, chain1: 0, <---> nucl2: 61, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 61 nucl1: 48, chain1: 0, <---> nucl2: 62, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 48, chainIndex_2: 0, nuclIndex_2: 62 nucl1: 47, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 6, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 5, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 4, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 3, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 2, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 1, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 0, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 70 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 75.000000 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: 668.002818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 668.002818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.706560 (E_RNA) where: Base-Base interactions energy: -16.510 where: short stacking energy: -16.510 Base-Backbone interact. energy: -0.000 local terms energy: -292.196044 where: bonds (distance) C4'-P energy: -72.868 bonds (distance) P-C4' energy: -67.994 flat angles C4'-P-C4' energy: -55.067 flat angles P-C4'-P energy: -62.991 tors. eta vs tors. theta energy: -33.277 Dist. restrs. and SS energy: 976.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 668.002818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 668.002818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.706560 (E_RNA) where: Base-Base interactions energy: -16.510 where: short stacking energy: -16.510 Base-Backbone interact. energy: -0.000 local terms energy: -292.196044 where: bonds (distance) C4'-P energy: -72.868 bonds (distance) P-C4' energy: -67.994 flat angles C4'-P-C4' energy: -55.067 flat angles P-C4'-P energy: -62.991 tors. eta vs tors. theta energy: -33.277 Dist. restrs. and SS energy: 976.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 668.002818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 668.002818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.706560 (E_RNA) where: Base-Base interactions energy: -16.510 where: short stacking energy: -16.510 Base-Backbone interact. energy: -0.000 local terms energy: -292.196044 where: bonds (distance) C4'-P energy: -72.868 bonds (distance) P-C4' energy: -67.994 flat angles C4'-P-C4' energy: -55.067 flat angles P-C4'-P energy: -62.991 tors. eta vs tors. theta energy: -33.277 Dist. restrs. and SS energy: 976.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 668.002818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 668.002818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.706560 (E_RNA) where: Base-Base interactions energy: -16.510 where: short stacking energy: -16.510 Base-Backbone interact. energy: -0.000 local terms energy: -292.196044 where: bonds (distance) C4'-P energy: -72.868 bonds (distance) P-C4' energy: -67.994 flat angles C4'-P-C4' energy: -55.067 flat angles P-C4'-P energy: -62.991 tors. eta vs tors. theta energy: -33.277 Dist. restrs. and SS energy: 976.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 668.002818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 668.002818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.706560 (E_RNA) where: Base-Base interactions energy: -16.510 where: short stacking energy: -16.510 Base-Backbone interact. energy: -0.000 local terms energy: -292.196044 where: bonds (distance) C4'-P energy: -72.868 bonds (distance) P-C4' energy: -67.994 flat angles C4'-P-C4' energy: -55.067 flat angles P-C4'-P energy: -62.991 tors. eta vs tors. theta energy: -33.277 Dist. restrs. and SS energy: 976.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 668.002818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 668.002818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.706560 (E_RNA) where: Base-Base interactions energy: -16.510 where: short stacking energy: -16.510 Base-Backbone interact. energy: -0.000 local terms energy: -292.196044 where: bonds (distance) C4'-P energy: -72.868 bonds (distance) P-C4' energy: -67.994 flat angles C4'-P-C4' energy: -55.067 flat angles P-C4'-P energy: -62.991 tors. eta vs tors. theta energy: -33.277 Dist. restrs. and SS energy: 976.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 668.002818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 668.002818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.706560 (E_RNA) where: Base-Base interactions energy: -16.510 where: short stacking energy: -16.510 Base-Backbone interact. energy: -0.000 local terms energy: -292.196044 where: bonds (distance) C4'-P energy: -72.868 bonds (distance) P-C4' energy: -67.994 flat angles C4'-P-C4' energy: -55.067 flat angles P-C4'-P energy: -62.991 tors. eta vs tors. theta energy: -33.277 Dist. restrs. and SS energy: 976.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 668.002818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 668.002818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.706560 (E_RNA) where: Base-Base interactions energy: -16.510 where: short stacking energy: -16.510 Base-Backbone interact. energy: -0.000 local terms energy: -292.196044 where: bonds (distance) C4'-P energy: -72.868 bonds (distance) P-C4' energy: -67.994 flat angles C4'-P-C4' energy: -55.067 flat angles P-C4'-P energy: -62.991 tors. eta vs tors. theta energy: -33.277 Dist. restrs. and SS energy: 976.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 668.002818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 668.002818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.706560 (E_RNA) where: Base-Base interactions energy: -16.510 where: short stacking energy: -16.510 Base-Backbone interact. energy: -0.000 local terms energy: -292.196044 where: bonds (distance) C4'-P energy: -72.868 bonds (distance) P-C4' energy: -67.994 flat angles C4'-P-C4' energy: -55.067 flat angles P-C4'-P energy: -62.991 tors. eta vs tors. theta energy: -33.277 Dist. restrs. and SS energy: 976.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 668.002818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 668.002818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.706560 (E_RNA) where: Base-Base interactions energy: -16.510 where: short stacking energy: -16.510 Base-Backbone interact. energy: -0.000 local terms energy: -292.196044 where: bonds (distance) C4'-P energy: -72.868 bonds (distance) P-C4' energy: -67.994 flat angles C4'-P-C4' energy: -55.067 flat angles P-C4'-P energy: -62.991 tors. eta vs tors. theta energy: -33.277 Dist. restrs. and SS energy: 976.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -608.392191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.392191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.644801 (E_RNA) where: Base-Base interactions energy: -403.193 where: short stacking energy: -151.761 Base-Backbone interact. energy: -1.840 local terms energy: -209.611720 where: bonds (distance) C4'-P energy: -49.520 bonds (distance) P-C4' energy: -43.999 flat angles C4'-P-C4' energy: -53.923 flat angles P-C4'-P energy: -36.321 tors. eta vs tors. theta energy: -25.849 Dist. restrs. and SS energy: 6.253 (S_DIST_RNA) chem. 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: -651.411151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.411151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.268160 (E_RNA) where: Base-Base interactions energy: -456.328 where: short stacking energy: -195.306 Base-Backbone interact. energy: 1.405 local terms energy: -212.345040 where: bonds (distance) C4'-P energy: -45.831 bonds (distance) P-C4' energy: -47.740 flat angles C4'-P-C4' energy: -46.079 flat angles P-C4'-P energy: -32.542 tors. eta vs tors. theta energy: -40.153 Dist. restrs. and SS energy: 15.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -528.018341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.018341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.112911 (E_RNA) where: Base-Base interactions energy: -350.571 where: short stacking energy: -160.445 Base-Backbone interact. energy: -1.299 local terms energy: -193.243146 where: bonds (distance) C4'-P energy: -48.779 bonds (distance) P-C4' energy: -44.618 flat angles C4'-P-C4' energy: -42.260 flat angles P-C4'-P energy: -29.752 tors. eta vs tors. theta energy: -27.834 Dist. restrs. and SS energy: 17.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -620.707943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.707943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.359159 (E_RNA) where: Base-Base interactions energy: -431.177 where: short stacking energy: -181.234 Base-Backbone interact. energy: -0.246 local terms energy: -199.936308 where: bonds (distance) C4'-P energy: -39.494 bonds (distance) P-C4' energy: -43.940 flat angles C4'-P-C4' energy: -41.187 flat angles P-C4'-P energy: -33.261 tors. eta vs tors. theta energy: -42.054 Dist. restrs. and SS energy: 10.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -567.448007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.448007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.962340 (E_RNA) where: Base-Base interactions energy: -380.258 where: short stacking energy: -156.526 Base-Backbone interact. energy: -1.807 local terms energy: -204.897228 where: bonds (distance) C4'-P energy: -36.943 bonds (distance) P-C4' energy: -45.982 flat angles C4'-P-C4' energy: -47.919 flat angles P-C4'-P energy: -36.825 tors. eta vs tors. theta energy: -37.229 Dist. restrs. and SS energy: 19.514 (S_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: -460.395972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.395972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.984635 (E_RNA) where: Base-Base interactions energy: -290.433 where: short stacking energy: -133.280 Base-Backbone interact. energy: 0.076 local terms energy: -185.627223 where: bonds (distance) C4'-P energy: -36.528 bonds (distance) P-C4' energy: -46.796 flat angles C4'-P-C4' energy: -45.800 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -33.373 Dist. restrs. and SS energy: 15.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -557.193791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.193791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.208798 (E_RNA) where: Base-Base interactions energy: -387.439 where: short stacking energy: -162.688 Base-Backbone interact. energy: 0.905 local terms energy: -179.674441 where: bonds (distance) C4'-P energy: -43.850 bonds (distance) P-C4' energy: -33.304 flat angles C4'-P-C4' energy: -40.670 flat angles P-C4'-P energy: -32.951 tors. eta vs tors. theta energy: -28.899 Dist. restrs. and SS energy: 9.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -472.182072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.182072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.972453 (E_RNA) where: Base-Base interactions energy: -322.393 where: short stacking energy: -147.981 Base-Backbone interact. energy: -1.643 local terms energy: -168.935879 where: bonds (distance) C4'-P energy: -39.581 bonds (distance) P-C4' energy: -37.986 flat angles C4'-P-C4' energy: -38.066 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -30.230 Dist. restrs. and SS energy: 20.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -433.786235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.786235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.630726 (E_RNA) where: Base-Base interactions energy: -291.389 where: short stacking energy: -123.295 Base-Backbone interact. energy: -1.877 local terms energy: -161.364885 where: bonds (distance) C4'-P energy: -40.382 bonds (distance) P-C4' energy: -44.027 flat angles C4'-P-C4' energy: -45.002 flat angles P-C4'-P energy: -12.523 tors. eta vs tors. theta energy: -19.430 Dist. restrs. and SS energy: 20.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -374.082565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.082565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.669888 (E_RNA) where: Base-Base interactions energy: -253.760 where: short stacking energy: -105.587 Base-Backbone interact. energy: -1.496 local terms energy: -137.413425 where: bonds (distance) C4'-P energy: -39.628 bonds (distance) P-C4' energy: -32.779 flat angles C4'-P-C4' energy: -22.462 flat angles P-C4'-P energy: -34.661 tors. eta vs tors. theta energy: -7.883 Dist. restrs. and SS energy: 18.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -678.796303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.796303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.135781 (E_RNA) where: Base-Base interactions energy: -476.377 where: short stacking energy: -185.675 Base-Backbone interact. energy: -1.346 local terms energy: -210.413013 where: bonds (distance) C4'-P energy: -38.874 bonds (distance) P-C4' energy: -53.909 flat angles C4'-P-C4' energy: -43.489 flat angles P-C4'-P energy: -40.337 tors. eta vs tors. theta energy: -33.804 Dist. restrs. and SS energy: 9.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -686.134763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.134763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.374906 (E_RNA) where: Base-Base interactions energy: -469.104 where: short stacking energy: -204.860 Base-Backbone interact. energy: -0.444 local terms energy: -231.826529 where: bonds (distance) C4'-P energy: -48.843 bonds (distance) P-C4' energy: -53.610 flat angles C4'-P-C4' energy: -51.367 flat angles P-C4'-P energy: -31.236 tors. eta vs tors. theta energy: -46.771 Dist. restrs. and SS energy: 15.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -596.796495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.796495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.599163 (E_RNA) where: Base-Base interactions energy: -390.546 where: short stacking energy: -160.870 Base-Backbone interact. energy: 0.311 local terms energy: -214.364134 where: bonds (distance) C4'-P energy: -46.986 bonds (distance) P-C4' energy: -50.731 flat angles C4'-P-C4' energy: -41.635 flat angles P-C4'-P energy: -28.240 tors. eta vs tors. theta energy: -46.772 Dist. restrs. and SS energy: 7.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -695.572648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.572648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.641308 (E_RNA) where: Base-Base interactions energy: -489.554 where: short stacking energy: -191.898 Base-Backbone interact. energy: 1.756 local terms energy: -211.843571 where: bonds (distance) C4'-P energy: -41.015 bonds (distance) P-C4' energy: -53.879 flat angles C4'-P-C4' energy: -54.861 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -38.722 Dist. restrs. and SS energy: 4.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -601.597708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.597708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.433577 (E_RNA) where: Base-Base interactions energy: -438.543 where: short stacking energy: -174.591 Base-Backbone interact. energy: -1.416 local terms energy: -172.474299 where: bonds (distance) C4'-P energy: -44.214 bonds (distance) P-C4' energy: -39.818 flat angles C4'-P-C4' energy: -39.451 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -25.563 Dist. restrs. and SS energy: 10.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -632.730776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.730776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.257318 (E_RNA) where: Base-Base interactions energy: -436.294 where: short stacking energy: -182.584 Base-Backbone interact. energy: 0.238 local terms energy: -201.200585 where: bonds (distance) C4'-P energy: -39.017 bonds (distance) P-C4' energy: -48.197 flat angles C4'-P-C4' energy: -45.484 flat angles P-C4'-P energy: -31.580 tors. eta vs tors. theta energy: -36.923 Dist. restrs. and SS energy: 4.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -506.647338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.647338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.896499 (E_RNA) where: Base-Base interactions energy: -333.664 where: short stacking energy: -149.046 Base-Backbone interact. energy: -0.660 local terms energy: -187.571964 where: bonds (distance) C4'-P energy: -28.461 bonds (distance) P-C4' energy: -46.972 flat angles C4'-P-C4' energy: -51.886 flat angles P-C4'-P energy: -34.439 tors. eta vs tors. theta energy: -25.814 Dist. restrs. and SS energy: 15.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -627.839407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.839407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.396725 (E_RNA) where: Base-Base interactions energy: -459.781 where: short stacking energy: -169.535 Base-Backbone interact. energy: -1.142 local terms energy: -172.474376 where: bonds (distance) C4'-P energy: -48.850 bonds (distance) P-C4' energy: -29.539 flat angles C4'-P-C4' energy: -33.992 flat angles P-C4'-P energy: -27.847 tors. eta vs tors. theta energy: -32.246 Dist. restrs. and SS energy: 5.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -479.317916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.317916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.866749 (E_RNA) where: Base-Base interactions energy: -343.285 where: short stacking energy: -127.436 Base-Backbone interact. energy: -0.207 local terms energy: -146.375203 where: bonds (distance) C4'-P energy: -40.232 bonds (distance) P-C4' energy: -43.542 flat angles C4'-P-C4' energy: -28.082 flat angles P-C4'-P energy: -20.063 tors. eta vs tors. theta energy: -14.456 Dist. restrs. and SS energy: 10.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -451.481894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.481894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.978312 (E_RNA) where: Base-Base interactions energy: -302.705 where: short stacking energy: -112.919 Base-Backbone interact. energy: -0.749 local terms energy: -162.523949 where: bonds (distance) C4'-P energy: -40.762 bonds (distance) P-C4' energy: -41.920 flat angles C4'-P-C4' energy: -37.688 flat angles P-C4'-P energy: -26.362 tors. eta vs tors. theta energy: -15.791 Dist. restrs. and SS energy: 14.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -709.831379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.831379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.619599 (E_RNA) where: Base-Base interactions energy: -496.312 where: short stacking energy: -214.771 Base-Backbone interact. energy: -0.955 local terms energy: -225.352107 where: bonds (distance) C4'-P energy: -49.264 bonds (distance) P-C4' energy: -43.499 flat angles C4'-P-C4' energy: -52.955 flat angles P-C4'-P energy: -31.853 tors. eta vs tors. theta energy: -47.782 Dist. restrs. and SS energy: 12.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -695.873333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.873333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.328159 (E_RNA) where: Base-Base interactions energy: -481.464 where: short stacking energy: -200.123 Base-Backbone interact. energy: 4.475 local terms energy: -229.340027 where: bonds (distance) C4'-P energy: -44.389 bonds (distance) P-C4' energy: -51.772 flat angles C4'-P-C4' energy: -58.378 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -49.963 Dist. restrs. and SS energy: 10.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -741.340114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.340114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.898619 (E_RNA) where: Base-Base interactions energy: -542.768 where: short stacking energy: -212.350 Base-Backbone interact. energy: -0.330 local terms energy: -203.800683 where: bonds (distance) C4'-P energy: -43.000 bonds (distance) P-C4' energy: -47.193 flat angles C4'-P-C4' energy: -40.003 flat angles P-C4'-P energy: -29.859 tors. eta vs tors. theta energy: -43.746 Dist. restrs. and SS energy: 5.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -627.355443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.355443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.029889 (E_RNA) where: Base-Base interactions energy: -437.810 where: short stacking energy: -184.449 Base-Backbone interact. energy: -2.991 local terms energy: -191.229450 where: bonds (distance) C4'-P energy: -44.754 bonds (distance) P-C4' energy: -42.506 flat angles C4'-P-C4' energy: -40.366 flat angles P-C4'-P energy: -27.505 tors. eta vs tors. theta energy: -36.098 Dist. restrs. and SS energy: 4.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -671.673536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.673536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.380274 (E_RNA) where: Base-Base interactions energy: -457.691 where: short stacking energy: -194.113 Base-Backbone interact. energy: -0.890 local terms energy: -215.799180 where: bonds (distance) C4'-P energy: -55.429 bonds (distance) P-C4' energy: -37.579 flat angles C4'-P-C4' energy: -54.321 flat angles P-C4'-P energy: -25.894 tors. eta vs tors. theta energy: -42.577 Dist. restrs. and SS energy: 2.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -667.472248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.472248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.732985 (E_RNA) where: Base-Base interactions energy: -476.997 where: short stacking energy: -199.892 Base-Backbone interact. energy: -1.134 local terms energy: -193.601978 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -43.635 flat angles C4'-P-C4' energy: -44.468 flat angles P-C4'-P energy: -38.400 tors. eta vs tors. theta energy: -42.173 Dist. restrs. and SS energy: 4.261 (S_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: -692.876395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.876395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.522264 (E_RNA) where: Base-Base interactions energy: -498.490 where: short stacking energy: -190.132 Base-Backbone interact. energy: -1.790 local terms energy: -193.242444 where: bonds (distance) C4'-P energy: -34.658 bonds (distance) P-C4' energy: -42.401 flat angles C4'-P-C4' energy: -49.900 flat angles P-C4'-P energy: -29.468 tors. eta vs tors. theta energy: -36.815 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -545.974154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.974154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.456419 (E_RNA) where: Base-Base interactions energy: -389.359 where: short stacking energy: -157.404 Base-Backbone interact. energy: 6.049 local terms energy: -174.146193 where: bonds (distance) C4'-P energy: -36.464 bonds (distance) P-C4' energy: -47.002 flat angles C4'-P-C4' energy: -36.573 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -32.483 Dist. restrs. and SS energy: 11.482 (S_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: 4 Temperature: 1.300000 Total energy: -552.539952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.539952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.866197 (E_RNA) where: Base-Base interactions energy: -395.159 where: short stacking energy: -158.730 Base-Backbone interact. energy: -1.149 local terms energy: -166.558080 where: bonds (distance) C4'-P energy: -32.092 bonds (distance) P-C4' energy: -44.258 flat angles C4'-P-C4' energy: -32.666 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -38.392 Dist. restrs. and SS energy: 10.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -450.125349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.125349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.138940 (E_RNA) where: Base-Base interactions energy: -313.872 where: short stacking energy: -130.790 Base-Backbone interact. energy: 3.989 local terms energy: -152.255541 where: bonds (distance) C4'-P energy: -48.693 bonds (distance) P-C4' energy: -35.843 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -17.809 Dist. restrs. and SS energy: 12.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -734.120566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.120566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.897367 (E_RNA) where: Base-Base interactions energy: -509.606 where: short stacking energy: -200.308 Base-Backbone interact. energy: -0.775 local terms energy: -233.516651 where: bonds (distance) C4'-P energy: -48.615 bonds (distance) P-C4' energy: -54.364 flat angles C4'-P-C4' energy: -51.126 flat angles P-C4'-P energy: -34.601 tors. eta vs tors. theta energy: -44.810 Dist. restrs. and SS energy: 9.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -769.866669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.866669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.420370 (E_RNA) where: Base-Base interactions energy: -566.906 where: short stacking energy: -213.520 Base-Backbone interact. energy: -1.906 local terms energy: -205.608630 where: bonds (distance) C4'-P energy: -38.566 bonds (distance) P-C4' energy: -49.259 flat angles C4'-P-C4' energy: -42.018 flat angles P-C4'-P energy: -31.946 tors. eta vs tors. theta energy: -43.820 Dist. restrs. and SS energy: 4.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -720.431983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.431983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.589959 (E_RNA) where: Base-Base interactions energy: -535.662 where: short stacking energy: -210.776 Base-Backbone interact. energy: 0.057 local terms energy: -193.985463 where: bonds (distance) C4'-P energy: -41.454 bonds (distance) P-C4' energy: -44.283 flat angles C4'-P-C4' energy: -45.686 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -43.050 Dist. restrs. and SS energy: 9.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -702.649594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.649594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.646676 (E_RNA) where: Base-Base interactions energy: -483.943 where: short stacking energy: -207.369 Base-Backbone interact. energy: -0.576 local terms energy: -221.128030 where: bonds (distance) C4'-P energy: -43.343 bonds (distance) P-C4' energy: -40.308 flat angles C4'-P-C4' energy: -54.551 flat angles P-C4'-P energy: -32.794 tors. eta vs tors. theta energy: -50.132 Dist. restrs. and SS energy: 2.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -622.933330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.933330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.146303 (E_RNA) where: Base-Base interactions energy: -415.912 where: short stacking energy: -179.187 Base-Backbone interact. energy: -2.586 local terms energy: -210.647501 where: bonds (distance) C4'-P energy: -46.582 bonds (distance) P-C4' energy: -38.296 flat angles C4'-P-C4' energy: -50.549 flat angles P-C4'-P energy: -25.594 tors. eta vs tors. theta energy: -49.627 Dist. restrs. and SS energy: 6.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -756.940786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.940786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.083071 (E_RNA) where: Base-Base interactions energy: -519.251 where: short stacking energy: -213.655 Base-Backbone interact. energy: -1.749 local terms energy: -236.083684 where: bonds (distance) C4'-P energy: -48.629 bonds (distance) P-C4' energy: -52.019 flat angles C4'-P-C4' energy: -52.151 flat angles P-C4'-P energy: -33.317 tors. eta vs tors. theta energy: -49.967 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -681.925386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.925386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.736833 (E_RNA) where: Base-Base interactions energy: -473.949 where: short stacking energy: -201.644 Base-Backbone interact. energy: -1.732 local terms energy: -210.055724 where: bonds (distance) C4'-P energy: -41.721 bonds (distance) P-C4' energy: -52.240 flat angles C4'-P-C4' energy: -44.568 flat angles P-C4'-P energy: -26.049 tors. eta vs tors. theta energy: -45.478 Dist. restrs. and SS energy: 3.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -600.141419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.141419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.149201 (E_RNA) where: Base-Base interactions energy: -434.545 where: short stacking energy: -165.111 Base-Backbone interact. energy: -0.521 local terms energy: -173.083126 where: bonds (distance) C4'-P energy: -46.150 bonds (distance) P-C4' energy: -35.861 flat angles C4'-P-C4' energy: -39.834 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -27.024 Dist. restrs. and SS energy: 8.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -564.332727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.332727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.957697 (E_RNA) where: Base-Base interactions energy: -386.348 where: short stacking energy: -150.720 Base-Backbone interact. energy: 0.121 local terms energy: -183.730956 where: bonds (distance) C4'-P energy: -35.399 bonds (distance) P-C4' energy: -48.151 flat angles C4'-P-C4' energy: -39.998 flat angles P-C4'-P energy: -30.508 tors. eta vs tors. theta energy: -29.676 Dist. restrs. and SS energy: 5.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -560.053297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.053297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.155059 (E_RNA) where: Base-Base interactions energy: -395.652 where: short stacking energy: -148.580 Base-Backbone interact. energy: -1.425 local terms energy: -176.078013 where: bonds (distance) C4'-P energy: -36.797 bonds (distance) P-C4' energy: -48.214 flat angles C4'-P-C4' energy: -37.149 flat angles P-C4'-P energy: -19.853 tors. eta vs tors. theta energy: -34.064 Dist. restrs. and SS energy: 13.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -829.591415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.591415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.010320 (E_RNA) where: Base-Base interactions energy: -608.607 where: short stacking energy: -226.790 Base-Backbone interact. energy: -0.900 local terms energy: -223.502937 where: bonds (distance) C4'-P energy: -44.820 bonds (distance) P-C4' energy: -51.945 flat angles C4'-P-C4' energy: -38.194 flat angles P-C4'-P energy: -40.039 tors. eta vs tors. theta energy: -48.504 Dist. restrs. and SS energy: 3.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -719.950285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.950285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.300561 (E_RNA) where: Base-Base interactions energy: -531.801 where: short stacking energy: -205.403 Base-Backbone interact. energy: -1.117 local terms energy: -197.382574 where: bonds (distance) C4'-P energy: -42.385 bonds (distance) P-C4' energy: -43.015 flat angles C4'-P-C4' energy: -39.172 flat angles P-C4'-P energy: -27.332 tors. eta vs tors. theta energy: -45.480 Dist. restrs. and SS energy: 10.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -749.679124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.679124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.632220 (E_RNA) where: Base-Base interactions energy: -532.364 where: short stacking energy: -213.363 Base-Backbone interact. energy: -1.325 local terms energy: -217.944111 where: bonds (distance) C4'-P energy: -42.036 bonds (distance) P-C4' energy: -46.688 flat angles C4'-P-C4' energy: -47.596 flat angles P-C4'-P energy: -30.303 tors. eta vs tors. theta energy: -51.321 Dist. restrs. and SS energy: 1.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -712.821517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.821517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.649813 (E_RNA) where: Base-Base interactions energy: -509.016 where: short stacking energy: -195.209 Base-Backbone interact. energy: 1.231 local terms energy: -212.864964 where: bonds (distance) C4'-P energy: -49.095 bonds (distance) P-C4' energy: -42.159 flat angles C4'-P-C4' energy: -48.277 flat angles P-C4'-P energy: -32.627 tors. eta vs tors. theta energy: -40.707 Dist. restrs. and SS energy: 7.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -767.915180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.915180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.425276 (E_RNA) where: Base-Base interactions energy: -538.497 where: short stacking energy: -230.980 Base-Backbone interact. energy: -1.898 local terms energy: -228.030087 where: bonds (distance) C4'-P energy: -42.729 bonds (distance) P-C4' energy: -44.184 flat angles C4'-P-C4' energy: -52.774 flat angles P-C4'-P energy: -39.515 tors. eta vs tors. theta energy: -48.828 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -644.158649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.158649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.485203 (E_RNA) where: Base-Base interactions energy: -468.686 where: short stacking energy: -196.644 Base-Backbone interact. energy: -1.493 local terms energy: -176.306170 where: bonds (distance) C4'-P energy: -37.034 bonds (distance) P-C4' energy: -39.843 flat angles C4'-P-C4' energy: -39.058 flat angles P-C4'-P energy: -16.029 tors. eta vs tors. theta energy: -44.342 Dist. restrs. and SS energy: 2.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -704.352523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.352523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.063190 (E_RNA) where: Base-Base interactions energy: -518.544 where: short stacking energy: -210.993 Base-Backbone interact. energy: 1.843 local terms energy: -188.362445 where: bonds (distance) C4'-P energy: -47.295 bonds (distance) P-C4' energy: -38.126 flat angles C4'-P-C4' energy: -37.416 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -43.894 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -657.120667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.120667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.729271 (E_RNA) where: Base-Base interactions energy: -462.896 where: short stacking energy: -178.766 Base-Backbone interact. energy: -0.255 local terms energy: -200.578915 where: bonds (distance) C4'-P energy: -42.833 bonds (distance) P-C4' energy: -50.373 flat angles C4'-P-C4' energy: -49.212 flat angles P-C4'-P energy: -25.388 tors. eta vs tors. theta energy: -32.773 Dist. restrs. and SS energy: 6.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -566.594807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.594807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.617077 (E_RNA) where: Base-Base interactions energy: -398.818 where: short stacking energy: -174.077 Base-Backbone interact. energy: -0.763 local terms energy: -177.035905 where: bonds (distance) C4'-P energy: -28.190 bonds (distance) P-C4' energy: -36.233 flat angles C4'-P-C4' energy: -38.760 flat angles P-C4'-P energy: -31.893 tors. eta vs tors. theta energy: -41.960 Dist. restrs. and SS energy: 10.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -565.085434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.085434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.641912 (E_RNA) where: Base-Base interactions energy: -398.160 where: short stacking energy: -156.089 Base-Backbone interact. energy: 2.454 local terms energy: -173.935417 where: bonds (distance) C4'-P energy: -37.339 bonds (distance) P-C4' energy: -37.516 flat angles C4'-P-C4' energy: -39.219 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -37.368 Dist. restrs. and SS energy: 4.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -823.149494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.149494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.570510 (E_RNA) where: Base-Base interactions energy: -596.481 where: short stacking energy: -231.132 Base-Backbone interact. energy: -1.599 local terms energy: -227.490981 where: bonds (distance) C4'-P energy: -45.231 bonds (distance) P-C4' energy: -44.203 flat angles C4'-P-C4' energy: -49.739 flat angles P-C4'-P energy: -37.081 tors. eta vs tors. theta energy: -51.236 Dist. restrs. and SS energy: 2.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -756.971202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.971202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.464420 (E_RNA) where: Base-Base interactions energy: -536.812 where: short stacking energy: -235.916 Base-Backbone interact. energy: -0.621 local terms energy: -222.031979 where: bonds (distance) C4'-P energy: -38.329 bonds (distance) P-C4' energy: -45.095 flat angles C4'-P-C4' energy: -50.914 flat angles P-C4'-P energy: -31.872 tors. eta vs tors. theta energy: -55.822 Dist. restrs. and SS energy: 2.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -722.961012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.961012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.371846 (E_RNA) where: Base-Base interactions energy: -514.169 where: short stacking energy: -209.878 Base-Backbone interact. energy: -1.414 local terms energy: -221.788774 where: bonds (distance) C4'-P energy: -43.096 bonds (distance) P-C4' energy: -49.589 flat angles C4'-P-C4' energy: -50.391 flat angles P-C4'-P energy: -27.889 tors. eta vs tors. theta energy: -50.823 Dist. restrs. and SS energy: 14.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -784.756290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.756290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.064340 (E_RNA) where: Base-Base interactions energy: -558.165 where: short stacking energy: -239.624 Base-Backbone interact. energy: 1.079 local terms energy: -227.977788 where: bonds (distance) C4'-P energy: -37.659 bonds (distance) P-C4' energy: -53.510 flat angles C4'-P-C4' energy: -53.916 flat angles P-C4'-P energy: -26.734 tors. eta vs tors. theta energy: -56.159 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -707.426986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.426986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.518898 (E_RNA) where: Base-Base interactions energy: -514.932 where: short stacking energy: -215.662 Base-Backbone interact. energy: 3.655 local terms energy: -201.242666 where: bonds (distance) C4'-P energy: -42.718 bonds (distance) P-C4' energy: -35.922 flat angles C4'-P-C4' energy: -47.726 flat angles P-C4'-P energy: -25.568 tors. eta vs tors. theta energy: -49.309 Dist. restrs. and SS energy: 5.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -737.565736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.565736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.796296 (E_RNA) where: Base-Base interactions energy: -504.178 where: short stacking energy: -211.895 Base-Backbone interact. energy: -0.957 local terms energy: -233.661022 where: bonds (distance) C4'-P energy: -34.210 bonds (distance) P-C4' energy: -50.774 flat angles C4'-P-C4' energy: -53.373 flat angles P-C4'-P energy: -33.180 tors. eta vs tors. theta energy: -62.125 Dist. restrs. and SS energy: 1.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -647.205444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.205444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.711426 (E_RNA) where: Base-Base interactions energy: -464.029 where: short stacking energy: -189.275 Base-Backbone interact. energy: -2.541 local terms energy: -182.140949 where: bonds (distance) C4'-P energy: -40.001 bonds (distance) P-C4' energy: -37.859 flat angles C4'-P-C4' energy: -40.730 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -38.139 Dist. restrs. and SS energy: 1.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -700.138794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.138794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.195695 (E_RNA) where: Base-Base interactions energy: -509.146 where: short stacking energy: -193.507 Base-Backbone interact. energy: -0.878 local terms energy: -191.172124 where: bonds (distance) C4'-P energy: -35.249 bonds (distance) P-C4' energy: -48.655 flat angles C4'-P-C4' energy: -27.401 flat angles P-C4'-P energy: -29.166 tors. eta vs tors. theta energy: -50.701 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -620.719774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.719774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.996899 (E_RNA) where: Base-Base interactions energy: -439.664 where: short stacking energy: -176.545 Base-Backbone interact. energy: -1.164 local terms energy: -184.168634 where: bonds (distance) C4'-P energy: -47.109 bonds (distance) P-C4' energy: -36.743 flat angles C4'-P-C4' energy: -41.292 flat angles P-C4'-P energy: -17.828 tors. eta vs tors. theta energy: -41.197 Dist. restrs. and SS energy: 4.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -601.303978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.303978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.610763 (E_RNA) where: Base-Base interactions energy: -417.560 where: short stacking energy: -168.891 Base-Backbone interact. energy: -0.378 local terms energy: -188.673412 where: bonds (distance) C4'-P energy: -31.324 bonds (distance) P-C4' energy: -46.680 flat angles C4'-P-C4' energy: -40.552 flat angles P-C4'-P energy: -30.317 tors. eta vs tors. theta energy: -39.800 Dist. restrs. and SS energy: 5.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -837.868938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.868938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.153909 (E_RNA) where: Base-Base interactions energy: -593.322 where: short stacking energy: -229.314 Base-Backbone interact. energy: 1.015 local terms energy: -247.846178 where: bonds (distance) C4'-P energy: -51.723 bonds (distance) P-C4' energy: -48.820 flat angles C4'-P-C4' energy: -51.709 flat angles P-C4'-P energy: -38.145 tors. eta vs tors. theta energy: -57.449 Dist. restrs. and SS energy: 2.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -736.771429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.771429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.563755 (E_RNA) where: Base-Base interactions energy: -527.870 where: short stacking energy: -233.894 Base-Backbone interact. energy: -0.637 local terms energy: -213.056336 where: bonds (distance) C4'-P energy: -35.273 bonds (distance) P-C4' energy: -42.713 flat angles C4'-P-C4' energy: -53.311 flat angles P-C4'-P energy: -31.055 tors. eta vs tors. theta energy: -50.705 Dist. restrs. and SS energy: 4.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -842.066629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.066629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.333929 (E_RNA) where: Base-Base interactions energy: -597.876 where: short stacking energy: -254.171 Base-Backbone interact. energy: 0.828 local terms energy: -246.285276 where: bonds (distance) C4'-P energy: -42.336 bonds (distance) P-C4' energy: -50.440 flat angles C4'-P-C4' energy: -49.542 flat angles P-C4'-P energy: -36.014 tors. eta vs tors. theta energy: -67.953 Dist. restrs. and SS energy: 1.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -750.388359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.388359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.095561 (E_RNA) where: Base-Base interactions energy: -536.536 where: short stacking energy: -213.392 Base-Backbone interact. energy: -0.129 local terms energy: -218.430398 where: bonds (distance) C4'-P energy: -48.585 bonds (distance) P-C4' energy: -39.541 flat angles C4'-P-C4' energy: -53.143 flat angles P-C4'-P energy: -25.470 tors. eta vs tors. theta energy: -51.691 Dist. restrs. and SS energy: 4.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -763.515450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.515450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.022693 (E_RNA) where: Base-Base interactions energy: -537.546 where: short stacking energy: -211.515 Base-Backbone interact. energy: -1.218 local terms energy: -226.259095 where: bonds (distance) C4'-P energy: -40.421 bonds (distance) P-C4' energy: -48.935 flat angles C4'-P-C4' energy: -54.186 flat angles P-C4'-P energy: -29.974 tors. eta vs tors. theta energy: -52.744 Dist. restrs. and SS energy: 1.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -693.256579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.256579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.116123 (E_RNA) where: Base-Base interactions energy: -495.155 where: short stacking energy: -184.996 Base-Backbone interact. energy: 0.176 local terms energy: -203.137364 where: bonds (distance) C4'-P energy: -46.432 bonds (distance) P-C4' energy: -40.431 flat angles C4'-P-C4' energy: -47.120 flat angles P-C4'-P energy: -28.547 tors. eta vs tors. theta energy: -40.608 Dist. restrs. and SS energy: 4.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -715.041068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.041068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.715606 (E_RNA) where: Base-Base interactions energy: -517.279 where: short stacking energy: -212.617 Base-Backbone interact. energy: -2.217 local terms energy: -197.219584 where: bonds (distance) C4'-P energy: -44.598 bonds (distance) P-C4' energy: -37.193 flat angles C4'-P-C4' energy: -43.947 flat angles P-C4'-P energy: -25.008 tors. eta vs tors. theta energy: -46.474 Dist. restrs. and SS energy: 1.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -656.290529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.290529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.069883 (E_RNA) where: Base-Base interactions energy: -467.924 where: short stacking energy: -192.126 Base-Backbone interact. energy: -2.123 local terms energy: -195.023024 where: bonds (distance) C4'-P energy: -47.233 bonds (distance) P-C4' energy: -45.636 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -27.690 tors. eta vs tors. theta energy: -44.719 Dist. restrs. and SS energy: 8.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -654.770447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.770447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.857240 (E_RNA) where: Base-Base interactions energy: -480.564 where: short stacking energy: -186.288 Base-Backbone interact. energy: -1.590 local terms energy: -174.703707 where: bonds (distance) C4'-P energy: -37.233 bonds (distance) P-C4' energy: -36.358 flat angles C4'-P-C4' energy: -42.540 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -35.246 Dist. restrs. and SS energy: 2.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -614.496066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.496066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.540987 (E_RNA) where: Base-Base interactions energy: -433.802 where: short stacking energy: -167.634 Base-Backbone interact. energy: -1.072 local terms energy: -181.667217 where: bonds (distance) C4'-P energy: -33.631 bonds (distance) P-C4' energy: -37.788 flat angles C4'-P-C4' energy: -42.309 flat angles P-C4'-P energy: -31.023 tors. eta vs tors. theta energy: -36.917 Dist. restrs. and SS energy: 2.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -829.852760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.852760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.364949 (E_RNA) where: Base-Base interactions energy: -588.711 where: short stacking energy: -230.882 Base-Backbone interact. energy: -0.361 local terms energy: -243.292953 where: bonds (distance) C4'-P energy: -47.695 bonds (distance) P-C4' energy: -52.258 flat angles C4'-P-C4' energy: -56.372 flat angles P-C4'-P energy: -30.402 tors. eta vs tors. theta energy: -56.566 Dist. restrs. and SS energy: 2.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -871.104986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.104986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.686152 (E_RNA) where: Base-Base interactions energy: -619.650 where: short stacking energy: -258.479 Base-Backbone interact. energy: -0.833 local terms energy: -251.203835 where: bonds (distance) C4'-P energy: -53.859 bonds (distance) P-C4' energy: -41.030 flat angles C4'-P-C4' energy: -47.861 flat angles P-C4'-P energy: -41.865 tors. eta vs tors. theta energy: -66.589 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -734.042482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.042482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.085721 (E_RNA) where: Base-Base interactions energy: -510.632 where: short stacking energy: -229.993 Base-Backbone interact. energy: -2.905 local terms energy: -228.548836 where: bonds (distance) C4'-P energy: -41.191 bonds (distance) P-C4' energy: -50.496 flat angles C4'-P-C4' energy: -49.577 flat angles P-C4'-P energy: -28.384 tors. eta vs tors. theta energy: -58.900 Dist. restrs. and SS energy: 8.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -801.658432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.658432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.965111 (E_RNA) where: Base-Base interactions energy: -562.112 where: short stacking energy: -228.010 Base-Backbone interact. energy: 0.149 local terms energy: -241.001551 where: bonds (distance) C4'-P energy: -49.517 bonds (distance) P-C4' energy: -43.374 flat angles C4'-P-C4' energy: -52.162 flat angles P-C4'-P energy: -31.543 tors. eta vs tors. theta energy: -64.405 Dist. restrs. and SS energy: 1.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -691.479761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.479761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.562510 (E_RNA) where: Base-Base interactions energy: -501.382 where: short stacking energy: -209.306 Base-Backbone interact. energy: -0.646 local terms energy: -198.534165 where: bonds (distance) C4'-P energy: -40.679 bonds (distance) P-C4' energy: -33.904 flat angles C4'-P-C4' energy: -46.619 flat angles P-C4'-P energy: -33.500 tors. eta vs tors. theta energy: -43.832 Dist. restrs. and SS energy: 9.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -751.631113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.631113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.861858 (E_RNA) where: Base-Base interactions energy: -533.837 where: short stacking energy: -213.954 Base-Backbone interact. energy: 1.285 local terms energy: -221.309079 where: bonds (distance) C4'-P energy: -43.513 bonds (distance) P-C4' energy: -44.104 flat angles C4'-P-C4' energy: -44.142 flat angles P-C4'-P energy: -34.456 tors. eta vs tors. theta energy: -55.094 Dist. restrs. and SS energy: 2.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -691.848579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.848579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.047050 (E_RNA) where: Base-Base interactions energy: -488.142 where: short stacking energy: -198.894 Base-Backbone interact. energy: -0.923 local terms energy: -208.982253 where: bonds (distance) C4'-P energy: -31.332 bonds (distance) P-C4' energy: -47.853 flat angles C4'-P-C4' energy: -50.425 flat angles P-C4'-P energy: -30.717 tors. eta vs tors. theta energy: -48.655 Dist. restrs. and SS energy: 6.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -679.771719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.771719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.219354 (E_RNA) where: Base-Base interactions energy: -484.067 where: short stacking energy: -186.171 Base-Backbone interact. energy: 1.443 local terms energy: -197.595095 where: bonds (distance) C4'-P energy: -43.469 bonds (distance) P-C4' energy: -43.341 flat angles C4'-P-C4' energy: -43.626 flat angles P-C4'-P energy: -35.574 tors. eta vs tors. theta energy: -31.584 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -646.737159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.737159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.749961 (E_RNA) where: Base-Base interactions energy: -466.930 where: short stacking energy: -196.560 Base-Backbone interact. energy: -1.113 local terms energy: -183.707492 where: bonds (distance) C4'-P energy: -31.305 bonds (distance) P-C4' energy: -45.529 flat angles C4'-P-C4' energy: -41.640 flat angles P-C4'-P energy: -32.080 tors. eta vs tors. theta energy: -33.154 Dist. restrs. and SS energy: 5.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -648.374631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.374631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.281860 (E_RNA) where: Base-Base interactions energy: -482.232 where: short stacking energy: -193.318 Base-Backbone interact. energy: 0.173 local terms energy: -167.223293 where: bonds (distance) C4'-P energy: -37.899 bonds (distance) P-C4' energy: -23.191 flat angles C4'-P-C4' energy: -33.306 flat angles P-C4'-P energy: -29.658 tors. eta vs tors. theta energy: -43.169 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -876.535342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.535342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.079192 (E_RNA) where: Base-Base interactions energy: -606.142 where: short stacking energy: -261.409 Base-Backbone interact. energy: -1.932 local terms energy: -269.005509 where: bonds (distance) C4'-P energy: -56.064 bonds (distance) P-C4' energy: -47.190 flat angles C4'-P-C4' energy: -56.545 flat angles P-C4'-P energy: -38.889 tors. eta vs tors. theta energy: -70.317 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -827.562016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.562016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.428375 (E_RNA) where: Base-Base interactions energy: -575.962 where: short stacking energy: -240.435 Base-Backbone interact. energy: -1.479 local terms energy: -252.987507 where: bonds (distance) C4'-P energy: -49.903 bonds (distance) P-C4' energy: -49.466 flat angles C4'-P-C4' energy: -51.971 flat angles P-C4'-P energy: -36.972 tors. eta vs tors. theta energy: -64.675 Dist. restrs. and SS energy: 2.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -813.906345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.906345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.422006 (E_RNA) where: Base-Base interactions energy: -586.808 where: short stacking energy: -238.869 Base-Backbone interact. energy: -0.599 local terms energy: -227.015150 where: bonds (distance) C4'-P energy: -43.828 bonds (distance) P-C4' energy: -42.891 flat angles C4'-P-C4' energy: -48.814 flat angles P-C4'-P energy: -31.904 tors. eta vs tors. theta energy: -59.578 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -738.139795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.139795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.474192 (E_RNA) where: Base-Base interactions energy: -527.039 where: short stacking energy: -204.249 Base-Backbone interact. energy: -0.755 local terms energy: -220.680982 where: bonds (distance) C4'-P energy: -43.233 bonds (distance) P-C4' energy: -48.229 flat angles C4'-P-C4' energy: -52.346 flat angles P-C4'-P energy: -26.398 tors. eta vs tors. theta energy: -50.475 Dist. restrs. and SS energy: 10.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -766.917122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.917122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.351955 (E_RNA) where: Base-Base interactions energy: -551.884 where: short stacking energy: -213.783 Base-Backbone interact. energy: -0.185 local terms energy: -217.283244 where: bonds (distance) C4'-P energy: -42.346 bonds (distance) P-C4' energy: -48.431 flat angles C4'-P-C4' energy: -46.776 flat angles P-C4'-P energy: -29.083 tors. eta vs tors. theta energy: -50.647 Dist. restrs. and SS energy: 2.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -664.427020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.427020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.660432 (E_RNA) where: Base-Base interactions energy: -458.745 where: short stacking energy: -186.658 Base-Backbone interact. energy: 0.517 local terms energy: -212.432058 where: bonds (distance) C4'-P energy: -42.508 bonds (distance) P-C4' energy: -50.615 flat angles C4'-P-C4' energy: -48.332 flat angles P-C4'-P energy: -26.099 tors. eta vs tors. theta energy: -44.877 Dist. restrs. and SS energy: 6.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -721.240628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.240628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.019271 (E_RNA) where: Base-Base interactions energy: -503.515 where: short stacking energy: -209.407 Base-Backbone interact. energy: -0.358 local terms energy: -218.145865 where: bonds (distance) C4'-P energy: -43.734 bonds (distance) P-C4' energy: -42.264 flat angles C4'-P-C4' energy: -49.047 flat angles P-C4'-P energy: -32.001 tors. eta vs tors. theta energy: -51.100 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -677.662113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.662113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.792996 (E_RNA) where: Base-Base interactions energy: -479.888 where: short stacking energy: -202.209 Base-Backbone interact. energy: -1.546 local terms energy: -202.359930 where: bonds (distance) C4'-P energy: -37.444 bonds (distance) P-C4' energy: -43.376 flat angles C4'-P-C4' energy: -42.589 flat angles P-C4'-P energy: -29.147 tors. eta vs tors. theta energy: -49.804 Dist. restrs. and SS energy: 6.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -637.900508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.900508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.620941 (E_RNA) where: Base-Base interactions energy: -449.885 where: short stacking energy: -178.166 Base-Backbone interact. energy: -1.740 local terms energy: -188.995314 where: bonds (distance) C4'-P energy: -32.989 bonds (distance) P-C4' energy: -43.150 flat angles C4'-P-C4' energy: -42.522 flat angles P-C4'-P energy: -30.597 tors. eta vs tors. theta energy: -39.737 Dist. restrs. and SS energy: 2.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -648.580014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.580014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.920224 (E_RNA) where: Base-Base interactions energy: -485.450 where: short stacking energy: -187.577 Base-Backbone interact. energy: -1.566 local terms energy: -161.904750 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -42.970 flat angles C4'-P-C4' energy: -40.806 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -32.033 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -877.412489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.412489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.149194 (E_RNA) where: Base-Base interactions energy: -609.929 where: short stacking energy: -258.816 Base-Backbone interact. energy: -0.224 local terms energy: -269.996160 where: bonds (distance) C4'-P energy: -49.304 bonds (distance) P-C4' energy: -58.410 flat angles C4'-P-C4' energy: -56.031 flat angles P-C4'-P energy: -38.557 tors. eta vs tors. theta energy: -67.695 Dist. restrs. and SS energy: 2.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -849.714001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.714001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.618632 (E_RNA) where: Base-Base interactions energy: -613.690 where: short stacking energy: -245.355 Base-Backbone interact. energy: -0.641 local terms energy: -236.287496 where: bonds (distance) C4'-P energy: -44.655 bonds (distance) P-C4' energy: -47.059 flat angles C4'-P-C4' energy: -49.520 flat angles P-C4'-P energy: -32.182 tors. eta vs tors. theta energy: -62.872 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -810.967726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.967726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.862910 (E_RNA) where: Base-Base interactions energy: -578.433 where: short stacking energy: -230.922 Base-Backbone interact. energy: 3.772 local terms energy: -238.202223 where: bonds (distance) C4'-P energy: -41.863 bonds (distance) P-C4' energy: -56.675 flat angles C4'-P-C4' energy: -50.331 flat angles P-C4'-P energy: -37.900 tors. eta vs tors. theta energy: -51.434 Dist. restrs. and SS energy: 1.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -795.354217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.354217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.056565 (E_RNA) where: Base-Base interactions energy: -562.341 where: short stacking energy: -228.559 Base-Backbone interact. energy: -1.607 local terms energy: -232.108207 where: bonds (distance) C4'-P energy: -41.572 bonds (distance) P-C4' energy: -45.028 flat angles C4'-P-C4' energy: -57.725 flat angles P-C4'-P energy: -33.246 tors. eta vs tors. theta energy: -54.538 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -700.290230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.290230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.573742 (E_RNA) where: Base-Base interactions energy: -497.971 where: short stacking energy: -205.524 Base-Backbone interact. energy: 3.473 local terms energy: -214.076509 where: bonds (distance) C4'-P energy: -31.223 bonds (distance) P-C4' energy: -48.624 flat angles C4'-P-C4' energy: -51.810 flat angles P-C4'-P energy: -32.890 tors. eta vs tors. theta energy: -49.530 Dist. restrs. and SS energy: 8.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -741.093121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.093121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.288273 (E_RNA) where: Base-Base interactions energy: -514.416 where: short stacking energy: -212.050 Base-Backbone interact. energy: 1.461 local terms energy: -228.333086 where: bonds (distance) C4'-P energy: -33.091 bonds (distance) P-C4' energy: -47.145 flat angles C4'-P-C4' energy: -56.955 flat angles P-C4'-P energy: -38.178 tors. eta vs tors. theta energy: -52.965 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -654.590997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.590997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.003255 (E_RNA) where: Base-Base interactions energy: -467.626 where: short stacking energy: -188.625 Base-Backbone interact. energy: -0.402 local terms energy: -196.975541 where: bonds (distance) C4'-P energy: -36.050 bonds (distance) P-C4' energy: -45.597 flat angles C4'-P-C4' energy: -48.953 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -45.360 Dist. restrs. and SS energy: 10.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -674.043591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.043591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.331957 (E_RNA) where: Base-Base interactions energy: -471.894 where: short stacking energy: -202.856 Base-Backbone interact. energy: -0.808 local terms energy: -202.630429 where: bonds (distance) C4'-P energy: -41.493 bonds (distance) P-C4' energy: -33.057 flat angles C4'-P-C4' energy: -51.811 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -51.172 Dist. restrs. and SS energy: 1.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -659.790369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.790369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.788699 (E_RNA) where: Base-Base interactions energy: -466.469 where: short stacking energy: -191.951 Base-Backbone interact. energy: 2.195 local terms energy: -205.514951 where: bonds (distance) C4'-P energy: -36.714 bonds (distance) P-C4' energy: -45.250 flat angles C4'-P-C4' energy: -46.797 flat angles P-C4'-P energy: -26.462 tors. eta vs tors. theta energy: -50.292 Dist. restrs. and SS energy: 9.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -666.689761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.689761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.361107 (E_RNA) where: Base-Base interactions energy: -481.909 where: short stacking energy: -193.533 Base-Backbone interact. energy: -0.262 local terms energy: -185.190120 where: bonds (distance) C4'-P energy: -33.519 bonds (distance) P-C4' energy: -43.635 flat angles C4'-P-C4' energy: -44.051 flat angles P-C4'-P energy: -26.632 tors. eta vs tors. theta energy: -37.353 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -883.769349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.769349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.391478 (E_RNA) where: Base-Base interactions energy: -618.436 where: short stacking energy: -260.921 Base-Backbone interact. energy: -0.263 local terms energy: -265.692217 where: bonds (distance) C4'-P energy: -49.600 bonds (distance) P-C4' energy: -51.238 flat angles C4'-P-C4' energy: -54.368 flat angles P-C4'-P energy: -44.998 tors. eta vs tors. theta energy: -65.489 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -880.702507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.702507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.701617 (E_RNA) where: Base-Base interactions energy: -649.371 where: short stacking energy: -270.883 Base-Backbone interact. energy: -1.413 local terms energy: -230.917580 where: bonds (distance) C4'-P energy: -47.827 bonds (distance) P-C4' energy: -37.944 flat angles C4'-P-C4' energy: -49.850 flat angles P-C4'-P energy: -35.423 tors. eta vs tors. theta energy: -59.873 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -825.254066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.254066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.902702 (E_RNA) where: Base-Base interactions energy: -585.882 where: short stacking energy: -245.439 Base-Backbone interact. energy: -1.237 local terms energy: -238.783979 where: bonds (distance) C4'-P energy: -50.457 bonds (distance) P-C4' energy: -47.528 flat angles C4'-P-C4' energy: -48.289 flat angles P-C4'-P energy: -34.076 tors. eta vs tors. theta energy: -58.433 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -800.548218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.548218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.689287 (E_RNA) where: Base-Base interactions energy: -565.924 where: short stacking energy: -214.127 Base-Backbone interact. energy: 2.438 local terms energy: -239.203650 where: bonds (distance) C4'-P energy: -45.612 bonds (distance) P-C4' energy: -49.694 flat angles C4'-P-C4' energy: -56.522 flat angles P-C4'-P energy: -30.489 tors. eta vs tors. theta energy: -56.886 Dist. restrs. and SS energy: 2.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -795.608668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.608668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.987473 (E_RNA) where: Base-Base interactions energy: -569.391 where: short stacking energy: -224.262 Base-Backbone interact. energy: -0.821 local terms energy: -225.775488 where: bonds (distance) C4'-P energy: -41.991 bonds (distance) P-C4' energy: -53.169 flat angles C4'-P-C4' energy: -43.720 flat angles P-C4'-P energy: -32.519 tors. eta vs tors. theta energy: -54.377 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -675.605855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.605855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.134902 (E_RNA) where: Base-Base interactions energy: -475.432 where: short stacking energy: -209.408 Base-Backbone interact. energy: -0.432 local terms energy: -209.271196 where: bonds (distance) C4'-P energy: -51.135 bonds (distance) P-C4' energy: -42.115 flat angles C4'-P-C4' energy: -44.415 flat angles P-C4'-P energy: -24.325 tors. eta vs tors. theta energy: -47.281 Dist. restrs. and SS energy: 9.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -681.979802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.979802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.371391 (E_RNA) where: Base-Base interactions energy: -476.177 where: short stacking energy: -192.674 Base-Backbone interact. energy: -0.439 local terms energy: -208.755074 where: bonds (distance) C4'-P energy: -53.491 bonds (distance) P-C4' energy: -42.970 flat angles C4'-P-C4' energy: -42.409 flat angles P-C4'-P energy: -29.118 tors. eta vs tors. theta energy: -40.768 Dist. restrs. and SS energy: 3.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -646.549884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.549884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.976946 (E_RNA) where: Base-Base interactions energy: -456.640 where: short stacking energy: -191.715 Base-Backbone interact. energy: -0.838 local terms energy: -197.499121 where: bonds (distance) C4'-P energy: -36.639 bonds (distance) P-C4' energy: -42.072 flat angles C4'-P-C4' energy: -44.577 flat angles P-C4'-P energy: -28.535 tors. eta vs tors. theta energy: -45.676 Dist. restrs. and SS energy: 8.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -694.995222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.995222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.316657 (E_RNA) where: Base-Base interactions energy: -493.824 where: short stacking energy: -194.709 Base-Backbone interact. energy: -2.087 local terms energy: -199.406046 where: bonds (distance) C4'-P energy: -33.809 bonds (distance) P-C4' energy: -45.429 flat angles C4'-P-C4' energy: -41.929 flat angles P-C4'-P energy: -33.045 tors. eta vs tors. theta energy: -45.194 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -652.633625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.633625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.309616 (E_RNA) where: Base-Base interactions energy: -473.991 where: short stacking energy: -180.391 Base-Backbone interact. energy: -1.191 local terms energy: -179.127460 where: bonds (distance) C4'-P energy: -36.721 bonds (distance) P-C4' energy: -43.311 flat angles C4'-P-C4' energy: -37.084 flat angles P-C4'-P energy: -28.609 tors. eta vs tors. theta energy: -33.402 Dist. restrs. and SS energy: 1.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -881.836049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.836049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.470565 (E_RNA) where: Base-Base interactions energy: -614.595 where: short stacking energy: -254.284 Base-Backbone interact. energy: -1.237 local terms energy: -266.638573 where: bonds (distance) C4'-P energy: -57.692 bonds (distance) P-C4' energy: -49.678 flat angles C4'-P-C4' energy: -59.660 flat angles P-C4'-P energy: -34.805 tors. eta vs tors. theta energy: -64.803 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -878.167635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.167635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.440344 (E_RNA) where: Base-Base interactions energy: -630.752 where: short stacking energy: -249.311 Base-Backbone interact. energy: 1.052 local terms energy: -249.739822 where: bonds (distance) C4'-P energy: -51.685 bonds (distance) P-C4' energy: -45.269 flat angles C4'-P-C4' energy: -48.558 flat angles P-C4'-P energy: -36.026 tors. eta vs tors. theta energy: -68.202 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -816.280221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.280221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.959896 (E_RNA) where: Base-Base interactions energy: -586.612 where: short stacking energy: -236.157 Base-Backbone interact. energy: -0.339 local terms energy: -230.009512 where: bonds (distance) C4'-P energy: -43.833 bonds (distance) P-C4' energy: -39.873 flat angles C4'-P-C4' energy: -50.474 flat angles P-C4'-P energy: -37.939 tors. eta vs tors. theta energy: -57.890 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -801.348714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.348714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.633798 (E_RNA) where: Base-Base interactions energy: -575.889 where: short stacking energy: -211.885 Base-Backbone interact. energy: 0.131 local terms energy: -227.875691 where: bonds (distance) C4'-P energy: -49.101 bonds (distance) P-C4' energy: -46.866 flat angles C4'-P-C4' energy: -43.925 flat angles P-C4'-P energy: -38.751 tors. eta vs tors. theta energy: -49.233 Dist. restrs. and SS energy: 2.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -801.242216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.242216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.843664 (E_RNA) where: Base-Base interactions energy: -572.257 where: short stacking energy: -235.578 Base-Backbone interact. energy: 0.212 local terms energy: -229.798199 where: bonds (distance) C4'-P energy: -48.721 bonds (distance) P-C4' energy: -36.113 flat angles C4'-P-C4' energy: -50.242 flat angles P-C4'-P energy: -27.867 tors. eta vs tors. theta energy: -66.855 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -675.663854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.663854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.875812 (E_RNA) where: Base-Base interactions energy: -496.149 where: short stacking energy: -211.953 Base-Backbone interact. energy: 0.338 local terms energy: -182.065285 where: bonds (distance) C4'-P energy: -37.764 bonds (distance) P-C4' energy: -29.305 flat angles C4'-P-C4' energy: -36.504 flat angles P-C4'-P energy: -32.833 tors. eta vs tors. theta energy: -45.660 Dist. restrs. and SS energy: 2.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -682.796809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.796809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.368012 (E_RNA) where: Base-Base interactions energy: -486.869 where: short stacking energy: -220.210 Base-Backbone interact. energy: 3.769 local terms energy: -208.268289 where: bonds (distance) C4'-P energy: -40.893 bonds (distance) P-C4' energy: -35.962 flat angles C4'-P-C4' energy: -53.674 flat angles P-C4'-P energy: -27.924 tors. eta vs tors. theta energy: -49.816 Dist. restrs. and SS energy: 8.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -725.192402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.192402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.803568 (E_RNA) where: Base-Base interactions energy: -536.939 where: short stacking energy: -208.629 Base-Backbone interact. energy: -1.304 local terms energy: -188.560809 where: bonds (distance) C4'-P energy: -38.456 bonds (distance) P-C4' energy: -35.785 flat angles C4'-P-C4' energy: -47.124 flat angles P-C4'-P energy: -14.824 tors. eta vs tors. theta energy: -52.372 Dist. restrs. and SS energy: 1.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -611.890536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.890536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.518786 (E_RNA) where: Base-Base interactions energy: -425.980 where: short stacking energy: -174.179 Base-Backbone interact. energy: 1.798 local terms energy: -192.336255 where: bonds (distance) C4'-P energy: -30.461 bonds (distance) P-C4' energy: -50.338 flat angles C4'-P-C4' energy: -45.798 flat angles P-C4'-P energy: -29.337 tors. eta vs tors. theta energy: -36.402 Dist. restrs. and SS energy: 4.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -645.650434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.650434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.715125 (E_RNA) where: Base-Base interactions energy: -470.077 where: short stacking energy: -180.519 Base-Backbone interact. energy: -1.275 local terms energy: -175.363486 where: bonds (distance) C4'-P energy: -34.948 bonds (distance) P-C4' energy: -38.914 flat angles C4'-P-C4' energy: -45.140 flat angles P-C4'-P energy: -19.293 tors. eta vs tors. theta energy: -37.068 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -907.402022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.402022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.159054 (E_RNA) where: Base-Base interactions energy: -641.440 where: short stacking energy: -256.149 Base-Backbone interact. energy: -0.510 local terms energy: -266.209097 where: bonds (distance) C4'-P energy: -52.439 bonds (distance) P-C4' energy: -56.482 flat angles C4'-P-C4' energy: -57.295 flat angles P-C4'-P energy: -35.150 tors. eta vs tors. theta energy: -64.843 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -851.133157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.133157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.358304 (E_RNA) where: Base-Base interactions energy: -607.637 where: short stacking energy: -264.340 Base-Backbone interact. energy: -1.350 local terms energy: -243.371722 where: bonds (distance) C4'-P energy: -43.632 bonds (distance) P-C4' energy: -45.930 flat angles C4'-P-C4' energy: -56.783 flat angles P-C4'-P energy: -29.372 tors. eta vs tors. theta energy: -67.655 Dist. restrs. and SS energy: 1.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -817.852747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.852747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.243140 (E_RNA) where: Base-Base interactions energy: -568.767 where: short stacking energy: -235.769 Base-Backbone interact. energy: -2.182 local terms energy: -248.294481 where: bonds (distance) C4'-P energy: -41.732 bonds (distance) P-C4' energy: -54.151 flat angles C4'-P-C4' energy: -55.283 flat angles P-C4'-P energy: -35.445 tors. eta vs tors. theta energy: -61.684 Dist. restrs. and SS energy: 1.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -813.120875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.120875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.891686 (E_RNA) where: Base-Base interactions energy: -578.718 where: short stacking energy: -233.606 Base-Backbone interact. energy: -1.355 local terms energy: -234.818268 where: bonds (distance) C4'-P energy: -41.819 bonds (distance) P-C4' energy: -50.596 flat angles C4'-P-C4' energy: -58.237 flat angles P-C4'-P energy: -28.582 tors. eta vs tors. theta energy: -55.585 Dist. restrs. and SS energy: 1.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -728.803891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.803891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.109066 (E_RNA) where: Base-Base interactions energy: -508.065 where: short stacking energy: -219.054 Base-Backbone interact. energy: 0.477 local terms energy: -223.521434 where: bonds (distance) C4'-P energy: -49.140 bonds (distance) P-C4' energy: -47.575 flat angles C4'-P-C4' energy: -41.964 flat angles P-C4'-P energy: -32.439 tors. eta vs tors. theta energy: -52.404 Dist. restrs. and SS energy: 2.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -752.997902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.997902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.290890 (E_RNA) where: Base-Base interactions energy: -526.936 where: short stacking energy: -208.537 Base-Backbone interact. energy: 1.624 local terms energy: -227.979185 where: bonds (distance) C4'-P energy: -43.195 bonds (distance) P-C4' energy: -50.684 flat angles C4'-P-C4' energy: -47.697 flat angles P-C4'-P energy: -35.149 tors. eta vs tors. theta energy: -51.253 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -750.496305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.496305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.873726 (E_RNA) where: Base-Base interactions energy: -556.050 where: short stacking energy: -227.832 Base-Backbone interact. energy: 1.287 local terms energy: -197.111152 where: bonds (distance) C4'-P energy: -32.585 bonds (distance) P-C4' energy: -41.518 flat angles C4'-P-C4' energy: -51.767 flat angles P-C4'-P energy: -17.557 tors. eta vs tors. theta energy: -53.685 Dist. restrs. and SS energy: 1.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -628.389325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.389325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.586336 (E_RNA) where: Base-Base interactions energy: -447.711 where: short stacking energy: -183.830 Base-Backbone interact. energy: -1.717 local terms energy: -187.158141 where: bonds (distance) C4'-P energy: -29.842 bonds (distance) P-C4' energy: -43.443 flat angles C4'-P-C4' energy: -48.797 flat angles P-C4'-P energy: -25.368 tors. eta vs tors. theta energy: -39.707 Dist. restrs. and SS energy: 8.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -689.719387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.719387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.504863 (E_RNA) where: Base-Base interactions energy: -489.898 where: short stacking energy: -212.093 Base-Backbone interact. energy: -0.499 local terms energy: -200.108224 where: bonds (distance) C4'-P energy: -30.518 bonds (distance) P-C4' energy: -45.646 flat angles C4'-P-C4' energy: -43.126 flat angles P-C4'-P energy: -32.715 tors. eta vs tors. theta energy: -48.103 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -630.791376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.791376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.281775 (E_RNA) where: Base-Base interactions energy: -437.144 where: short stacking energy: -165.973 Base-Backbone interact. energy: -1.543 local terms energy: -194.594811 where: bonds (distance) C4'-P energy: -34.751 bonds (distance) P-C4' energy: -43.260 flat angles C4'-P-C4' energy: -44.490 flat angles P-C4'-P energy: -31.648 tors. eta vs tors. theta energy: -40.446 Dist. restrs. and SS energy: 2.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -883.652441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.652441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.736811 (E_RNA) where: Base-Base interactions energy: -629.583 where: short stacking energy: -262.503 Base-Backbone interact. energy: -1.642 local terms energy: -253.511210 where: bonds (distance) C4'-P energy: -48.594 bonds (distance) P-C4' energy: -48.270 flat angles C4'-P-C4' energy: -51.290 flat angles P-C4'-P energy: -34.457 tors. eta vs tors. theta energy: -70.901 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -848.220843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.220843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.448613 (E_RNA) where: Base-Base interactions energy: -603.675 where: short stacking energy: -258.126 Base-Backbone interact. energy: -1.238 local terms energy: -244.535922 where: bonds (distance) C4'-P energy: -41.759 bonds (distance) P-C4' energy: -52.825 flat angles C4'-P-C4' energy: -54.737 flat angles P-C4'-P energy: -32.892 tors. eta vs tors. theta energy: -62.324 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -852.945286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.945286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.020276 (E_RNA) where: Base-Base interactions energy: -604.210 where: short stacking energy: -248.785 Base-Backbone interact. energy: -0.723 local terms energy: -249.087035 where: bonds (distance) C4'-P energy: -49.597 bonds (distance) P-C4' energy: -48.073 flat angles C4'-P-C4' energy: -48.123 flat angles P-C4'-P energy: -34.020 tors. eta vs tors. theta energy: -69.273 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -820.327354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.327354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.807840 (E_RNA) where: Base-Base interactions energy: -590.309 where: short stacking energy: -228.546 Base-Backbone interact. energy: -0.463 local terms energy: -230.035262 where: bonds (distance) C4'-P energy: -47.168 bonds (distance) P-C4' energy: -47.112 flat angles C4'-P-C4' energy: -51.807 flat angles P-C4'-P energy: -29.518 tors. eta vs tors. theta energy: -54.431 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -754.392705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.392705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.392157 (E_RNA) where: Base-Base interactions energy: -526.278 where: short stacking energy: -215.218 Base-Backbone interact. energy: -1.059 local terms energy: -228.054739 where: bonds (distance) C4'-P energy: -48.504 bonds (distance) P-C4' energy: -49.283 flat angles C4'-P-C4' energy: -48.791 flat angles P-C4'-P energy: -34.326 tors. eta vs tors. theta energy: -47.150 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -770.423121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.423121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.791276 (E_RNA) where: Base-Base interactions energy: -540.176 where: short stacking energy: -209.823 Base-Backbone interact. energy: -1.025 local terms energy: -229.590454 where: bonds (distance) C4'-P energy: -40.562 bonds (distance) P-C4' energy: -47.447 flat angles C4'-P-C4' energy: -52.467 flat angles P-C4'-P energy: -29.886 tors. eta vs tors. theta energy: -59.228 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -750.202058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.202058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.455700 (E_RNA) where: Base-Base interactions energy: -542.568 where: short stacking energy: -235.233 Base-Backbone interact. energy: -0.875 local terms energy: -208.012863 where: bonds (distance) C4'-P energy: -39.366 bonds (distance) P-C4' energy: -41.734 flat angles C4'-P-C4' energy: -44.264 flat angles P-C4'-P energy: -28.907 tors. eta vs tors. theta energy: -53.742 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -725.335886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.335886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.662970 (E_RNA) where: Base-Base interactions energy: -531.603 where: short stacking energy: -210.632 Base-Backbone interact. energy: -2.976 local terms energy: -191.083667 where: bonds (distance) C4'-P energy: -34.690 bonds (distance) P-C4' energy: -37.239 flat angles C4'-P-C4' energy: -39.520 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -58.212 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -605.557259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.557259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.968530 (E_RNA) where: Base-Base interactions energy: -444.902 where: short stacking energy: -188.851 Base-Backbone interact. energy: 0.261 local terms energy: -168.327090 where: bonds (distance) C4'-P energy: -34.021 bonds (distance) P-C4' energy: -47.833 flat angles C4'-P-C4' energy: -32.602 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -32.356 Dist. restrs. and SS energy: 7.411 (S_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: 15 Temperature: 1.350000 Total energy: -638.730649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.730649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.111174 (E_RNA) where: Base-Base interactions energy: -462.677 where: short stacking energy: -171.253 Base-Backbone interact. energy: -1.119 local terms energy: -175.315143 where: bonds (distance) C4'-P energy: -29.828 bonds (distance) P-C4' energy: -44.529 flat angles C4'-P-C4' energy: -37.342 flat angles P-C4'-P energy: -30.323 tors. eta vs tors. theta energy: -33.293 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -897.939603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.939603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.055857 (E_RNA) where: Base-Base interactions energy: -645.069 where: short stacking energy: -276.303 Base-Backbone interact. energy: -0.401 local terms energy: -252.585360 where: bonds (distance) C4'-P energy: -37.697 bonds (distance) P-C4' energy: -52.029 flat angles C4'-P-C4' energy: -53.695 flat angles P-C4'-P energy: -35.014 tors. eta vs tors. theta energy: -74.150 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -842.149472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.149472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.628455 (E_RNA) where: Base-Base interactions energy: -596.256 where: short stacking energy: -250.183 Base-Backbone interact. energy: -3.547 local terms energy: -242.825710 where: bonds (distance) C4'-P energy: -45.593 bonds (distance) P-C4' energy: -50.675 flat angles C4'-P-C4' energy: -55.727 flat angles P-C4'-P energy: -29.356 tors. eta vs tors. theta energy: -61.474 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -836.639242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.639242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.798103 (E_RNA) where: Base-Base interactions energy: -581.169 where: short stacking energy: -260.448 Base-Backbone interact. energy: -0.364 local terms energy: -256.265379 where: bonds (distance) C4'-P energy: -42.057 bonds (distance) P-C4' energy: -48.363 flat angles C4'-P-C4' energy: -55.029 flat angles P-C4'-P energy: -40.628 tors. eta vs tors. theta energy: -70.188 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -798.256884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.256884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.772537 (E_RNA) where: Base-Base interactions energy: -564.790 where: short stacking energy: -231.967 Base-Backbone interact. energy: 0.533 local terms energy: -235.515778 where: bonds (distance) C4'-P energy: -39.658 bonds (distance) P-C4' energy: -44.903 flat angles C4'-P-C4' energy: -53.333 flat angles P-C4'-P energy: -36.735 tors. eta vs tors. theta energy: -60.887 Dist. restrs. and SS energy: 1.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -794.183001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.183001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.760675 (E_RNA) where: Base-Base interactions energy: -554.076 where: short stacking energy: -241.898 Base-Backbone interact. energy: 1.333 local terms energy: -242.017890 where: bonds (distance) C4'-P energy: -49.932 bonds (distance) P-C4' energy: -41.912 flat angles C4'-P-C4' energy: -52.522 flat angles P-C4'-P energy: -33.859 tors. eta vs tors. theta energy: -63.793 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -755.113388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.113388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.050652 (E_RNA) where: Base-Base interactions energy: -540.371 where: short stacking energy: -213.025 Base-Backbone interact. energy: -1.458 local terms energy: -215.221266 where: bonds (distance) C4'-P energy: -44.553 bonds (distance) P-C4' energy: -40.441 flat angles C4'-P-C4' energy: -53.564 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -51.587 Dist. restrs. and SS energy: 1.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -750.506763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.506763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.770937 (E_RNA) where: Base-Base interactions energy: -539.260 where: short stacking energy: -213.873 Base-Backbone interact. energy: -0.301 local terms energy: -211.209727 where: bonds (distance) C4'-P energy: -42.010 bonds (distance) P-C4' energy: -49.683 flat angles C4'-P-C4' energy: -43.548 flat angles P-C4'-P energy: -15.256 tors. eta vs tors. theta energy: -60.713 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -712.654114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.654114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.161529 (E_RNA) where: Base-Base interactions energy: -510.807 where: short stacking energy: -190.072 Base-Backbone interact. energy: -1.495 local terms energy: -201.859473 where: bonds (distance) C4'-P energy: -37.758 bonds (distance) P-C4' energy: -44.593 flat angles C4'-P-C4' energy: -50.702 flat angles P-C4'-P energy: -25.917 tors. eta vs tors. theta energy: -42.889 Dist. restrs. and SS energy: 1.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -663.421619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.421619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.416199 (E_RNA) where: Base-Base interactions energy: -477.043 where: short stacking energy: -189.099 Base-Backbone interact. energy: 0.115 local terms energy: -187.488998 where: bonds (distance) C4'-P energy: -36.504 bonds (distance) P-C4' energy: -38.601 flat angles C4'-P-C4' energy: -38.884 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -48.607 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -665.196150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.196150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.739213 (E_RNA) where: Base-Base interactions energy: -475.018 where: short stacking energy: -204.517 Base-Backbone interact. energy: 2.436 local terms energy: -195.157563 where: bonds (distance) C4'-P energy: -37.851 bonds (distance) P-C4' energy: -37.497 flat angles C4'-P-C4' energy: -40.988 flat angles P-C4'-P energy: -32.862 tors. eta vs tors. theta energy: -45.959 Dist. restrs. and SS energy: 2.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -863.058230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.058230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.967077 (E_RNA) where: Base-Base interactions energy: -616.415 where: short stacking energy: -255.790 Base-Backbone interact. energy: 0.544 local terms energy: -248.096699 where: bonds (distance) C4'-P energy: -42.573 bonds (distance) P-C4' energy: -52.131 flat angles C4'-P-C4' energy: -46.694 flat angles P-C4'-P energy: -38.628 tors. eta vs tors. theta energy: -68.070 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -837.809474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.809474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.276390 (E_RNA) where: Base-Base interactions energy: -589.031 where: short stacking energy: -244.591 Base-Backbone interact. energy: -1.349 local terms energy: -247.896322 where: bonds (distance) C4'-P energy: -50.147 bonds (distance) P-C4' energy: -50.856 flat angles C4'-P-C4' energy: -54.849 flat angles P-C4'-P energy: -31.604 tors. eta vs tors. theta energy: -60.440 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -847.868129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.868129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.401754 (E_RNA) where: Base-Base interactions energy: -600.301 where: short stacking energy: -245.279 Base-Backbone interact. energy: 0.195 local terms energy: -248.295071 where: bonds (distance) C4'-P energy: -48.537 bonds (distance) P-C4' energy: -53.516 flat angles C4'-P-C4' energy: -53.574 flat angles P-C4'-P energy: -31.884 tors. eta vs tors. theta energy: -60.784 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -793.802924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.802924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.710978 (E_RNA) where: Base-Base interactions energy: -543.598 where: short stacking energy: -231.880 Base-Backbone interact. energy: -1.136 local terms energy: -249.976926 where: bonds (distance) C4'-P energy: -42.065 bonds (distance) P-C4' energy: -48.717 flat angles C4'-P-C4' energy: -56.969 flat angles P-C4'-P energy: -38.646 tors. eta vs tors. theta energy: -63.579 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -798.570054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.570054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.024747 (E_RNA) where: Base-Base interactions energy: -558.175 where: short stacking energy: -228.094 Base-Backbone interact. energy: 0.419 local terms energy: -241.269075 where: bonds (distance) C4'-P energy: -46.573 bonds (distance) P-C4' energy: -49.658 flat angles C4'-P-C4' energy: -48.397 flat angles P-C4'-P energy: -34.042 tors. eta vs tors. theta energy: -62.599 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -747.700251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.700251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.194057 (E_RNA) where: Base-Base interactions energy: -561.739 where: short stacking energy: -220.735 Base-Backbone interact. energy: -1.982 local terms energy: -185.473321 where: bonds (distance) C4'-P energy: -36.484 bonds (distance) P-C4' energy: -30.616 flat angles C4'-P-C4' energy: -43.240 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -51.638 Dist. restrs. and SS energy: 1.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -792.415160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.415160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.094054 (E_RNA) where: Base-Base interactions energy: -568.969 where: short stacking energy: -228.036 Base-Backbone interact. energy: -2.008 local terms energy: -222.117651 where: bonds (distance) C4'-P energy: -44.090 bonds (distance) P-C4' energy: -34.144 flat angles C4'-P-C4' energy: -48.124 flat angles P-C4'-P energy: -32.842 tors. eta vs tors. theta energy: -62.918 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -733.783597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.783597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.067008 (E_RNA) where: Base-Base interactions energy: -537.764 where: short stacking energy: -213.505 Base-Backbone interact. energy: -0.645 local terms energy: -196.658001 where: bonds (distance) C4'-P energy: -30.914 bonds (distance) P-C4' energy: -38.178 flat angles C4'-P-C4' energy: -45.309 flat angles P-C4'-P energy: -33.356 tors. eta vs tors. theta energy: -48.900 Dist. restrs. and SS energy: 1.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -723.280410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.280410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.217899 (E_RNA) where: Base-Base interactions energy: -504.627 where: short stacking energy: -197.597 Base-Backbone interact. energy: -0.149 local terms energy: -219.441884 where: bonds (distance) C4'-P energy: -34.483 bonds (distance) P-C4' energy: -44.055 flat angles C4'-P-C4' energy: -55.823 flat angles P-C4'-P energy: -34.834 tors. eta vs tors. theta energy: -50.247 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -634.273344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.273344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.585288 (E_RNA) where: Base-Base interactions energy: -457.180 where: short stacking energy: -194.838 Base-Backbone interact. energy: 2.330 local terms energy: -182.734943 where: bonds (distance) C4'-P energy: -31.242 bonds (distance) P-C4' energy: -41.290 flat angles C4'-P-C4' energy: -45.767 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: -43.932 Dist. restrs. and SS energy: 3.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -894.496726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.496726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.962172 (E_RNA) where: Base-Base interactions energy: -636.368 where: short stacking energy: -270.037 Base-Backbone interact. energy: -0.545 local terms energy: -258.049423 where: bonds (distance) C4'-P energy: -44.164 bonds (distance) P-C4' energy: -42.940 flat angles C4'-P-C4' energy: -59.573 flat angles P-C4'-P energy: -34.461 tors. eta vs tors. theta energy: -76.912 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -853.474238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.474238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.751607 (E_RNA) where: Base-Base interactions energy: -603.961 where: short stacking energy: -247.093 Base-Backbone interact. energy: 0.152 local terms energy: -250.942983 where: bonds (distance) C4'-P energy: -45.958 bonds (distance) P-C4' energy: -43.797 flat angles C4'-P-C4' energy: -57.310 flat angles P-C4'-P energy: -41.461 tors. eta vs tors. theta energy: -62.418 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -806.428309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.428309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.046040 (E_RNA) where: Base-Base interactions energy: -569.826 where: short stacking energy: -229.666 Base-Backbone interact. energy: -1.194 local terms energy: -236.025500 where: bonds (distance) C4'-P energy: -50.417 bonds (distance) P-C4' energy: -37.220 flat angles C4'-P-C4' energy: -56.235 flat angles P-C4'-P energy: -29.734 tors. eta vs tors. theta energy: -62.419 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -815.557012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.557012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.110782 (E_RNA) where: Base-Base interactions energy: -580.377 where: short stacking energy: -246.600 Base-Backbone interact. energy: -0.265 local terms energy: -235.468362 where: bonds (distance) C4'-P energy: -41.523 bonds (distance) P-C4' energy: -49.151 flat angles C4'-P-C4' energy: -50.243 flat angles P-C4'-P energy: -32.292 tors. eta vs tors. theta energy: -62.260 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -771.166285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.166285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.080699 (E_RNA) where: Base-Base interactions energy: -540.797 where: short stacking energy: -208.605 Base-Backbone interact. energy: -2.102 local terms energy: -234.182288 where: bonds (distance) C4'-P energy: -56.110 bonds (distance) P-C4' energy: -42.536 flat angles C4'-P-C4' energy: -52.289 flat angles P-C4'-P energy: -37.022 tors. eta vs tors. theta energy: -46.226 Dist. restrs. and SS energy: 5.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -813.561297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.561297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.410742 (E_RNA) where: Base-Base interactions energy: -579.425 where: short stacking energy: -241.577 Base-Backbone interact. energy: 0.419 local terms energy: -235.403809 where: bonds (distance) C4'-P energy: -41.304 bonds (distance) P-C4' energy: -41.774 flat angles C4'-P-C4' energy: -53.852 flat angles P-C4'-P energy: -36.153 tors. eta vs tors. theta energy: -62.321 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -741.558089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.558089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.860187 (E_RNA) where: Base-Base interactions energy: -534.084 where: short stacking energy: -204.824 Base-Backbone interact. energy: 0.688 local terms energy: -208.464768 where: bonds (distance) C4'-P energy: -48.240 bonds (distance) P-C4' energy: -44.821 flat angles C4'-P-C4' energy: -37.603 flat angles P-C4'-P energy: -25.836 tors. eta vs tors. theta energy: -51.965 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -719.796143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.796143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.452717 (E_RNA) where: Base-Base interactions energy: -508.485 where: short stacking energy: -193.080 Base-Backbone interact. energy: -1.022 local terms energy: -210.946130 where: bonds (distance) C4'-P energy: -46.179 bonds (distance) P-C4' energy: -51.703 flat angles C4'-P-C4' energy: -39.649 flat angles P-C4'-P energy: -25.372 tors. eta vs tors. theta energy: -48.044 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -694.378085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.378085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.969050 (E_RNA) where: Base-Base interactions energy: -488.019 where: short stacking energy: -193.504 Base-Backbone interact. energy: -0.198 local terms energy: -206.751689 where: bonds (distance) C4'-P energy: -43.753 bonds (distance) P-C4' energy: -43.775 flat angles C4'-P-C4' energy: -45.115 flat angles P-C4'-P energy: -30.367 tors. eta vs tors. theta energy: -43.743 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -605.212600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.212600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.264159 (E_RNA) where: Base-Base interactions energy: -418.811 where: short stacking energy: -165.372 Base-Backbone interact. energy: -0.719 local terms energy: -189.733922 where: bonds (distance) C4'-P energy: -42.784 bonds (distance) P-C4' energy: -41.395 flat angles C4'-P-C4' energy: -43.820 flat angles P-C4'-P energy: -27.098 tors. eta vs tors. theta energy: -34.637 Dist. restrs. and SS energy: 4.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -894.850772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.850772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.083720 (E_RNA) where: Base-Base interactions energy: -637.270 where: short stacking energy: -276.974 Base-Backbone interact. energy: -0.145 local terms energy: -258.668545 where: bonds (distance) C4'-P energy: -50.371 bonds (distance) P-C4' energy: -52.576 flat angles C4'-P-C4' energy: -51.695 flat angles P-C4'-P energy: -34.127 tors. eta vs tors. theta energy: -69.899 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -841.556033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.556033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.554977 (E_RNA) where: Base-Base interactions energy: -605.725 where: short stacking energy: -254.784 Base-Backbone interact. energy: -0.100 local terms energy: -236.730452 where: bonds (distance) C4'-P energy: -37.588 bonds (distance) P-C4' energy: -46.801 flat angles C4'-P-C4' energy: -53.680 flat angles P-C4'-P energy: -33.987 tors. eta vs tors. theta energy: -64.674 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -838.752762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.752762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.703319 (E_RNA) where: Base-Base interactions energy: -590.301 where: short stacking energy: -250.961 Base-Backbone interact. energy: -1.093 local terms energy: -248.308744 where: bonds (distance) C4'-P energy: -47.970 bonds (distance) P-C4' energy: -46.542 flat angles C4'-P-C4' energy: -51.710 flat angles P-C4'-P energy: -37.190 tors. eta vs tors. theta energy: -64.897 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -808.921889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.921889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.168523 (E_RNA) where: Base-Base interactions energy: -594.911 where: short stacking energy: -227.364 Base-Backbone interact. energy: -0.521 local terms energy: -214.736394 where: bonds (distance) C4'-P energy: -43.906 bonds (distance) P-C4' energy: -37.773 flat angles C4'-P-C4' energy: -54.215 flat angles P-C4'-P energy: -25.832 tors. eta vs tors. theta energy: -53.010 Dist. restrs. and SS energy: 1.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -806.793487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.793487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.806200 (E_RNA) where: Base-Base interactions energy: -575.723 where: short stacking energy: -241.459 Base-Backbone interact. energy: -1.795 local terms energy: -231.288565 where: bonds (distance) C4'-P energy: -42.710 bonds (distance) P-C4' energy: -33.829 flat angles C4'-P-C4' energy: -54.505 flat angles P-C4'-P energy: -39.617 tors. eta vs tors. theta energy: -60.628 Dist. restrs. and SS energy: 2.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -788.986024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.986024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.098626 (E_RNA) where: Base-Base interactions energy: -558.455 where: short stacking energy: -225.547 Base-Backbone interact. energy: -1.772 local terms energy: -228.871799 where: bonds (distance) C4'-P energy: -37.754 bonds (distance) P-C4' energy: -43.083 flat angles C4'-P-C4' energy: -54.267 flat angles P-C4'-P energy: -33.410 tors. eta vs tors. theta energy: -60.358 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -741.793496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.793496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.097270 (E_RNA) where: Base-Base interactions energy: -528.616 where: short stacking energy: -222.350 Base-Backbone interact. energy: 0.349 local terms energy: -213.829943 where: bonds (distance) C4'-P energy: -35.171 bonds (distance) P-C4' energy: -49.031 flat angles C4'-P-C4' energy: -46.499 flat angles P-C4'-P energy: -28.866 tors. eta vs tors. theta energy: -54.263 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -736.430856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.430856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.383200 (E_RNA) where: Base-Base interactions energy: -507.955 where: short stacking energy: -200.155 Base-Backbone interact. energy: -0.107 local terms energy: -229.320489 where: bonds (distance) C4'-P energy: -43.272 bonds (distance) P-C4' energy: -45.883 flat angles C4'-P-C4' energy: -53.375 flat angles P-C4'-P energy: -33.640 tors. eta vs tors. theta energy: -53.151 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -687.191136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.191136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.261836 (E_RNA) where: Base-Base interactions energy: -497.008 where: short stacking energy: -192.422 Base-Backbone interact. energy: 0.258 local terms energy: -191.512206 where: bonds (distance) C4'-P energy: -36.782 bonds (distance) P-C4' energy: -35.886 flat angles C4'-P-C4' energy: -41.715 flat angles P-C4'-P energy: -35.559 tors. eta vs tors. theta energy: -41.570 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -606.720454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.720454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.233243 (E_RNA) where: Base-Base interactions energy: -439.823 where: short stacking energy: -173.567 Base-Backbone interact. energy: 1.666 local terms energy: -173.076608 where: bonds (distance) C4'-P energy: -40.338 bonds (distance) P-C4' energy: -36.552 flat angles C4'-P-C4' energy: -38.828 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: -37.673 Dist. restrs. and SS energy: 4.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -852.415774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.415774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.871502 (E_RNA) where: Base-Base interactions energy: -613.767 where: short stacking energy: -263.070 Base-Backbone interact. energy: -1.260 local terms energy: -238.844484 where: bonds (distance) C4'-P energy: -45.293 bonds (distance) P-C4' energy: -46.511 flat angles C4'-P-C4' energy: -50.877 flat angles P-C4'-P energy: -31.292 tors. eta vs tors. theta energy: -64.872 Dist. restrs. and SS energy: 1.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -875.458060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.458060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.190963 (E_RNA) where: Base-Base interactions energy: -630.842 where: short stacking energy: -269.499 Base-Backbone interact. energy: -1.615 local terms energy: -243.733991 where: bonds (distance) C4'-P energy: -41.268 bonds (distance) P-C4' energy: -46.127 flat angles C4'-P-C4' energy: -56.431 flat angles P-C4'-P energy: -31.060 tors. eta vs tors. theta energy: -68.848 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -844.241075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.241075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.112202 (E_RNA) where: Base-Base interactions energy: -601.600 where: short stacking energy: -247.936 Base-Backbone interact. energy: 1.429 local terms energy: -244.941807 where: bonds (distance) C4'-P energy: -44.955 bonds (distance) P-C4' energy: -47.610 flat angles C4'-P-C4' energy: -50.979 flat angles P-C4'-P energy: -35.756 tors. eta vs tors. theta energy: -65.642 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -813.681628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.681628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.093320 (E_RNA) where: Base-Base interactions energy: -579.444 where: short stacking energy: -231.852 Base-Backbone interact. energy: -0.648 local terms energy: -238.001682 where: bonds (distance) C4'-P energy: -44.776 bonds (distance) P-C4' energy: -52.904 flat angles C4'-P-C4' energy: -47.018 flat angles P-C4'-P energy: -36.805 tors. eta vs tors. theta energy: -56.498 Dist. restrs. and SS energy: 4.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -811.616079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.616079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.814968 (E_RNA) where: Base-Base interactions energy: -576.159 where: short stacking energy: -238.540 Base-Backbone interact. energy: -0.914 local terms energy: -235.741851 where: bonds (distance) C4'-P energy: -42.214 bonds (distance) P-C4' energy: -41.201 flat angles C4'-P-C4' energy: -53.818 flat angles P-C4'-P energy: -28.658 tors. eta vs tors. theta energy: -69.852 Dist. restrs. and SS energy: 1.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -803.289164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.289164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.046243 (E_RNA) where: Base-Base interactions energy: -583.145 where: short stacking energy: -232.807 Base-Backbone interact. energy: -2.629 local terms energy: -218.272512 where: bonds (distance) C4'-P energy: -37.831 bonds (distance) P-C4' energy: -44.507 flat angles C4'-P-C4' energy: -44.093 flat angles P-C4'-P energy: -36.462 tors. eta vs tors. theta energy: -55.380 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -742.397399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.397399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.214831 (E_RNA) where: Base-Base interactions energy: -528.080 where: short stacking energy: -215.305 Base-Backbone interact. energy: -0.923 local terms energy: -214.212100 where: bonds (distance) C4'-P energy: -34.542 bonds (distance) P-C4' energy: -41.782 flat angles C4'-P-C4' energy: -52.034 flat angles P-C4'-P energy: -34.786 tors. eta vs tors. theta energy: -51.068 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -723.823201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.823201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.745942 (E_RNA) where: Base-Base interactions energy: -511.063 where: short stacking energy: -212.122 Base-Backbone interact. energy: -1.361 local terms energy: -212.322465 where: bonds (distance) C4'-P energy: -45.823 bonds (distance) P-C4' energy: -33.616 flat angles C4'-P-C4' energy: -50.999 flat angles P-C4'-P energy: -29.549 tors. eta vs tors. theta energy: -52.335 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -690.362764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.362764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.668676 (E_RNA) where: Base-Base interactions energy: -505.983 where: short stacking energy: -203.334 Base-Backbone interact. energy: 2.955 local terms energy: -188.640801 where: bonds (distance) C4'-P energy: -38.373 bonds (distance) P-C4' energy: -34.962 flat angles C4'-P-C4' energy: -46.822 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -44.220 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -633.861508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.861508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.320963 (E_RNA) where: Base-Base interactions energy: -443.479 where: short stacking energy: -177.442 Base-Backbone interact. energy: -2.618 local terms energy: -193.224841 where: bonds (distance) C4'-P energy: -45.818 bonds (distance) P-C4' energy: -45.663 flat angles C4'-P-C4' energy: -40.367 flat angles P-C4'-P energy: -24.839 tors. eta vs tors. theta energy: -36.537 Dist. restrs. and SS energy: 5.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -856.651292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.651292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.289128 (E_RNA) where: Base-Base interactions energy: -606.666 where: short stacking energy: -266.644 Base-Backbone interact. energy: 0.466 local terms energy: -251.089415 where: bonds (distance) C4'-P energy: -47.688 bonds (distance) P-C4' energy: -48.220 flat angles C4'-P-C4' energy: -49.340 flat angles P-C4'-P energy: -37.800 tors. eta vs tors. theta energy: -68.041 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -872.721415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.721415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.012069 (E_RNA) where: Base-Base interactions energy: -620.687 where: short stacking energy: -269.665 Base-Backbone interact. energy: 2.569 local terms energy: -254.894121 where: bonds (distance) C4'-P energy: -38.737 bonds (distance) P-C4' energy: -50.728 flat angles C4'-P-C4' energy: -52.789 flat angles P-C4'-P energy: -36.975 tors. eta vs tors. theta energy: -75.665 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -843.240554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.240554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.997979 (E_RNA) where: Base-Base interactions energy: -607.094 where: short stacking energy: -242.587 Base-Backbone interact. energy: -1.209 local terms energy: -235.694763 where: bonds (distance) C4'-P energy: -52.350 bonds (distance) P-C4' energy: -38.706 flat angles C4'-P-C4' energy: -52.245 flat angles P-C4'-P energy: -30.358 tors. eta vs tors. theta energy: -62.035 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -828.350923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.350923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.302061 (E_RNA) where: Base-Base interactions energy: -595.761 where: short stacking energy: -241.631 Base-Backbone interact. energy: 0.350 local terms energy: -235.891296 where: bonds (distance) C4'-P energy: -42.226 bonds (distance) P-C4' energy: -46.922 flat angles C4'-P-C4' energy: -54.446 flat angles P-C4'-P energy: -34.933 tors. eta vs tors. theta energy: -57.364 Dist. restrs. and SS energy: 2.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -805.889774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.889774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.618427 (E_RNA) where: Base-Base interactions energy: -569.299 where: short stacking energy: -244.838 Base-Backbone interact. energy: -0.963 local terms energy: -236.356493 where: bonds (distance) C4'-P energy: -39.805 bonds (distance) P-C4' energy: -44.299 flat angles C4'-P-C4' energy: -51.564 flat angles P-C4'-P energy: -32.477 tors. eta vs tors. theta energy: -68.211 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -790.715787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.715787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.196976 (E_RNA) where: Base-Base interactions energy: -574.901 where: short stacking energy: -226.280 Base-Backbone interact. energy: -0.907 local terms energy: -216.388462 where: bonds (distance) C4'-P energy: -37.890 bonds (distance) P-C4' energy: -39.602 flat angles C4'-P-C4' energy: -47.186 flat angles P-C4'-P energy: -35.572 tors. eta vs tors. theta energy: -56.139 Dist. restrs. and SS energy: 1.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -756.871275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.871275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.877753 (E_RNA) where: Base-Base interactions energy: -526.496 where: short stacking energy: -216.608 Base-Backbone interact. energy: -0.472 local terms energy: -230.910182 where: bonds (distance) C4'-P energy: -53.899 bonds (distance) P-C4' energy: -46.018 flat angles C4'-P-C4' energy: -40.477 flat angles P-C4'-P energy: -35.104 tors. eta vs tors. theta energy: -55.412 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -758.715524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.715524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.184694 (E_RNA) where: Base-Base interactions energy: -529.362 where: short stacking energy: -215.638 Base-Backbone interact. energy: -1.774 local terms energy: -228.047778 where: bonds (distance) C4'-P energy: -40.310 bonds (distance) P-C4' energy: -49.598 flat angles C4'-P-C4' energy: -48.015 flat angles P-C4'-P energy: -33.975 tors. eta vs tors. theta energy: -56.150 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -666.580754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.580754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.156307 (E_RNA) where: Base-Base interactions energy: -467.355 where: short stacking energy: -199.307 Base-Backbone interact. energy: -0.369 local terms energy: -200.431464 where: bonds (distance) C4'-P energy: -41.688 bonds (distance) P-C4' energy: -40.516 flat angles C4'-P-C4' energy: -47.940 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -47.403 Dist. restrs. and SS energy: 1.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -634.326118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.326118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.541340 (E_RNA) where: Base-Base interactions energy: -463.746 where: short stacking energy: -200.873 Base-Backbone interact. energy: 0.788 local terms energy: -175.583763 where: bonds (distance) C4'-P energy: -32.342 bonds (distance) P-C4' energy: -43.257 flat angles C4'-P-C4' energy: -40.054 flat angles P-C4'-P energy: -18.417 tors. eta vs tors. theta energy: -41.514 Dist. restrs. and SS energy: 4.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -889.427165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.427165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.780231 (E_RNA) where: Base-Base interactions energy: -630.173 where: short stacking energy: -259.762 Base-Backbone interact. energy: 3.790 local terms energy: -263.397241 where: bonds (distance) C4'-P energy: -52.340 bonds (distance) P-C4' energy: -48.068 flat angles C4'-P-C4' energy: -53.619 flat angles P-C4'-P energy: -38.014 tors. eta vs tors. theta energy: -71.355 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -856.295247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.295247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.875618 (E_RNA) where: Base-Base interactions energy: -606.078 where: short stacking energy: -250.160 Base-Backbone interact. energy: -2.053 local terms energy: -252.744005 where: bonds (distance) C4'-P energy: -52.598 bonds (distance) P-C4' energy: -40.995 flat angles C4'-P-C4' energy: -51.977 flat angles P-C4'-P energy: -40.483 tors. eta vs tors. theta energy: -66.691 Dist. restrs. and SS energy: 4.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -851.889280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.889280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.153435 (E_RNA) where: Base-Base interactions energy: -614.585 where: short stacking energy: -236.658 Base-Backbone interact. energy: -0.552 local terms energy: -237.016344 where: bonds (distance) C4'-P energy: -44.872 bonds (distance) P-C4' energy: -47.773 flat angles C4'-P-C4' energy: -45.364 flat angles P-C4'-P energy: -37.723 tors. eta vs tors. theta energy: -61.284 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -818.367659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.367659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.035213 (E_RNA) where: Base-Base interactions energy: -591.209 where: short stacking energy: -232.956 Base-Backbone interact. energy: -1.312 local terms energy: -229.514394 where: bonds (distance) C4'-P energy: -40.268 bonds (distance) P-C4' energy: -44.702 flat angles C4'-P-C4' energy: -48.782 flat angles P-C4'-P energy: -34.754 tors. eta vs tors. theta energy: -61.008 Dist. restrs. and SS energy: 3.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -814.498439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.498439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.996467 (E_RNA) where: Base-Base interactions energy: -579.620 where: short stacking energy: -250.713 Base-Backbone interact. energy: 0.116 local terms energy: -236.492924 where: bonds (distance) C4'-P energy: -41.351 bonds (distance) P-C4' energy: -49.414 flat angles C4'-P-C4' energy: -50.220 flat angles P-C4'-P energy: -34.613 tors. eta vs tors. theta energy: -60.894 Dist. restrs. and SS energy: 1.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -775.207151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.207151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.798496 (E_RNA) where: Base-Base interactions energy: -564.532 where: short stacking energy: -225.855 Base-Backbone interact. energy: -1.365 local terms energy: -210.901700 where: bonds (distance) C4'-P energy: -38.197 bonds (distance) P-C4' energy: -38.755 flat angles C4'-P-C4' energy: -46.666 flat angles P-C4'-P energy: -30.663 tors. eta vs tors. theta energy: -56.621 Dist. restrs. and SS energy: 1.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -741.944258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.944258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.523184 (E_RNA) where: Base-Base interactions energy: -522.666 where: short stacking energy: -204.013 Base-Backbone interact. energy: -1.430 local terms energy: -218.427315 where: bonds (distance) C4'-P energy: -43.557 bonds (distance) P-C4' energy: -50.576 flat angles C4'-P-C4' energy: -45.143 flat angles P-C4'-P energy: -35.439 tors. eta vs tors. theta energy: -43.713 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -775.185492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.185492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.302287 (E_RNA) where: Base-Base interactions energy: -557.154 where: short stacking energy: -227.215 Base-Backbone interact. energy: -1.108 local terms energy: -218.040568 where: bonds (distance) C4'-P energy: -36.289 bonds (distance) P-C4' energy: -44.796 flat angles C4'-P-C4' energy: -44.281 flat angles P-C4'-P energy: -28.795 tors. eta vs tors. theta energy: -63.879 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -685.002338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.002338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.331798 (E_RNA) where: Base-Base interactions energy: -502.319 where: short stacking energy: -191.769 Base-Backbone interact. energy: -0.066 local terms energy: -182.947004 where: bonds (distance) C4'-P energy: -39.518 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -35.061 flat angles P-C4'-P energy: -36.105 tors. eta vs tors. theta energy: -45.499 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -606.187313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.187313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.167129 (E_RNA) where: Base-Base interactions energy: -432.812 where: short stacking energy: -170.257 Base-Backbone interact. energy: 6.459 local terms energy: -184.813803 where: bonds (distance) C4'-P energy: -46.287 bonds (distance) P-C4' energy: -38.896 flat angles C4'-P-C4' energy: -38.605 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: -36.583 Dist. restrs. and SS energy: 4.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -885.492352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.492352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.031403 (E_RNA) where: Base-Base interactions energy: -626.071 where: short stacking energy: -262.762 Base-Backbone interact. energy: -0.446 local terms energy: -259.514238 where: bonds (distance) C4'-P energy: -47.792 bonds (distance) P-C4' energy: -48.343 flat angles C4'-P-C4' energy: -57.491 flat angles P-C4'-P energy: -29.198 tors. eta vs tors. theta energy: -76.691 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -854.131189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.131189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.438502 (E_RNA) where: Base-Base interactions energy: -608.676 where: short stacking energy: -233.528 Base-Backbone interact. energy: -2.254 local terms energy: -243.508360 where: bonds (distance) C4'-P energy: -46.256 bonds (distance) P-C4' energy: -51.879 flat angles C4'-P-C4' energy: -52.544 flat angles P-C4'-P energy: -31.876 tors. eta vs tors. theta energy: -60.954 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -825.168655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.168655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.681601 (E_RNA) where: Base-Base interactions energy: -579.019 where: short stacking energy: -238.091 Base-Backbone interact. energy: -1.855 local terms energy: -246.807883 where: bonds (distance) C4'-P energy: -53.240 bonds (distance) P-C4' energy: -49.607 flat angles C4'-P-C4' energy: -56.486 flat angles P-C4'-P energy: -27.112 tors. eta vs tors. theta energy: -60.363 Dist. restrs. and SS energy: 2.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -833.746029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.746029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.567528 (E_RNA) where: Base-Base interactions energy: -591.931 where: short stacking energy: -252.859 Base-Backbone interact. energy: -0.029 local terms energy: -242.607860 where: bonds (distance) C4'-P energy: -37.626 bonds (distance) P-C4' energy: -49.049 flat angles C4'-P-C4' energy: -49.088 flat angles P-C4'-P energy: -40.441 tors. eta vs tors. theta energy: -66.404 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -801.763151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.763151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.840811 (E_RNA) where: Base-Base interactions energy: -582.491 where: short stacking energy: -240.724 Base-Backbone interact. energy: 2.440 local terms energy: -221.789685 where: bonds (distance) C4'-P energy: -36.020 bonds (distance) P-C4' energy: -39.790 flat angles C4'-P-C4' energy: -48.152 flat angles P-C4'-P energy: -33.037 tors. eta vs tors. theta energy: -64.791 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -783.290023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.290023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.090674 (E_RNA) where: Base-Base interactions energy: -548.993 where: short stacking energy: -220.845 Base-Backbone interact. energy: -1.091 local terms energy: -234.006748 where: bonds (distance) C4'-P energy: -44.065 bonds (distance) P-C4' energy: -42.947 flat angles C4'-P-C4' energy: -42.959 flat angles P-C4'-P energy: -38.913 tors. eta vs tors. theta energy: -65.123 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -737.385473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.385473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.044528 (E_RNA) where: Base-Base interactions energy: -536.761 where: short stacking energy: -218.329 Base-Backbone interact. energy: -0.823 local terms energy: -200.460626 where: bonds (distance) C4'-P energy: -41.802 bonds (distance) P-C4' energy: -32.002 flat angles C4'-P-C4' energy: -44.228 flat angles P-C4'-P energy: -28.831 tors. eta vs tors. theta energy: -53.598 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -738.394211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.394211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.419498 (E_RNA) where: Base-Base interactions energy: -517.418 where: short stacking energy: -207.866 Base-Backbone interact. energy: 2.544 local terms energy: -224.544978 where: bonds (distance) C4'-P energy: -40.635 bonds (distance) P-C4' energy: -39.587 flat angles C4'-P-C4' energy: -43.079 flat angles P-C4'-P energy: -39.425 tors. eta vs tors. theta energy: -61.818 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -706.317308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.317308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.607032 (E_RNA) where: Base-Base interactions energy: -499.936 where: short stacking energy: -183.435 Base-Backbone interact. energy: -1.092 local terms energy: -205.579294 where: bonds (distance) C4'-P energy: -49.255 bonds (distance) P-C4' energy: -47.778 flat angles C4'-P-C4' energy: -45.332 flat angles P-C4'-P energy: -26.720 tors. eta vs tors. theta energy: -36.494 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -624.115034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.115034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.142207 (E_RNA) where: Base-Base interactions energy: -434.069 where: short stacking energy: -181.628 Base-Backbone interact. energy: -1.478 local terms energy: -193.594628 where: bonds (distance) C4'-P energy: -46.333 bonds (distance) P-C4' energy: -30.885 flat angles C4'-P-C4' energy: -43.487 flat angles P-C4'-P energy: -29.736 tors. eta vs tors. theta energy: -43.155 Dist. restrs. and SS energy: 5.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -895.839134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.839134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.758848 (E_RNA) where: Base-Base interactions energy: -625.022 where: short stacking energy: -279.764 Base-Backbone interact. energy: -1.143 local terms energy: -270.593912 where: bonds (distance) C4'-P energy: -51.348 bonds (distance) P-C4' energy: -48.259 flat angles C4'-P-C4' energy: -59.567 flat angles P-C4'-P energy: -37.599 tors. eta vs tors. theta energy: -73.821 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -859.855761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.855761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.162807 (E_RNA) where: Base-Base interactions energy: -609.236 where: short stacking energy: -243.895 Base-Backbone interact. energy: -1.226 local terms energy: -249.700765 where: bonds (distance) C4'-P energy: -45.948 bonds (distance) P-C4' energy: -53.296 flat angles C4'-P-C4' energy: -49.539 flat angles P-C4'-P energy: -34.976 tors. eta vs tors. theta energy: -65.941 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -856.600292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.600292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.175054 (E_RNA) where: Base-Base interactions energy: -604.355 where: short stacking energy: -254.809 Base-Backbone interact. energy: 1.890 local terms energy: -255.709941 where: bonds (distance) C4'-P energy: -47.422 bonds (distance) P-C4' energy: -42.817 flat angles C4'-P-C4' energy: -51.918 flat angles P-C4'-P energy: -42.507 tors. eta vs tors. theta energy: -71.047 Dist. restrs. and SS energy: 1.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -796.577497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.577497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.078006 (E_RNA) where: Base-Base interactions energy: -568.331 where: short stacking energy: -248.145 Base-Backbone interact. energy: -2.467 local terms energy: -227.279465 where: bonds (distance) C4'-P energy: -45.218 bonds (distance) P-C4' energy: -43.470 flat angles C4'-P-C4' energy: -46.876 flat angles P-C4'-P energy: -32.210 tors. eta vs tors. theta energy: -59.506 Dist. restrs. and SS energy: 1.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -816.942204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.942204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.376931 (E_RNA) where: Base-Base interactions energy: -593.908 where: short stacking energy: -231.753 Base-Backbone interact. energy: -0.180 local terms energy: -224.289317 where: bonds (distance) C4'-P energy: -48.391 bonds (distance) P-C4' energy: -39.280 flat angles C4'-P-C4' energy: -54.875 flat angles P-C4'-P energy: -27.495 tors. eta vs tors. theta energy: -54.249 Dist. restrs. and SS energy: 1.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -792.420003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.420003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.325419 (E_RNA) where: Base-Base interactions energy: -561.147 where: short stacking energy: -227.820 Base-Backbone interact. energy: -0.545 local terms energy: -231.633805 where: bonds (distance) C4'-P energy: -46.760 bonds (distance) P-C4' energy: -42.940 flat angles C4'-P-C4' energy: -47.530 flat angles P-C4'-P energy: -29.995 tors. eta vs tors. theta energy: -64.409 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -725.939264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.939264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.400502 (E_RNA) where: Base-Base interactions energy: -526.139 where: short stacking energy: -199.649 Base-Backbone interact. energy: -1.299 local terms energy: -199.962917 where: bonds (distance) C4'-P energy: -29.408 bonds (distance) P-C4' energy: -42.183 flat angles C4'-P-C4' energy: -47.743 flat angles P-C4'-P energy: -29.253 tors. eta vs tors. theta energy: -51.376 Dist. restrs. and SS energy: 1.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -697.733275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.733275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.675453 (E_RNA) where: Base-Base interactions energy: -488.106 where: short stacking energy: -198.042 Base-Backbone interact. energy: -0.298 local terms energy: -210.271329 where: bonds (distance) C4'-P energy: -44.246 bonds (distance) P-C4' energy: -34.457 flat angles C4'-P-C4' energy: -47.258 flat angles P-C4'-P energy: -32.766 tors. eta vs tors. theta energy: -51.545 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -695.053422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.053422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.200129 (E_RNA) where: Base-Base interactions energy: -510.937 where: short stacking energy: -209.026 Base-Backbone interact. energy: -1.069 local terms energy: -184.193902 where: bonds (distance) C4'-P energy: -37.110 bonds (distance) P-C4' energy: -31.241 flat angles C4'-P-C4' energy: -36.022 flat angles P-C4'-P energy: -28.247 tors. eta vs tors. theta energy: -51.574 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -638.782073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.782073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.289633 (E_RNA) where: Base-Base interactions energy: -453.945 where: short stacking energy: -184.229 Base-Backbone interact. energy: 3.307 local terms energy: -190.652446 where: bonds (distance) C4'-P energy: -30.140 bonds (distance) P-C4' energy: -38.054 flat angles C4'-P-C4' energy: -45.034 flat angles P-C4'-P energy: -38.768 tors. eta vs tors. theta energy: -38.656 Dist. restrs. and SS energy: 2.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -881.639308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.639308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.319050 (E_RNA) where: Base-Base interactions energy: -626.105 where: short stacking energy: -255.257 Base-Backbone interact. energy: -1.801 local terms energy: -254.412617 where: bonds (distance) C4'-P energy: -41.196 bonds (distance) P-C4' energy: -47.423 flat angles C4'-P-C4' energy: -57.171 flat angles P-C4'-P energy: -38.272 tors. eta vs tors. theta energy: -70.350 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -871.259453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.259453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.191996 (E_RNA) where: Base-Base interactions energy: -619.816 where: short stacking energy: -240.248 Base-Backbone interact. energy: -0.810 local terms energy: -251.565614 where: bonds (distance) C4'-P energy: -52.197 bonds (distance) P-C4' energy: -43.343 flat angles C4'-P-C4' energy: -52.369 flat angles P-C4'-P energy: -41.431 tors. eta vs tors. theta energy: -62.225 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -865.706565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.706565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.713999 (E_RNA) where: Base-Base interactions energy: -611.553 where: short stacking energy: -260.901 Base-Backbone interact. energy: -1.371 local terms energy: -253.789986 where: bonds (distance) C4'-P energy: -43.551 bonds (distance) P-C4' energy: -47.161 flat angles C4'-P-C4' energy: -54.903 flat angles P-C4'-P energy: -34.038 tors. eta vs tors. theta energy: -74.138 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -808.250089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.250089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.584312 (E_RNA) where: Base-Base interactions energy: -567.396 where: short stacking energy: -235.447 Base-Backbone interact. energy: -1.366 local terms energy: -239.822136 where: bonds (distance) C4'-P energy: -40.649 bonds (distance) P-C4' energy: -53.900 flat angles C4'-P-C4' energy: -52.388 flat angles P-C4'-P energy: -33.443 tors. eta vs tors. theta energy: -59.442 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -813.282830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.282830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.263681 (E_RNA) where: Base-Base interactions energy: -583.769 where: short stacking energy: -227.529 Base-Backbone interact. energy: -1.340 local terms energy: -229.154483 where: bonds (distance) C4'-P energy: -38.529 bonds (distance) P-C4' energy: -48.240 flat angles C4'-P-C4' energy: -50.159 flat angles P-C4'-P energy: -25.869 tors. eta vs tors. theta energy: -66.358 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -788.870006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.870006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.886645 (E_RNA) where: Base-Base interactions energy: -554.615 where: short stacking energy: -239.936 Base-Backbone interact. energy: -2.001 local terms energy: -233.270691 where: bonds (distance) C4'-P energy: -44.975 bonds (distance) P-C4' energy: -48.627 flat angles C4'-P-C4' energy: -53.475 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -62.596 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -751.751888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.751888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.212091 (E_RNA) where: Base-Base interactions energy: -545.903 where: short stacking energy: -213.722 Base-Backbone interact. energy: -0.658 local terms energy: -205.650530 where: bonds (distance) C4'-P energy: -47.368 bonds (distance) P-C4' energy: -39.543 flat angles C4'-P-C4' energy: -50.306 flat angles P-C4'-P energy: -15.480 tors. eta vs tors. theta energy: -52.953 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -752.970471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.970471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.458402 (E_RNA) where: Base-Base interactions energy: -549.046 where: short stacking energy: -232.769 Base-Backbone interact. energy: -0.778 local terms energy: -203.634736 where: bonds (distance) C4'-P energy: -44.631 bonds (distance) P-C4' energy: -34.732 flat angles C4'-P-C4' energy: -40.836 flat angles P-C4'-P energy: -25.811 tors. eta vs tors. theta energy: -57.625 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -717.056063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.056063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.653558 (E_RNA) where: Base-Base interactions energy: -519.392 where: short stacking energy: -212.823 Base-Backbone interact. energy: -0.078 local terms energy: -199.183780 where: bonds (distance) C4'-P energy: -39.611 bonds (distance) P-C4' energy: -34.224 flat angles C4'-P-C4' energy: -41.596 flat angles P-C4'-P energy: -33.858 tors. eta vs tors. theta energy: -49.894 Dist. restrs. and SS energy: 1.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -668.300751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.300751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.499002 (E_RNA) where: Base-Base interactions energy: -468.163 where: short stacking energy: -180.949 Base-Backbone interact. energy: -0.691 local terms energy: -201.644370 where: bonds (distance) C4'-P energy: -45.682 bonds (distance) P-C4' energy: -42.511 flat angles C4'-P-C4' energy: -37.481 flat angles P-C4'-P energy: -31.201 tors. eta vs tors. theta energy: -44.770 Dist. restrs. and SS energy: 2.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -884.135759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.135759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.314150 (E_RNA) where: Base-Base interactions energy: -622.184 where: short stacking energy: -264.490 Base-Backbone interact. energy: -0.858 local terms energy: -261.272381 where: bonds (distance) C4'-P energy: -44.831 bonds (distance) P-C4' energy: -46.408 flat angles C4'-P-C4' energy: -55.684 flat angles P-C4'-P energy: -43.272 tors. eta vs tors. theta energy: -71.078 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -866.002495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.002495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.250475 (E_RNA) where: Base-Base interactions energy: -613.987 where: short stacking energy: -261.104 Base-Backbone interact. energy: 1.165 local terms energy: -253.428280 where: bonds (distance) C4'-P energy: -49.762 bonds (distance) P-C4' energy: -45.963 flat angles C4'-P-C4' energy: -53.171 flat angles P-C4'-P energy: -39.601 tors. eta vs tors. theta energy: -64.931 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -854.638707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.638707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.010279 (E_RNA) where: Base-Base interactions energy: -598.353 where: short stacking energy: -254.491 Base-Backbone interact. energy: -1.438 local terms energy: -255.219623 where: bonds (distance) C4'-P energy: -49.213 bonds (distance) P-C4' energy: -50.355 flat angles C4'-P-C4' energy: -51.913 flat angles P-C4'-P energy: -37.659 tors. eta vs tors. theta energy: -66.081 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -797.245146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.245146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.647921 (E_RNA) where: Base-Base interactions energy: -568.527 where: short stacking energy: -231.423 Base-Backbone interact. energy: 0.110 local terms energy: -230.230865 where: bonds (distance) C4'-P energy: -43.538 bonds (distance) P-C4' energy: -43.233 flat angles C4'-P-C4' energy: -47.319 flat angles P-C4'-P energy: -36.876 tors. eta vs tors. theta energy: -59.265 Dist. restrs. and SS energy: 1.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -819.587658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.587658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.094735 (E_RNA) where: Base-Base interactions energy: -584.757 where: short stacking energy: -247.724 Base-Backbone interact. energy: -0.571 local terms energy: -234.766623 where: bonds (distance) C4'-P energy: -48.196 bonds (distance) P-C4' energy: -47.658 flat angles C4'-P-C4' energy: -54.223 flat angles P-C4'-P energy: -22.381 tors. eta vs tors. theta energy: -62.309 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -790.064054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.064054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.257052 (E_RNA) where: Base-Base interactions energy: -572.911 where: short stacking energy: -235.839 Base-Backbone interact. energy: -0.520 local terms energy: -216.826332 where: bonds (distance) C4'-P energy: -35.470 bonds (distance) P-C4' energy: -32.575 flat angles C4'-P-C4' energy: -54.333 flat angles P-C4'-P energy: -30.974 tors. eta vs tors. theta energy: -63.475 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -747.532100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.532100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.631396 (E_RNA) where: Base-Base interactions energy: -535.183 where: short stacking energy: -212.220 Base-Backbone interact. energy: 1.729 local terms energy: -215.176944 where: bonds (distance) C4'-P energy: -45.707 bonds (distance) P-C4' energy: -41.786 flat angles C4'-P-C4' energy: -50.185 flat angles P-C4'-P energy: -27.760 tors. eta vs tors. theta energy: -49.739 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -752.967432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.967432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.677102 (E_RNA) where: Base-Base interactions energy: -537.413 where: short stacking energy: -212.631 Base-Backbone interact. energy: 3.694 local terms energy: -219.957887 where: bonds (distance) C4'-P energy: -39.369 bonds (distance) P-C4' energy: -42.514 flat angles C4'-P-C4' energy: -52.248 flat angles P-C4'-P energy: -35.962 tors. eta vs tors. theta energy: -49.865 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -676.955015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.955015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.110770 (E_RNA) where: Base-Base interactions energy: -492.346 where: short stacking energy: -192.842 Base-Backbone interact. energy: -2.216 local terms energy: -184.548427 where: bonds (distance) C4'-P energy: -39.784 bonds (distance) P-C4' energy: -35.253 flat angles C4'-P-C4' energy: -41.361 flat angles P-C4'-P energy: -26.595 tors. eta vs tors. theta energy: -41.555 Dist. restrs. and SS energy: 2.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -658.987532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.987532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.497556 (E_RNA) where: Base-Base interactions energy: -463.616 where: short stacking energy: -175.491 Base-Backbone interact. energy: 0.756 local terms energy: -197.637712 where: bonds (distance) C4'-P energy: -32.791 bonds (distance) P-C4' energy: -44.257 flat angles C4'-P-C4' energy: -44.939 flat angles P-C4'-P energy: -28.128 tors. eta vs tors. theta energy: -47.522 Dist. restrs. and SS energy: 1.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -884.274923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.274923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.976175 (E_RNA) where: Base-Base interactions energy: -611.868 where: short stacking energy: -270.012 Base-Backbone interact. energy: -0.477 local terms energy: -272.630733 where: bonds (distance) C4'-P energy: -51.273 bonds (distance) P-C4' energy: -50.765 flat angles C4'-P-C4' energy: -55.463 flat angles P-C4'-P energy: -38.954 tors. eta vs tors. theta energy: -76.176 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -867.085996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.085996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.660278 (E_RNA) where: Base-Base interactions energy: -608.207 where: short stacking energy: -244.230 Base-Backbone interact. energy: -1.204 local terms energy: -258.250090 where: bonds (distance) C4'-P energy: -46.650 bonds (distance) P-C4' energy: -49.653 flat angles C4'-P-C4' energy: -55.273 flat angles P-C4'-P energy: -36.644 tors. eta vs tors. theta energy: -70.031 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -846.346620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.346620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.744708 (E_RNA) where: Base-Base interactions energy: -603.043 where: short stacking energy: -252.445 Base-Backbone interact. energy: -0.513 local terms energy: -244.188754 where: bonds (distance) C4'-P energy: -50.006 bonds (distance) P-C4' energy: -41.151 flat angles C4'-P-C4' energy: -51.616 flat angles P-C4'-P energy: -30.133 tors. eta vs tors. theta energy: -71.283 Dist. restrs. and SS energy: 1.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -815.286271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.286271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.691524 (E_RNA) where: Base-Base interactions energy: -594.899 where: short stacking energy: -246.552 Base-Backbone interact. energy: -0.846 local terms energy: -219.946573 where: bonds (distance) C4'-P energy: -42.550 bonds (distance) P-C4' energy: -40.572 flat angles C4'-P-C4' energy: -44.374 flat angles P-C4'-P energy: -31.568 tors. eta vs tors. theta energy: -60.883 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -789.963551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.963551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.452140 (E_RNA) where: Base-Base interactions energy: -556.207 where: short stacking energy: -227.397 Base-Backbone interact. energy: -1.500 local terms energy: -232.744872 where: bonds (distance) C4'-P energy: -45.172 bonds (distance) P-C4' energy: -53.143 flat angles C4'-P-C4' energy: -49.617 flat angles P-C4'-P energy: -27.136 tors. eta vs tors. theta energy: -57.677 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -770.334489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.334489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.518544 (E_RNA) where: Base-Base interactions energy: -547.430 where: short stacking energy: -238.300 Base-Backbone interact. energy: 0.380 local terms energy: -223.468090 where: bonds (distance) C4'-P energy: -42.220 bonds (distance) P-C4' energy: -43.461 flat angles C4'-P-C4' energy: -48.080 flat angles P-C4'-P energy: -26.527 tors. eta vs tors. theta energy: -63.181 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -744.290135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.290135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.557263 (E_RNA) where: Base-Base interactions energy: -530.450 where: short stacking energy: -202.660 Base-Backbone interact. energy: 2.816 local terms energy: -216.922939 where: bonds (distance) C4'-P energy: -47.605 bonds (distance) P-C4' energy: -42.213 flat angles C4'-P-C4' energy: -53.034 flat angles P-C4'-P energy: -30.744 tors. eta vs tors. theta energy: -43.327 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -718.539056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.539056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.621272 (E_RNA) where: Base-Base interactions energy: -540.437 where: short stacking energy: -226.991 Base-Backbone interact. energy: -1.879 local terms energy: -177.305469 where: bonds (distance) C4'-P energy: -40.558 bonds (distance) P-C4' energy: -23.279 flat angles C4'-P-C4' energy: -39.591 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -51.452 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -703.343889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.343889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.432590 (E_RNA) where: Base-Base interactions energy: -513.814 where: short stacking energy: -204.270 Base-Backbone interact. energy: -1.398 local terms energy: -192.220787 where: bonds (distance) C4'-P energy: -38.038 bonds (distance) P-C4' energy: -39.257 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -57.502 Dist. restrs. and SS energy: 4.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -621.046371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.046371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.646031 (E_RNA) where: Base-Base interactions energy: -450.983 where: short stacking energy: -170.762 Base-Backbone interact. energy: -1.399 local terms energy: -170.263276 where: bonds (distance) C4'-P energy: -37.047 bonds (distance) P-C4' energy: -42.928 flat angles C4'-P-C4' energy: -40.561 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: -31.907 Dist. restrs. and SS energy: 1.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -877.194628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.194628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.845884 (E_RNA) where: Base-Base interactions energy: -622.204 where: short stacking energy: -259.766 Base-Backbone interact. energy: 0.222 local terms energy: -255.863290 where: bonds (distance) C4'-P energy: -45.568 bonds (distance) P-C4' energy: -46.447 flat angles C4'-P-C4' energy: -50.125 flat angles P-C4'-P energy: -44.100 tors. eta vs tors. theta energy: -69.623 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -858.140316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.140316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.658731 (E_RNA) where: Base-Base interactions energy: -601.686 where: short stacking energy: -267.422 Base-Backbone interact. energy: 0.779 local terms energy: -257.751960 where: bonds (distance) C4'-P energy: -48.283 bonds (distance) P-C4' energy: -47.785 flat angles C4'-P-C4' energy: -52.501 flat angles P-C4'-P energy: -38.454 tors. eta vs tors. theta energy: -70.729 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -844.274384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.274384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.140422 (E_RNA) where: Base-Base interactions energy: -608.444 where: short stacking energy: -256.697 Base-Backbone interact. energy: -0.133 local terms energy: -236.563692 where: bonds (distance) C4'-P energy: -32.914 bonds (distance) P-C4' energy: -54.367 flat angles C4'-P-C4' energy: -49.790 flat angles P-C4'-P energy: -32.659 tors. eta vs tors. theta energy: -66.834 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -812.431270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.431270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.782267 (E_RNA) where: Base-Base interactions energy: -590.567 where: short stacking energy: -228.903 Base-Backbone interact. energy: -1.911 local terms energy: -220.303955 where: bonds (distance) C4'-P energy: -49.536 bonds (distance) P-C4' energy: -43.466 flat angles C4'-P-C4' energy: -43.319 flat angles P-C4'-P energy: -25.568 tors. eta vs tors. theta energy: -58.414 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -786.102564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.102564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.724045 (E_RNA) where: Base-Base interactions energy: -569.171 where: short stacking energy: -236.229 Base-Backbone interact. energy: 0.897 local terms energy: -218.449619 where: bonds (distance) C4'-P energy: -40.117 bonds (distance) P-C4' energy: -39.507 flat angles C4'-P-C4' energy: -48.381 flat angles P-C4'-P energy: -32.247 tors. eta vs tors. theta energy: -58.198 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -758.539067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.539067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.120719 (E_RNA) where: Base-Base interactions energy: -545.746 where: short stacking energy: -222.731 Base-Backbone interact. energy: 1.336 local terms energy: -214.710450 where: bonds (distance) C4'-P energy: -40.084 bonds (distance) P-C4' energy: -36.830 flat angles C4'-P-C4' energy: -47.222 flat angles P-C4'-P energy: -33.776 tors. eta vs tors. theta energy: -56.798 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -731.270927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.270927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.782874 (E_RNA) where: Base-Base interactions energy: -521.162 where: short stacking energy: -206.871 Base-Backbone interact. energy: 0.014 local terms energy: -210.635507 where: bonds (distance) C4'-P energy: -44.710 bonds (distance) P-C4' energy: -41.611 flat angles C4'-P-C4' energy: -39.660 flat angles P-C4'-P energy: -33.476 tors. eta vs tors. theta energy: -51.179 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -722.106008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.106008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.884527 (E_RNA) where: Base-Base interactions energy: -525.779 where: short stacking energy: -217.868 Base-Backbone interact. energy: -1.736 local terms energy: -195.369509 where: bonds (distance) C4'-P energy: -31.036 bonds (distance) P-C4' energy: -39.386 flat angles C4'-P-C4' energy: -41.791 flat angles P-C4'-P energy: -31.496 tors. eta vs tors. theta energy: -51.660 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -690.720249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.720249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.201924 (E_RNA) where: Base-Base interactions energy: -481.935 where: short stacking energy: -189.285 Base-Backbone interact. energy: 2.021 local terms energy: -211.287905 where: bonds (distance) C4'-P energy: -47.394 bonds (distance) P-C4' energy: -38.295 flat angles C4'-P-C4' energy: -47.253 flat angles P-C4'-P energy: -33.654 tors. eta vs tors. theta energy: -44.691 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -650.328206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.328206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.106048 (E_RNA) where: Base-Base interactions energy: -463.149 where: short stacking energy: -201.027 Base-Backbone interact. energy: 0.275 local terms energy: -189.232032 where: bonds (distance) C4'-P energy: -31.832 bonds (distance) P-C4' energy: -43.578 flat angles C4'-P-C4' energy: -45.668 flat angles P-C4'-P energy: -29.285 tors. eta vs tors. theta energy: -38.869 Dist. restrs. and SS energy: 1.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -874.914964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.914964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.917010 (E_RNA) where: Base-Base interactions energy: -620.373 where: short stacking energy: -268.153 Base-Backbone interact. energy: -0.256 local terms energy: -255.287381 where: bonds (distance) C4'-P energy: -36.557 bonds (distance) P-C4' energy: -46.615 flat angles C4'-P-C4' energy: -57.073 flat angles P-C4'-P energy: -41.403 tors. eta vs tors. theta energy: -73.639 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -846.035929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.035929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.098509 (E_RNA) where: Base-Base interactions energy: -602.698 where: short stacking energy: -231.595 Base-Backbone interact. energy: -0.393 local terms energy: -244.007607 where: bonds (distance) C4'-P energy: -50.059 bonds (distance) P-C4' energy: -50.196 flat angles C4'-P-C4' energy: -50.422 flat angles P-C4'-P energy: -32.669 tors. eta vs tors. theta energy: -60.662 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -833.822780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.822780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.161262 (E_RNA) where: Base-Base interactions energy: -594.462 where: short stacking energy: -232.587 Base-Backbone interact. energy: -1.023 local terms energy: -239.675707 where: bonds (distance) C4'-P energy: -46.416 bonds (distance) P-C4' energy: -39.765 flat angles C4'-P-C4' energy: -56.020 flat angles P-C4'-P energy: -37.528 tors. eta vs tors. theta energy: -59.946 Dist. restrs. and SS energy: 1.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -826.690111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.690111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.611168 (E_RNA) where: Base-Base interactions energy: -599.453 where: short stacking energy: -241.126 Base-Backbone interact. energy: -0.662 local terms energy: -227.497055 where: bonds (distance) C4'-P energy: -42.384 bonds (distance) P-C4' energy: -37.199 flat angles C4'-P-C4' energy: -57.647 flat angles P-C4'-P energy: -30.584 tors. eta vs tors. theta energy: -59.684 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -785.243543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.243543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.960492 (E_RNA) where: Base-Base interactions energy: -575.297 where: short stacking energy: -222.094 Base-Backbone interact. energy: -1.325 local terms energy: -209.338689 where: bonds (distance) C4'-P energy: -33.263 bonds (distance) P-C4' energy: -45.898 flat angles C4'-P-C4' energy: -47.217 flat angles P-C4'-P energy: -31.818 tors. eta vs tors. theta energy: -51.142 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -750.623491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.623491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.962234 (E_RNA) where: Base-Base interactions energy: -542.689 where: short stacking energy: -231.614 Base-Backbone interact. energy: -1.181 local terms energy: -207.092231 where: bonds (distance) C4'-P energy: -38.269 bonds (distance) P-C4' energy: -39.058 flat angles C4'-P-C4' energy: -46.167 flat angles P-C4'-P energy: -35.699 tors. eta vs tors. theta energy: -47.899 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -727.015624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.015624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.385750 (E_RNA) where: Base-Base interactions energy: -529.576 where: short stacking energy: -210.771 Base-Backbone interact. energy: -0.244 local terms energy: -197.565520 where: bonds (distance) C4'-P energy: -41.962 bonds (distance) P-C4' energy: -39.879 flat angles C4'-P-C4' energy: -46.648 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -46.041 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -717.396748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.396748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.083823 (E_RNA) where: Base-Base interactions energy: -518.542 where: short stacking energy: -218.166 Base-Backbone interact. energy: -0.552 local terms energy: -202.990065 where: bonds (distance) C4'-P energy: -39.676 bonds (distance) P-C4' energy: -34.260 flat angles C4'-P-C4' energy: -52.789 flat angles P-C4'-P energy: -28.998 tors. eta vs tors. theta energy: -47.268 Dist. restrs. and SS energy: 4.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -721.071074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.071074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.605272 (E_RNA) where: Base-Base interactions energy: -502.297 where: short stacking energy: -200.203 Base-Backbone interact. energy: 0.039 local terms energy: -219.346675 where: bonds (distance) C4'-P energy: -43.220 bonds (distance) P-C4' energy: -45.320 flat angles C4'-P-C4' energy: -47.769 flat angles P-C4'-P energy: -30.743 tors. eta vs tors. theta energy: -52.296 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -656.227705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.227705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.296479 (E_RNA) where: Base-Base interactions energy: -468.311 where: short stacking energy: -181.823 Base-Backbone interact. energy: 0.300 local terms energy: -192.285279 where: bonds (distance) C4'-P energy: -36.609 bonds (distance) P-C4' energy: -46.840 flat angles C4'-P-C4' energy: -41.340 flat angles P-C4'-P energy: -30.877 tors. eta vs tors. theta energy: -36.620 Dist. restrs. and SS energy: 4.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -884.689371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.689371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.344426 (E_RNA) where: Base-Base interactions energy: -609.945 where: short stacking energy: -272.836 Base-Backbone interact. energy: -1.189 local terms energy: -274.210363 where: bonds (distance) C4'-P energy: -49.696 bonds (distance) P-C4' energy: -54.676 flat angles C4'-P-C4' energy: -55.126 flat angles P-C4'-P energy: -37.110 tors. eta vs tors. theta energy: -77.602 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -863.862361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.862361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.226425 (E_RNA) where: Base-Base interactions energy: -615.298 where: short stacking energy: -248.150 Base-Backbone interact. energy: -0.249 local terms energy: -249.679044 where: bonds (distance) C4'-P energy: -46.700 bonds (distance) P-C4' energy: -46.654 flat angles C4'-P-C4' energy: -54.494 flat angles P-C4'-P energy: -37.566 tors. eta vs tors. theta energy: -64.265 Dist. restrs. and SS energy: 1.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -813.153308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.153308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.869514 (E_RNA) where: Base-Base interactions energy: -583.929 where: short stacking energy: -234.419 Base-Backbone interact. energy: -0.627 local terms energy: -229.313642 where: bonds (distance) C4'-P energy: -45.161 bonds (distance) P-C4' energy: -45.290 flat angles C4'-P-C4' energy: -49.767 flat angles P-C4'-P energy: -27.719 tors. eta vs tors. theta energy: -61.377 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -829.048970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.048970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.854502 (E_RNA) where: Base-Base interactions energy: -594.335 where: short stacking energy: -229.943 Base-Backbone interact. energy: -0.221 local terms energy: -236.298304 where: bonds (distance) C4'-P energy: -38.306 bonds (distance) P-C4' energy: -48.458 flat angles C4'-P-C4' energy: -57.114 flat angles P-C4'-P energy: -35.394 tors. eta vs tors. theta energy: -57.026 Dist. restrs. and SS energy: 1.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -781.016124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.016124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.486543 (E_RNA) where: Base-Base interactions energy: -552.851 where: short stacking energy: -212.856 Base-Backbone interact. energy: -2.576 local terms energy: -226.059628 where: bonds (distance) C4'-P energy: -48.468 bonds (distance) P-C4' energy: -51.336 flat angles C4'-P-C4' energy: -46.491 flat angles P-C4'-P energy: -27.046 tors. eta vs tors. theta energy: -52.719 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -758.399823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.399823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.274835 (E_RNA) where: Base-Base interactions energy: -526.044 where: short stacking energy: -220.330 Base-Backbone interact. energy: -0.368 local terms energy: -232.863479 where: bonds (distance) C4'-P energy: -42.701 bonds (distance) P-C4' energy: -53.653 flat angles C4'-P-C4' energy: -51.785 flat angles P-C4'-P energy: -33.608 tors. eta vs tors. theta energy: -51.116 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -722.557390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.557390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.105473 (E_RNA) where: Base-Base interactions energy: -516.198 where: short stacking energy: -206.795 Base-Backbone interact. energy: -0.651 local terms energy: -206.256269 where: bonds (distance) C4'-P energy: -35.804 bonds (distance) P-C4' energy: -47.402 flat angles C4'-P-C4' energy: -44.622 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -55.305 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -723.389688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.389688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.387640 (E_RNA) where: Base-Base interactions energy: -518.867 where: short stacking energy: -207.709 Base-Backbone interact. energy: -0.642 local terms energy: -205.879496 where: bonds (distance) C4'-P energy: -38.255 bonds (distance) P-C4' energy: -41.010 flat angles C4'-P-C4' energy: -40.049 flat angles P-C4'-P energy: -38.831 tors. eta vs tors. theta energy: -47.735 Dist. restrs. and SS energy: 1.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -685.992072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.992072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.204796 (E_RNA) where: Base-Base interactions energy: -486.855 where: short stacking energy: -197.605 Base-Backbone interact. energy: 3.021 local terms energy: -207.371119 where: bonds (distance) C4'-P energy: -34.936 bonds (distance) P-C4' energy: -47.430 flat angles C4'-P-C4' energy: -46.398 flat angles P-C4'-P energy: -33.529 tors. eta vs tors. theta energy: -45.079 Dist. restrs. and SS energy: 5.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -680.448999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.448999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.066013 (E_RNA) where: Base-Base interactions energy: -499.251 where: short stacking energy: -200.652 Base-Backbone interact. energy: -1.931 local terms energy: -179.883800 where: bonds (distance) C4'-P energy: -22.856 bonds (distance) P-C4' energy: -35.381 flat angles C4'-P-C4' energy: -43.919 flat angles P-C4'-P energy: -36.884 tors. eta vs tors. theta energy: -40.844 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -879.023413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.023413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.326006 (E_RNA) where: Base-Base interactions energy: -603.858 where: short stacking energy: -253.268 Base-Backbone interact. energy: -1.293 local terms energy: -274.175455 where: bonds (distance) C4'-P energy: -49.013 bonds (distance) P-C4' energy: -50.275 flat angles C4'-P-C4' energy: -59.695 flat angles P-C4'-P energy: -41.108 tors. eta vs tors. theta energy: -74.084 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -861.977054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.977054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.639481 (E_RNA) where: Base-Base interactions energy: -609.663 where: short stacking energy: -251.567 Base-Backbone interact. energy: -0.430 local terms energy: -252.546135 where: bonds (distance) C4'-P energy: -47.520 bonds (distance) P-C4' energy: -44.422 flat angles C4'-P-C4' energy: -52.846 flat angles P-C4'-P energy: -36.750 tors. eta vs tors. theta energy: -71.007 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -841.983759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.983759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.404071 (E_RNA) where: Base-Base interactions energy: -593.569 where: short stacking energy: -235.267 Base-Backbone interact. energy: -1.010 local terms energy: -247.824703 where: bonds (distance) C4'-P energy: -49.152 bonds (distance) P-C4' energy: -49.878 flat angles C4'-P-C4' energy: -46.078 flat angles P-C4'-P energy: -42.062 tors. eta vs tors. theta energy: -60.655 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -855.743743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.743743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.626388 (E_RNA) where: Base-Base interactions energy: -600.139 where: short stacking energy: -247.427 Base-Backbone interact. energy: -1.342 local terms energy: -255.144834 where: bonds (distance) C4'-P energy: -47.488 bonds (distance) P-C4' energy: -49.902 flat angles C4'-P-C4' energy: -54.941 flat angles P-C4'-P energy: -37.602 tors. eta vs tors. theta energy: -65.211 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -815.427263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.427263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.037766 (E_RNA) where: Base-Base interactions energy: -577.883 where: short stacking energy: -222.829 Base-Backbone interact. energy: 2.319 local terms energy: -240.473056 where: bonds (distance) C4'-P energy: -49.152 bonds (distance) P-C4' energy: -48.746 flat angles C4'-P-C4' energy: -50.118 flat angles P-C4'-P energy: -35.097 tors. eta vs tors. theta energy: -57.361 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -759.282966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.282966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.514799 (E_RNA) where: Base-Base interactions energy: -530.095 where: short stacking energy: -213.737 Base-Backbone interact. energy: -2.134 local terms energy: -227.285511 where: bonds (distance) C4'-P energy: -41.150 bonds (distance) P-C4' energy: -49.676 flat angles C4'-P-C4' energy: -49.787 flat angles P-C4'-P energy: -29.925 tors. eta vs tors. theta energy: -56.748 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -710.467255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.467255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.020544 (E_RNA) where: Base-Base interactions energy: -525.382 where: short stacking energy: -216.776 Base-Backbone interact. energy: 1.608 local terms energy: -187.246749 where: bonds (distance) C4'-P energy: -36.967 bonds (distance) P-C4' energy: -34.510 flat angles C4'-P-C4' energy: -44.495 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -50.728 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -693.710665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.710665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.309514 (E_RNA) where: Base-Base interactions energy: -487.110 where: short stacking energy: -202.638 Base-Backbone interact. energy: -1.558 local terms energy: -207.641596 where: bonds (distance) C4'-P energy: -41.253 bonds (distance) P-C4' energy: -40.664 flat angles C4'-P-C4' energy: -55.261 flat angles P-C4'-P energy: -29.706 tors. eta vs tors. theta energy: -40.757 Dist. restrs. and SS energy: 2.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -690.947722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.947722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.823577 (E_RNA) where: Base-Base interactions energy: -495.016 where: short stacking energy: -212.481 Base-Backbone interact. energy: -1.049 local terms energy: -195.759082 where: bonds (distance) C4'-P energy: -38.623 bonds (distance) P-C4' energy: -46.731 flat angles C4'-P-C4' energy: -40.108 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -47.642 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -670.085493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.085493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.653655 (E_RNA) where: Base-Base interactions energy: -474.461 where: short stacking energy: -185.256 Base-Backbone interact. energy: -1.454 local terms energy: -194.738846 where: bonds (distance) C4'-P energy: -41.959 bonds (distance) P-C4' energy: -38.101 flat angles C4'-P-C4' energy: -43.908 flat angles P-C4'-P energy: -28.376 tors. eta vs tors. theta energy: -42.395 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -898.482487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.482487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.278762 (E_RNA) where: Base-Base interactions energy: -633.373 where: short stacking energy: -257.880 Base-Backbone interact. energy: -1.481 local terms energy: -264.424795 where: bonds (distance) C4'-P energy: -46.370 bonds (distance) P-C4' energy: -51.469 flat angles C4'-P-C4' energy: -53.178 flat angles P-C4'-P energy: -39.149 tors. eta vs tors. theta energy: -74.260 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -861.545088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.545088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.983299 (E_RNA) where: Base-Base interactions energy: -612.866 where: short stacking energy: -252.630 Base-Backbone interact. energy: -0.774 local terms energy: -249.343667 where: bonds (distance) C4'-P energy: -44.439 bonds (distance) P-C4' energy: -41.915 flat angles C4'-P-C4' energy: -56.477 flat angles P-C4'-P energy: -36.507 tors. eta vs tors. theta energy: -70.006 Dist. restrs. and SS energy: 1.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -832.968465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.968465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.247093 (E_RNA) where: Base-Base interactions energy: -589.334 where: short stacking energy: -246.363 Base-Backbone interact. energy: -0.339 local terms energy: -244.573744 where: bonds (distance) C4'-P energy: -41.333 bonds (distance) P-C4' energy: -49.492 flat angles C4'-P-C4' energy: -58.466 flat angles P-C4'-P energy: -34.653 tors. eta vs tors. theta energy: -60.628 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -817.435261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.435261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.831670 (E_RNA) where: Base-Base interactions energy: -593.978 where: short stacking energy: -233.945 Base-Backbone interact. energy: -0.844 local terms energy: -223.008911 where: bonds (distance) C4'-P energy: -44.814 bonds (distance) P-C4' energy: -38.321 flat angles C4'-P-C4' energy: -55.266 flat angles P-C4'-P energy: -34.879 tors. eta vs tors. theta energy: -49.729 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -824.805477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.805477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.538003 (E_RNA) where: Base-Base interactions energy: -601.245 where: short stacking energy: -239.236 Base-Backbone interact. energy: -0.723 local terms energy: -223.569360 where: bonds (distance) C4'-P energy: -41.639 bonds (distance) P-C4' energy: -40.051 flat angles C4'-P-C4' energy: -47.305 flat angles P-C4'-P energy: -34.617 tors. eta vs tors. theta energy: -59.958 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -757.021644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.021644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.001931 (E_RNA) where: Base-Base interactions energy: -545.239 where: short stacking energy: -221.905 Base-Backbone interact. energy: -2.134 local terms energy: -210.629069 where: bonds (distance) C4'-P energy: -33.773 bonds (distance) P-C4' energy: -43.249 flat angles C4'-P-C4' energy: -43.199 flat angles P-C4'-P energy: -31.840 tors. eta vs tors. theta energy: -58.569 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -767.360222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.360222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.985330 (E_RNA) where: Base-Base interactions energy: -545.235 where: short stacking energy: -216.439 Base-Backbone interact. energy: -0.998 local terms energy: -221.752072 where: bonds (distance) C4'-P energy: -51.252 bonds (distance) P-C4' energy: -31.759 flat angles C4'-P-C4' energy: -45.742 flat angles P-C4'-P energy: -35.295 tors. eta vs tors. theta energy: -57.704 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -699.045065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.045065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.344241 (E_RNA) where: Base-Base interactions energy: -512.417 where: short stacking energy: -211.626 Base-Backbone interact. energy: -0.383 local terms energy: -186.545056 where: bonds (distance) C4'-P energy: -39.984 bonds (distance) P-C4' energy: -29.581 flat angles C4'-P-C4' energy: -39.992 flat angles P-C4'-P energy: -32.696 tors. eta vs tors. theta energy: -44.292 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -680.585567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.585567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.050188 (E_RNA) where: Base-Base interactions energy: -490.100 where: short stacking energy: -201.265 Base-Backbone interact. energy: -2.793 local terms energy: -189.156801 where: bonds (distance) C4'-P energy: -35.067 bonds (distance) P-C4' energy: -31.581 flat angles C4'-P-C4' energy: -42.111 flat angles P-C4'-P energy: -29.560 tors. eta vs tors. theta energy: -50.839 Dist. restrs. and SS energy: 1.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -659.278984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.278984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.489980 (E_RNA) where: Base-Base interactions energy: -476.508 where: short stacking energy: -193.863 Base-Backbone interact. energy: 1.234 local terms energy: -187.216485 where: bonds (distance) C4'-P energy: -35.118 bonds (distance) P-C4' energy: -37.517 flat angles C4'-P-C4' energy: -34.620 flat angles P-C4'-P energy: -31.072 tors. eta vs tors. theta energy: -48.890 Dist. restrs. and SS energy: 3.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -889.031756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.031756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.351018 (E_RNA) where: Base-Base interactions energy: -609.622 where: short stacking energy: -262.604 Base-Backbone interact. energy: -0.543 local terms energy: -280.186506 where: bonds (distance) C4'-P energy: -52.286 bonds (distance) P-C4' energy: -51.806 flat angles C4'-P-C4' energy: -60.616 flat angles P-C4'-P energy: -37.026 tors. eta vs tors. theta energy: -78.452 Dist. restrs. and SS energy: 1.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -862.584430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.584430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.199375 (E_RNA) where: Base-Base interactions energy: -622.015 where: short stacking energy: -245.865 Base-Backbone interact. energy: -0.094 local terms energy: -241.090514 where: bonds (distance) C4'-P energy: -44.732 bonds (distance) P-C4' energy: -53.470 flat angles C4'-P-C4' energy: -47.243 flat angles P-C4'-P energy: -30.133 tors. eta vs tors. theta energy: -65.513 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -837.911804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.911804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.728364 (E_RNA) where: Base-Base interactions energy: -600.323 where: short stacking energy: -254.977 Base-Backbone interact. energy: -0.556 local terms energy: -237.849922 where: bonds (distance) C4'-P energy: -45.507 bonds (distance) P-C4' energy: -41.254 flat angles C4'-P-C4' energy: -50.057 flat angles P-C4'-P energy: -38.110 tors. eta vs tors. theta energy: -62.922 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -828.103408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.103408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.332593 (E_RNA) where: Base-Base interactions energy: -595.361 where: short stacking energy: -227.239 Base-Backbone interact. energy: 3.206 local terms energy: -237.177797 where: bonds (distance) C4'-P energy: -44.328 bonds (distance) P-C4' energy: -45.686 flat angles C4'-P-C4' energy: -51.491 flat angles P-C4'-P energy: -37.863 tors. eta vs tors. theta energy: -57.809 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -818.166974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.166974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.594659 (E_RNA) where: Base-Base interactions energy: -577.773 where: short stacking energy: -238.371 Base-Backbone interact. energy: -1.768 local terms energy: -240.053769 where: bonds (distance) C4'-P energy: -50.198 bonds (distance) P-C4' energy: -51.297 flat angles C4'-P-C4' energy: -50.675 flat angles P-C4'-P energy: -26.021 tors. eta vs tors. theta energy: -61.862 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -739.730564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.730564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.711209 (E_RNA) where: Base-Base interactions energy: -537.158 where: short stacking energy: -218.745 Base-Backbone interact. energy: -0.214 local terms energy: -203.338707 where: bonds (distance) C4'-P energy: -40.021 bonds (distance) P-C4' energy: -41.039 flat angles C4'-P-C4' energy: -44.960 flat angles P-C4'-P energy: -25.834 tors. eta vs tors. theta energy: -51.486 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -728.756502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.756502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.227882 (E_RNA) where: Base-Base interactions energy: -511.408 where: short stacking energy: -208.829 Base-Backbone interact. energy: -1.053 local terms energy: -216.766316 where: bonds (distance) C4'-P energy: -34.422 bonds (distance) P-C4' energy: -47.546 flat angles C4'-P-C4' energy: -45.874 flat angles P-C4'-P energy: -42.920 tors. eta vs tors. theta energy: -46.004 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -698.095199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.095199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.484391 (E_RNA) where: Base-Base interactions energy: -506.471 where: short stacking energy: -195.405 Base-Backbone interact. energy: -0.898 local terms energy: -191.114638 where: bonds (distance) C4'-P energy: -40.047 bonds (distance) P-C4' energy: -37.945 flat angles C4'-P-C4' energy: -42.656 flat angles P-C4'-P energy: -27.332 tors. eta vs tors. theta energy: -43.135 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -689.634087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.634087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.923918 (E_RNA) where: Base-Base interactions energy: -521.577 where: short stacking energy: -188.007 Base-Backbone interact. energy: -0.341 local terms energy: -168.005887 where: bonds (distance) C4'-P energy: -30.140 bonds (distance) P-C4' energy: -38.303 flat angles C4'-P-C4' energy: -35.623 flat angles P-C4'-P energy: -27.215 tors. eta vs tors. theta energy: -36.725 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -679.452700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.452700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.256101 (E_RNA) where: Base-Base interactions energy: -489.777 where: short stacking energy: -200.587 Base-Backbone interact. energy: 0.425 local terms energy: -192.904412 where: bonds (distance) C4'-P energy: -38.201 bonds (distance) P-C4' energy: -39.406 flat angles C4'-P-C4' energy: -44.101 flat angles P-C4'-P energy: -30.833 tors. eta vs tors. theta energy: -40.364 Dist. restrs. and SS energy: 2.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -901.244653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.244653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.314942 (E_RNA) where: Base-Base interactions energy: -629.100 where: short stacking energy: -263.115 Base-Backbone interact. energy: 0.643 local terms energy: -273.857525 where: bonds (distance) C4'-P energy: -51.036 bonds (distance) P-C4' energy: -56.791 flat angles C4'-P-C4' energy: -53.547 flat angles P-C4'-P energy: -41.635 tors. eta vs tors. theta energy: -70.849 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -868.870392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.870392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.519210 (E_RNA) where: Base-Base interactions energy: -631.493 where: short stacking energy: -246.244 Base-Backbone interact. energy: 1.548 local terms energy: -239.574448 where: bonds (distance) C4'-P energy: -39.418 bonds (distance) P-C4' energy: -45.491 flat angles C4'-P-C4' energy: -51.694 flat angles P-C4'-P energy: -37.449 tors. eta vs tors. theta energy: -65.522 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -835.490673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.490673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.955870 (E_RNA) where: Base-Base interactions energy: -579.878 where: short stacking energy: -246.364 Base-Backbone interact. energy: -0.339 local terms energy: -255.737903 where: bonds (distance) C4'-P energy: -45.525 bonds (distance) P-C4' energy: -52.334 flat angles C4'-P-C4' energy: -53.041 flat angles P-C4'-P energy: -39.095 tors. eta vs tors. theta energy: -65.743 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -827.696681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.696681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.321368 (E_RNA) where: Base-Base interactions energy: -598.798 where: short stacking energy: -228.893 Base-Backbone interact. energy: 1.653 local terms energy: -231.175998 where: bonds (distance) C4'-P energy: -43.773 bonds (distance) P-C4' energy: -43.756 flat angles C4'-P-C4' energy: -54.084 flat angles P-C4'-P energy: -34.464 tors. eta vs tors. theta energy: -55.100 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -829.880590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.880590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.476615 (E_RNA) where: Base-Base interactions energy: -596.819 where: short stacking energy: -254.080 Base-Backbone interact. energy: -0.294 local terms energy: -233.363517 where: bonds (distance) C4'-P energy: -41.554 bonds (distance) P-C4' energy: -38.456 flat angles C4'-P-C4' energy: -54.285 flat angles P-C4'-P energy: -28.947 tors. eta vs tors. theta energy: -70.122 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -776.558723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.558723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.980264 (E_RNA) where: Base-Base interactions energy: -559.895 where: short stacking energy: -236.983 Base-Backbone interact. energy: -0.520 local terms energy: -216.565573 where: bonds (distance) C4'-P energy: -43.586 bonds (distance) P-C4' energy: -37.648 flat angles C4'-P-C4' energy: -50.287 flat angles P-C4'-P energy: -28.311 tors. eta vs tors. theta energy: -56.734 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -735.950145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.950145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.701293 (E_RNA) where: Base-Base interactions energy: -521.345 where: short stacking energy: -203.874 Base-Backbone interact. energy: 1.054 local terms energy: -216.410355 where: bonds (distance) C4'-P energy: -45.149 bonds (distance) P-C4' energy: -43.957 flat angles C4'-P-C4' energy: -46.916 flat angles P-C4'-P energy: -38.247 tors. eta vs tors. theta energy: -42.141 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -709.428642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.428642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.293534 (E_RNA) where: Base-Base interactions energy: -500.000 where: short stacking energy: -199.876 Base-Backbone interact. energy: -1.712 local terms energy: -208.581664 where: bonds (distance) C4'-P energy: -46.526 bonds (distance) P-C4' energy: -42.896 flat angles C4'-P-C4' energy: -43.257 flat angles P-C4'-P energy: -28.220 tors. eta vs tors. theta energy: -47.684 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -683.482470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.482470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.309676 (E_RNA) where: Base-Base interactions energy: -494.735 where: short stacking energy: -210.700 Base-Backbone interact. energy: 2.338 local terms energy: -194.913258 where: bonds (distance) C4'-P energy: -34.558 bonds (distance) P-C4' energy: -40.110 flat angles C4'-P-C4' energy: -50.107 flat angles P-C4'-P energy: -26.006 tors. eta vs tors. theta energy: -44.133 Dist. restrs. and SS energy: 3.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -697.748586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.748586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.531427 (E_RNA) where: Base-Base interactions energy: -493.714 where: short stacking energy: -193.447 Base-Backbone interact. energy: -0.255 local terms energy: -204.563293 where: bonds (distance) C4'-P energy: -31.675 bonds (distance) P-C4' energy: -44.801 flat angles C4'-P-C4' energy: -55.868 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: -53.134 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -908.594022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.594022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.909472 (E_RNA) where: Base-Base interactions energy: -644.856 where: short stacking energy: -275.792 Base-Backbone interact. energy: 1.166 local terms energy: -265.219279 where: bonds (distance) C4'-P energy: -47.809 bonds (distance) P-C4' energy: -49.903 flat angles C4'-P-C4' energy: -56.503 flat angles P-C4'-P energy: -40.230 tors. eta vs tors. theta energy: -70.774 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -883.389714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.389714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.807175 (E_RNA) where: Base-Base interactions energy: -616.249 where: short stacking energy: -252.289 Base-Backbone interact. energy: -1.592 local terms energy: -265.966425 where: bonds (distance) C4'-P energy: -44.793 bonds (distance) P-C4' energy: -54.458 flat angles C4'-P-C4' energy: -54.018 flat angles P-C4'-P energy: -39.761 tors. eta vs tors. theta energy: -72.936 Dist. restrs. and SS energy: 0.417 (S_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: 35 Temperature: 1.000000 Total energy: -831.043728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.043728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.045396 (E_RNA) where: Base-Base interactions energy: -576.529 where: short stacking energy: -238.233 Base-Backbone interact. energy: -1.084 local terms energy: -254.432759 where: bonds (distance) C4'-P energy: -41.844 bonds (distance) P-C4' energy: -53.972 flat angles C4'-P-C4' energy: -64.309 flat angles P-C4'-P energy: -34.169 tors. eta vs tors. theta energy: -60.138 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -832.094413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.094413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.451227 (E_RNA) where: Base-Base interactions energy: -588.085 where: short stacking energy: -233.603 Base-Backbone interact. energy: 0.619 local terms energy: -244.985790 where: bonds (distance) C4'-P energy: -49.161 bonds (distance) P-C4' energy: -43.801 flat angles C4'-P-C4' energy: -49.784 flat angles P-C4'-P energy: -34.240 tors. eta vs tors. theta energy: -68.000 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -785.551387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.551387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.615154 (E_RNA) where: Base-Base interactions energy: -568.454 where: short stacking energy: -226.418 Base-Backbone interact. energy: -0.798 local terms energy: -217.362953 where: bonds (distance) C4'-P energy: -39.334 bonds (distance) P-C4' energy: -39.291 flat angles C4'-P-C4' energy: -47.313 flat angles P-C4'-P energy: -31.922 tors. eta vs tors. theta energy: -59.504 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -758.214397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.214397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.372058 (E_RNA) where: Base-Base interactions energy: -531.338 where: short stacking energy: -224.608 Base-Backbone interact. energy: 0.762 local terms energy: -228.796708 where: bonds (distance) C4'-P energy: -49.015 bonds (distance) P-C4' energy: -43.761 flat angles C4'-P-C4' energy: -48.566 flat angles P-C4'-P energy: -32.659 tors. eta vs tors. theta energy: -54.796 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -732.036316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.036316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.900599 (E_RNA) where: Base-Base interactions energy: -508.201 where: short stacking energy: -208.891 Base-Backbone interact. energy: -1.429 local terms energy: -223.270240 where: bonds (distance) C4'-P energy: -46.625 bonds (distance) P-C4' energy: -40.850 flat angles C4'-P-C4' energy: -52.107 flat angles P-C4'-P energy: -30.379 tors. eta vs tors. theta energy: -53.309 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -726.696808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.696808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.966472 (E_RNA) where: Base-Base interactions energy: -521.424 where: short stacking energy: -205.186 Base-Backbone interact. energy: -2.162 local terms energy: -203.380159 where: bonds (distance) C4'-P energy: -33.293 bonds (distance) P-C4' energy: -48.309 flat angles C4'-P-C4' energy: -38.194 flat angles P-C4'-P energy: -33.282 tors. eta vs tors. theta energy: -50.301 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -646.286381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.286381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.982173 (E_RNA) where: Base-Base interactions energy: -459.815 where: short stacking energy: -189.225 Base-Backbone interact. energy: -2.506 local terms energy: -188.661596 where: bonds (distance) C4'-P energy: -39.719 bonds (distance) P-C4' energy: -48.028 flat angles C4'-P-C4' energy: -40.454 flat angles P-C4'-P energy: -32.461 tors. eta vs tors. theta energy: -28.000 Dist. restrs. and SS energy: 4.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -669.599344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.599344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.118986 (E_RNA) where: Base-Base interactions energy: -486.773 where: short stacking energy: -197.476 Base-Backbone interact. energy: 0.513 local terms energy: -183.859605 where: bonds (distance) C4'-P energy: -21.381 bonds (distance) P-C4' energy: -38.073 flat angles C4'-P-C4' energy: -44.942 flat angles P-C4'-P energy: -32.549 tors. eta vs tors. theta energy: -46.915 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -893.205893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.205893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.623156 (E_RNA) where: Base-Base interactions energy: -620.059 where: short stacking energy: -254.929 Base-Backbone interact. energy: 1.570 local terms energy: -275.134661 where: bonds (distance) C4'-P energy: -50.199 bonds (distance) P-C4' energy: -49.326 flat angles C4'-P-C4' energy: -60.913 flat angles P-C4'-P energy: -40.862 tors. eta vs tors. theta energy: -73.835 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -855.064849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.064849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.301959 (E_RNA) where: Base-Base interactions energy: -601.052 where: short stacking energy: -241.945 Base-Backbone interact. energy: -1.949 local terms energy: -252.300881 where: bonds (distance) C4'-P energy: -51.114 bonds (distance) P-C4' energy: -45.004 flat angles C4'-P-C4' energy: -50.919 flat angles P-C4'-P energy: -42.246 tors. eta vs tors. theta energy: -63.017 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -852.161581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.161581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.862823 (E_RNA) where: Base-Base interactions energy: -599.714 where: short stacking energy: -262.165 Base-Backbone interact. energy: -0.542 local terms energy: -253.606158 where: bonds (distance) C4'-P energy: -40.594 bonds (distance) P-C4' energy: -53.001 flat angles C4'-P-C4' energy: -55.390 flat angles P-C4'-P energy: -38.575 tors. eta vs tors. theta energy: -66.046 Dist. restrs. and SS energy: 1.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -827.486144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.486144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.313994 (E_RNA) where: Base-Base interactions energy: -594.214 where: short stacking energy: -229.314 Base-Backbone interact. energy: 1.176 local terms energy: -235.275686 where: bonds (distance) C4'-P energy: -36.435 bonds (distance) P-C4' energy: -49.278 flat angles C4'-P-C4' energy: -52.449 flat angles P-C4'-P energy: -35.906 tors. eta vs tors. theta energy: -61.209 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -776.789003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.789003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.423923 (E_RNA) where: Base-Base interactions energy: -544.875 where: short stacking energy: -242.663 Base-Backbone interact. energy: -0.258 local terms energy: -232.290690 where: bonds (distance) C4'-P energy: -43.322 bonds (distance) P-C4' energy: -45.737 flat angles C4'-P-C4' energy: -54.152 flat angles P-C4'-P energy: -27.093 tors. eta vs tors. theta energy: -61.987 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -785.406771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.406771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.060488 (E_RNA) where: Base-Base interactions energy: -579.363 where: short stacking energy: -230.658 Base-Backbone interact. energy: -1.399 local terms energy: -207.298337 where: bonds (distance) C4'-P energy: -39.213 bonds (distance) P-C4' energy: -38.423 flat angles C4'-P-C4' energy: -44.657 flat angles P-C4'-P energy: -26.951 tors. eta vs tors. theta energy: -58.054 Dist. restrs. and SS energy: 2.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -745.708607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.708607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.185460 (E_RNA) where: Base-Base interactions energy: -531.838 where: short stacking energy: -208.057 Base-Backbone interact. energy: -0.306 local terms energy: -214.041353 where: bonds (distance) C4'-P energy: -35.891 bonds (distance) P-C4' energy: -43.932 flat angles C4'-P-C4' energy: -47.656 flat angles P-C4'-P energy: -30.474 tors. eta vs tors. theta energy: -56.089 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -704.172973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.172973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.921683 (E_RNA) where: Base-Base interactions energy: -504.759 where: short stacking energy: -206.811 Base-Backbone interact. energy: -0.735 local terms energy: -201.427507 where: bonds (distance) C4'-P energy: -31.328 bonds (distance) P-C4' energy: -44.364 flat angles C4'-P-C4' energy: -41.428 flat angles P-C4'-P energy: -32.014 tors. eta vs tors. theta energy: -52.292 Dist. restrs. and SS energy: 2.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -699.433622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.433622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.321061 (E_RNA) where: Base-Base interactions energy: -485.355 where: short stacking energy: -201.478 Base-Backbone interact. energy: -1.100 local terms energy: -213.866586 where: bonds (distance) C4'-P energy: -42.691 bonds (distance) P-C4' energy: -41.133 flat angles C4'-P-C4' energy: -49.071 flat angles P-C4'-P energy: -27.302 tors. eta vs tors. theta energy: -53.670 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -620.684128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.684128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.131718 (E_RNA) where: Base-Base interactions energy: -450.618 where: short stacking energy: -170.351 Base-Backbone interact. energy: 0.247 local terms energy: -176.760692 where: bonds (distance) C4'-P energy: -29.587 bonds (distance) P-C4' energy: -30.979 flat angles C4'-P-C4' energy: -48.524 flat angles P-C4'-P energy: -30.651 tors. eta vs tors. theta energy: -37.020 Dist. restrs. and SS energy: 6.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -878.400901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.400901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.661388 (E_RNA) where: Base-Base interactions energy: -621.029 where: short stacking energy: -265.676 Base-Backbone interact. energy: -1.405 local terms energy: -256.228052 where: bonds (distance) C4'-P energy: -40.097 bonds (distance) P-C4' energy: -46.125 flat angles C4'-P-C4' energy: -61.555 flat angles P-C4'-P energy: -42.262 tors. eta vs tors. theta energy: -66.189 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -871.899030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.899030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.257758 (E_RNA) where: Base-Base interactions energy: -611.824 where: short stacking energy: -254.351 Base-Backbone interact. energy: -1.691 local terms energy: -258.741950 where: bonds (distance) C4'-P energy: -41.324 bonds (distance) P-C4' energy: -55.989 flat angles C4'-P-C4' energy: -56.142 flat angles P-C4'-P energy: -39.637 tors. eta vs tors. theta energy: -65.650 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -855.200031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.200031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.787950 (E_RNA) where: Base-Base interactions energy: -600.863 where: short stacking energy: -258.218 Base-Backbone interact. energy: -1.082 local terms energy: -253.843422 where: bonds (distance) C4'-P energy: -50.344 bonds (distance) P-C4' energy: -45.943 flat angles C4'-P-C4' energy: -55.530 flat angles P-C4'-P energy: -34.067 tors. eta vs tors. theta energy: -67.960 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -824.715560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.715560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.861017 (E_RNA) where: Base-Base interactions energy: -581.261 where: short stacking energy: -240.744 Base-Backbone interact. energy: -0.644 local terms energy: -244.956180 where: bonds (distance) C4'-P energy: -48.457 bonds (distance) P-C4' energy: -48.059 flat angles C4'-P-C4' energy: -54.834 flat angles P-C4'-P energy: -35.109 tors. eta vs tors. theta energy: -58.497 Dist. restrs. and SS energy: 2.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -780.673373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.673373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.140520 (E_RNA) where: Base-Base interactions energy: -548.633 where: short stacking energy: -233.354 Base-Backbone interact. energy: -0.458 local terms energy: -232.050006 where: bonds (distance) C4'-P energy: -39.062 bonds (distance) P-C4' energy: -54.083 flat angles C4'-P-C4' energy: -46.907 flat angles P-C4'-P energy: -30.893 tors. eta vs tors. theta energy: -61.106 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -774.344974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.344974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.044241 (E_RNA) where: Base-Base interactions energy: -577.344 where: short stacking energy: -228.735 Base-Backbone interact. energy: -1.597 local terms energy: -196.103122 where: bonds (distance) C4'-P energy: -35.542 bonds (distance) P-C4' energy: -35.205 flat angles C4'-P-C4' energy: -46.075 flat angles P-C4'-P energy: -30.548 tors. eta vs tors. theta energy: -48.733 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -745.707952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.707952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.941255 (E_RNA) where: Base-Base interactions energy: -529.486 where: short stacking energy: -212.142 Base-Backbone interact. energy: -0.552 local terms energy: -215.903271 where: bonds (distance) C4'-P energy: -29.421 bonds (distance) P-C4' energy: -46.199 flat angles C4'-P-C4' energy: -50.638 flat angles P-C4'-P energy: -40.973 tors. eta vs tors. theta energy: -48.673 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -730.559802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.559802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.300493 (E_RNA) where: Base-Base interactions energy: -515.734 where: short stacking energy: -212.397 Base-Backbone interact. energy: -0.713 local terms energy: -214.853413 where: bonds (distance) C4'-P energy: -43.246 bonds (distance) P-C4' energy: -39.775 flat angles C4'-P-C4' energy: -50.575 flat angles P-C4'-P energy: -35.436 tors. eta vs tors. theta energy: -45.822 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -664.809544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.809544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.550261 (E_RNA) where: Base-Base interactions energy: -486.579 where: short stacking energy: -192.757 Base-Backbone interact. energy: -0.706 local terms energy: -180.264804 where: bonds (distance) C4'-P energy: -41.650 bonds (distance) P-C4' energy: -31.413 flat angles C4'-P-C4' energy: -37.661 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -46.841 Dist. restrs. and SS energy: 2.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -640.196038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.196038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.202028 (E_RNA) where: Base-Base interactions energy: -464.200 where: short stacking energy: -180.898 Base-Backbone interact. energy: -1.099 local terms energy: -177.903277 where: bonds (distance) C4'-P energy: -41.319 bonds (distance) P-C4' energy: -30.391 flat angles C4'-P-C4' energy: -41.609 flat angles P-C4'-P energy: -33.239 tors. eta vs tors. theta energy: -31.345 Dist. restrs. and SS energy: 3.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -891.950885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.950885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.139668 (E_RNA) where: Base-Base interactions energy: -633.867 where: short stacking energy: -253.879 Base-Backbone interact. energy: -1.702 local terms energy: -256.571205 where: bonds (distance) C4'-P energy: -40.941 bonds (distance) P-C4' energy: -53.409 flat angles C4'-P-C4' energy: -55.388 flat angles P-C4'-P energy: -40.689 tors. eta vs tors. theta energy: -66.144 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -886.572442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.572442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.006011 (E_RNA) where: Base-Base interactions energy: -642.379 where: short stacking energy: -268.451 Base-Backbone interact. energy: 1.291 local terms energy: -245.917738 where: bonds (distance) C4'-P energy: -37.224 bonds (distance) P-C4' energy: -48.603 flat angles C4'-P-C4' energy: -56.793 flat angles P-C4'-P energy: -34.325 tors. eta vs tors. theta energy: -68.972 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -842.959877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.959877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.469934 (E_RNA) where: Base-Base interactions energy: -602.285 where: short stacking energy: -250.698 Base-Backbone interact. energy: -0.390 local terms energy: -241.795862 where: bonds (distance) C4'-P energy: -39.432 bonds (distance) P-C4' energy: -48.766 flat angles C4'-P-C4' energy: -58.168 flat angles P-C4'-P energy: -27.028 tors. eta vs tors. theta energy: -68.402 Dist. restrs. and SS energy: 1.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -824.026499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.026499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.465185 (E_RNA) where: Base-Base interactions energy: -586.277 where: short stacking energy: -242.659 Base-Backbone interact. energy: 0.261 local terms energy: -239.449341 where: bonds (distance) C4'-P energy: -43.112 bonds (distance) P-C4' energy: -49.610 flat angles C4'-P-C4' energy: -53.251 flat angles P-C4'-P energy: -35.260 tors. eta vs tors. theta energy: -58.216 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -820.748993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.748993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.650038 (E_RNA) where: Base-Base interactions energy: -593.880 where: short stacking energy: -235.816 Base-Backbone interact. energy: -1.204 local terms energy: -226.565983 where: bonds (distance) C4'-P energy: -51.918 bonds (distance) P-C4' energy: -41.754 flat angles C4'-P-C4' energy: -43.977 flat angles P-C4'-P energy: -34.851 tors. eta vs tors. theta energy: -54.066 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -781.653154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.653154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.978743 (E_RNA) where: Base-Base interactions energy: -544.048 where: short stacking energy: -241.161 Base-Backbone interact. energy: -1.333 local terms energy: -236.597756 where: bonds (distance) C4'-P energy: -44.103 bonds (distance) P-C4' energy: -41.280 flat angles C4'-P-C4' energy: -50.490 flat angles P-C4'-P energy: -37.468 tors. eta vs tors. theta energy: -63.258 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -724.038861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.038861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.467339 (E_RNA) where: Base-Base interactions energy: -517.553 where: short stacking energy: -218.679 Base-Backbone interact. energy: -0.393 local terms energy: -206.521073 where: bonds (distance) C4'-P energy: -38.986 bonds (distance) P-C4' energy: -42.769 flat angles C4'-P-C4' energy: -46.074 flat angles P-C4'-P energy: -29.263 tors. eta vs tors. theta energy: -49.430 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -718.665033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.665033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.185981 (E_RNA) where: Base-Base interactions energy: -533.298 where: short stacking energy: -200.736 Base-Backbone interact. energy: -3.118 local terms energy: -182.769809 where: bonds (distance) C4'-P energy: -28.291 bonds (distance) P-C4' energy: -38.249 flat angles C4'-P-C4' energy: -46.979 flat angles P-C4'-P energy: -28.847 tors. eta vs tors. theta energy: -40.403 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -669.214785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.214785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.241895 (E_RNA) where: Base-Base interactions energy: -490.649 where: short stacking energy: -199.568 Base-Backbone interact. energy: -1.315 local terms energy: -178.277799 where: bonds (distance) C4'-P energy: -38.666 bonds (distance) P-C4' energy: -43.179 flat angles C4'-P-C4' energy: -49.929 flat angles P-C4'-P energy: -3.063 tors. eta vs tors. theta energy: -43.440 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -635.108389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.108389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.319320 (E_RNA) where: Base-Base interactions energy: -457.866 where: short stacking energy: -183.779 Base-Backbone interact. energy: 2.950 local terms energy: -182.402931 where: bonds (distance) C4'-P energy: -37.712 bonds (distance) P-C4' energy: -39.891 flat angles C4'-P-C4' energy: -35.976 flat angles P-C4'-P energy: -26.855 tors. eta vs tors. theta energy: -41.969 Dist. restrs. and SS energy: 2.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -913.103319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.103319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.616398 (E_RNA) where: Base-Base interactions energy: -647.173 where: short stacking energy: -264.103 Base-Backbone interact. energy: -2.732 local terms energy: -263.711607 where: bonds (distance) C4'-P energy: -42.997 bonds (distance) P-C4' energy: -48.222 flat angles C4'-P-C4' energy: -55.305 flat angles P-C4'-P energy: -41.642 tors. eta vs tors. theta energy: -75.547 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -874.849971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.849971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.801862 (E_RNA) where: Base-Base interactions energy: -623.642 where: short stacking energy: -246.179 Base-Backbone interact. energy: -0.524 local terms energy: -251.635592 where: bonds (distance) C4'-P energy: -45.446 bonds (distance) P-C4' energy: -40.666 flat angles C4'-P-C4' energy: -53.506 flat angles P-C4'-P energy: -42.780 tors. eta vs tors. theta energy: -69.237 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -861.762466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.762466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.276474 (E_RNA) where: Base-Base interactions energy: -602.908 where: short stacking energy: -260.533 Base-Backbone interact. energy: -1.030 local terms energy: -259.338157 where: bonds (distance) C4'-P energy: -44.913 bonds (distance) P-C4' energy: -48.947 flat angles C4'-P-C4' energy: -53.775 flat angles P-C4'-P energy: -37.273 tors. eta vs tors. theta energy: -74.430 Dist. restrs. and SS energy: 1.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -819.451967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.451967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.414954 (E_RNA) where: Base-Base interactions energy: -592.938 where: short stacking energy: -249.032 Base-Backbone interact. energy: -0.617 local terms energy: -226.860709 where: bonds (distance) C4'-P energy: -39.395 bonds (distance) P-C4' energy: -35.419 flat angles C4'-P-C4' energy: -55.586 flat angles P-C4'-P energy: -28.868 tors. eta vs tors. theta energy: -67.592 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -828.205441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.205441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.483134 (E_RNA) where: Base-Base interactions energy: -588.460 where: short stacking energy: -237.598 Base-Backbone interact. energy: 0.021 local terms energy: -240.044080 where: bonds (distance) C4'-P energy: -45.568 bonds (distance) P-C4' energy: -52.037 flat angles C4'-P-C4' energy: -50.629 flat angles P-C4'-P energy: -34.583 tors. eta vs tors. theta energy: -57.227 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -769.694867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.694867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.977590 (E_RNA) where: Base-Base interactions energy: -557.293 where: short stacking energy: -230.563 Base-Backbone interact. energy: -1.016 local terms energy: -211.668486 where: bonds (distance) C4'-P energy: -29.249 bonds (distance) P-C4' energy: -35.768 flat angles C4'-P-C4' energy: -53.070 flat angles P-C4'-P energy: -34.023 tors. eta vs tors. theta energy: -59.559 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -730.269694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.269694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.030615 (E_RNA) where: Base-Base interactions energy: -528.545 where: short stacking energy: -233.181 Base-Backbone interact. energy: -1.074 local terms energy: -201.412004 where: bonds (distance) C4'-P energy: -34.103 bonds (distance) P-C4' energy: -30.359 flat angles C4'-P-C4' energy: -43.782 flat angles P-C4'-P energy: -40.447 tors. eta vs tors. theta energy: -52.721 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -707.581260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.581260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.600336 (E_RNA) where: Base-Base interactions energy: -496.472 where: short stacking energy: -190.863 Base-Backbone interact. energy: 0.579 local terms energy: -212.707229 where: bonds (distance) C4'-P energy: -47.182 bonds (distance) P-C4' energy: -45.665 flat angles C4'-P-C4' energy: -50.052 flat angles P-C4'-P energy: -37.787 tors. eta vs tors. theta energy: -32.022 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -659.472818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.472818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.082521 (E_RNA) where: Base-Base interactions energy: -466.205 where: short stacking energy: -175.212 Base-Backbone interact. energy: -1.228 local terms energy: -192.649577 where: bonds (distance) C4'-P energy: -34.819 bonds (distance) P-C4' energy: -44.839 flat angles C4'-P-C4' energy: -37.954 flat angles P-C4'-P energy: -32.015 tors. eta vs tors. theta energy: -43.022 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -675.987750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.987750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.804292 (E_RNA) where: Base-Base interactions energy: -489.337 where: short stacking energy: -195.939 Base-Backbone interact. energy: 0.177 local terms energy: -189.644112 where: bonds (distance) C4'-P energy: -38.659 bonds (distance) P-C4' energy: -39.785 flat angles C4'-P-C4' energy: -33.814 flat angles P-C4'-P energy: -26.977 tors. eta vs tors. theta energy: -50.410 Dist. restrs. and SS energy: 2.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -909.047483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.047483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.288210 (E_RNA) where: Base-Base interactions energy: -638.754 where: short stacking energy: -261.138 Base-Backbone interact. energy: 0.502 local terms energy: -271.035656 where: bonds (distance) C4'-P energy: -44.031 bonds (distance) P-C4' energy: -51.653 flat angles C4'-P-C4' energy: -60.363 flat angles P-C4'-P energy: -41.175 tors. eta vs tors. theta energy: -73.812 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -879.712085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.712085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.966474 (E_RNA) where: Base-Base interactions energy: -628.043 where: short stacking energy: -266.261 Base-Backbone interact. energy: -1.002 local terms energy: -251.921455 where: bonds (distance) C4'-P energy: -49.111 bonds (distance) P-C4' energy: -49.182 flat angles C4'-P-C4' energy: -52.587 flat angles P-C4'-P energy: -30.089 tors. eta vs tors. theta energy: -70.952 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -838.433190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.433190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.331708 (E_RNA) where: Base-Base interactions energy: -593.395 where: short stacking energy: -237.444 Base-Backbone interact. energy: -1.941 local terms energy: -244.995622 where: bonds (distance) C4'-P energy: -53.016 bonds (distance) P-C4' energy: -47.273 flat angles C4'-P-C4' energy: -54.251 flat angles P-C4'-P energy: -33.012 tors. eta vs tors. theta energy: -57.444 Dist. restrs. and SS energy: 1.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -820.417912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.417912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.148042 (E_RNA) where: Base-Base interactions energy: -575.774 where: short stacking energy: -243.391 Base-Backbone interact. energy: 1.345 local terms energy: -247.719786 where: bonds (distance) C4'-P energy: -50.808 bonds (distance) P-C4' energy: -37.307 flat angles C4'-P-C4' energy: -56.312 flat angles P-C4'-P energy: -37.509 tors. eta vs tors. theta energy: -65.785 Dist. restrs. and SS energy: 1.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -819.191539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.191539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.007929 (E_RNA) where: Base-Base interactions energy: -593.552 where: short stacking energy: -224.329 Base-Backbone interact. energy: -2.373 local terms energy: -224.083546 where: bonds (distance) C4'-P energy: -39.565 bonds (distance) P-C4' energy: -47.758 flat angles C4'-P-C4' energy: -46.479 flat angles P-C4'-P energy: -35.097 tors. eta vs tors. theta energy: -55.183 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -766.173640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.173640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.683657 (E_RNA) where: Base-Base interactions energy: -550.434 where: short stacking energy: -224.990 Base-Backbone interact. energy: -1.467 local terms energy: -214.782426 where: bonds (distance) C4'-P energy: -33.389 bonds (distance) P-C4' energy: -33.124 flat angles C4'-P-C4' energy: -55.928 flat angles P-C4'-P energy: -29.885 tors. eta vs tors. theta energy: -62.457 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -759.708494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.708494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.291314 (E_RNA) where: Base-Base interactions energy: -545.074 where: short stacking energy: -210.000 Base-Backbone interact. energy: 4.150 local terms energy: -220.367278 where: bonds (distance) C4'-P energy: -50.234 bonds (distance) P-C4' energy: -46.468 flat angles C4'-P-C4' energy: -43.485 flat angles P-C4'-P energy: -28.605 tors. eta vs tors. theta energy: -51.576 Dist. restrs. and SS energy: 1.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -723.159532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.159532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.339438 (E_RNA) where: Base-Base interactions energy: -530.750 where: short stacking energy: -225.366 Base-Backbone interact. energy: -0.991 local terms energy: -191.597870 where: bonds (distance) C4'-P energy: -32.730 bonds (distance) P-C4' energy: -38.904 flat angles C4'-P-C4' energy: -41.323 flat angles P-C4'-P energy: -27.978 tors. eta vs tors. theta energy: -50.663 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -668.951028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.951028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.104115 (E_RNA) where: Base-Base interactions energy: -468.830 where: short stacking energy: -189.040 Base-Backbone interact. energy: -1.512 local terms energy: -199.762038 where: bonds (distance) C4'-P energy: -41.555 bonds (distance) P-C4' energy: -41.228 flat angles C4'-P-C4' energy: -42.751 flat angles P-C4'-P energy: -32.354 tors. eta vs tors. theta energy: -41.874 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -649.721667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.721667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.715641 (E_RNA) where: Base-Base interactions energy: -462.286 where: short stacking energy: -177.846 Base-Backbone interact. energy: -0.922 local terms energy: -187.508189 where: bonds (distance) C4'-P energy: -39.380 bonds (distance) P-C4' energy: -45.540 flat angles C4'-P-C4' energy: -44.446 flat angles P-C4'-P energy: -25.446 tors. eta vs tors. theta energy: -32.695 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -892.963670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.963670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.341545 (E_RNA) where: Base-Base interactions energy: -634.995 where: short stacking energy: -255.981 Base-Backbone interact. energy: -1.327 local terms energy: -257.019866 where: bonds (distance) C4'-P energy: -44.926 bonds (distance) P-C4' energy: -47.629 flat angles C4'-P-C4' energy: -58.186 flat angles P-C4'-P energy: -38.569 tors. eta vs tors. theta energy: -67.711 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -882.318325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.318325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.149192 (E_RNA) where: Base-Base interactions energy: -615.034 where: short stacking energy: -258.551 Base-Backbone interact. energy: -1.556 local terms energy: -266.559775 where: bonds (distance) C4'-P energy: -48.463 bonds (distance) P-C4' energy: -52.888 flat angles C4'-P-C4' energy: -52.734 flat angles P-C4'-P energy: -40.605 tors. eta vs tors. theta energy: -71.869 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -831.808299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.808299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.155630 (E_RNA) where: Base-Base interactions energy: -596.925 where: short stacking energy: -233.027 Base-Backbone interact. energy: 0.111 local terms energy: -235.341831 where: bonds (distance) C4'-P energy: -41.993 bonds (distance) P-C4' energy: -50.017 flat angles C4'-P-C4' energy: -51.420 flat angles P-C4'-P energy: -28.870 tors. eta vs tors. theta energy: -63.041 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -829.639735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.639735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.885195 (E_RNA) where: Base-Base interactions energy: -587.179 where: short stacking energy: -236.876 Base-Backbone interact. energy: -1.918 local terms energy: -240.788575 where: bonds (distance) C4'-P energy: -44.783 bonds (distance) P-C4' energy: -46.540 flat angles C4'-P-C4' energy: -47.699 flat angles P-C4'-P energy: -38.124 tors. eta vs tors. theta energy: -63.643 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -772.574075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.574075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.418845 (E_RNA) where: Base-Base interactions energy: -541.552 where: short stacking energy: -222.418 Base-Backbone interact. energy: -1.059 local terms energy: -230.807809 where: bonds (distance) C4'-P energy: -52.033 bonds (distance) P-C4' energy: -44.609 flat angles C4'-P-C4' energy: -45.718 flat angles P-C4'-P energy: -32.446 tors. eta vs tors. theta energy: -56.002 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -759.821127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.821127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.985520 (E_RNA) where: Base-Base interactions energy: -547.280 where: short stacking energy: -204.889 Base-Backbone interact. energy: -2.906 local terms energy: -209.799236 where: bonds (distance) C4'-P energy: -44.493 bonds (distance) P-C4' energy: -47.950 flat angles C4'-P-C4' energy: -45.825 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -49.020 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -766.299439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.299439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.801458 (E_RNA) where: Base-Base interactions energy: -544.442 where: short stacking energy: -218.488 Base-Backbone interact. energy: -1.569 local terms energy: -220.790495 where: bonds (distance) C4'-P energy: -37.770 bonds (distance) P-C4' energy: -33.364 flat angles C4'-P-C4' energy: -49.238 flat angles P-C4'-P energy: -33.773 tors. eta vs tors. theta energy: -66.646 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -717.984492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.984492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.961723 (E_RNA) where: Base-Base interactions energy: -504.148 where: short stacking energy: -195.534 Base-Backbone interact. energy: -1.003 local terms energy: -213.810372 where: bonds (distance) C4'-P energy: -37.952 bonds (distance) P-C4' energy: -47.776 flat angles C4'-P-C4' energy: -46.705 flat angles P-C4'-P energy: -31.944 tors. eta vs tors. theta energy: -49.434 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -660.552013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.552013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.850012 (E_RNA) where: Base-Base interactions energy: -467.503 where: short stacking energy: -187.774 Base-Backbone interact. energy: -1.164 local terms energy: -193.183047 where: bonds (distance) C4'-P energy: -35.343 bonds (distance) P-C4' energy: -46.465 flat angles C4'-P-C4' energy: -39.257 flat angles P-C4'-P energy: -25.991 tors. eta vs tors. theta energy: -46.127 Dist. restrs. and SS energy: 1.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -631.062745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.062745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.278647 (E_RNA) where: Base-Base interactions energy: -455.554 where: short stacking energy: -180.551 Base-Backbone interact. energy: 1.635 local terms energy: -178.359398 where: bonds (distance) C4'-P energy: -27.022 bonds (distance) P-C4' energy: -43.011 flat angles C4'-P-C4' energy: -41.890 flat angles P-C4'-P energy: -26.947 tors. eta vs tors. theta energy: -39.489 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -889.085375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.085375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.603271 (E_RNA) where: Base-Base interactions energy: -629.816 where: short stacking energy: -254.003 Base-Backbone interact. energy: -1.143 local terms energy: -258.644063 where: bonds (distance) C4'-P energy: -47.861 bonds (distance) P-C4' energy: -44.606 flat angles C4'-P-C4' energy: -55.573 flat angles P-C4'-P energy: -42.771 tors. eta vs tors. theta energy: -67.832 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -890.730407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.730407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.532519 (E_RNA) where: Base-Base interactions energy: -635.263 where: short stacking energy: -250.740 Base-Backbone interact. energy: -2.986 local terms energy: -253.283491 where: bonds (distance) C4'-P energy: -48.426 bonds (distance) P-C4' energy: -48.971 flat angles C4'-P-C4' energy: -51.442 flat angles P-C4'-P energy: -40.469 tors. eta vs tors. theta energy: -63.976 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -833.343511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.343511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.392685 (E_RNA) where: Base-Base interactions energy: -594.176 where: short stacking energy: -237.405 Base-Backbone interact. energy: -1.004 local terms energy: -239.212863 where: bonds (distance) C4'-P energy: -43.418 bonds (distance) P-C4' energy: -43.107 flat angles C4'-P-C4' energy: -54.156 flat angles P-C4'-P energy: -38.535 tors. eta vs tors. theta energy: -59.997 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -805.464540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.464540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.551946 (E_RNA) where: Base-Base interactions energy: -575.015 where: short stacking energy: -223.949 Base-Backbone interact. energy: -0.964 local terms energy: -234.573599 where: bonds (distance) C4'-P energy: -51.658 bonds (distance) P-C4' energy: -41.887 flat angles C4'-P-C4' energy: -48.369 flat angles P-C4'-P energy: -33.997 tors. eta vs tors. theta energy: -58.663 Dist. restrs. and SS energy: 5.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -789.220460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.220460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.653927 (E_RNA) where: Base-Base interactions energy: -564.504 where: short stacking energy: -228.189 Base-Backbone interact. energy: 0.149 local terms energy: -225.298903 where: bonds (distance) C4'-P energy: -36.398 bonds (distance) P-C4' energy: -51.180 flat angles C4'-P-C4' energy: -52.257 flat angles P-C4'-P energy: -33.523 tors. eta vs tors. theta energy: -51.941 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -764.314689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.314689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.575413 (E_RNA) where: Base-Base interactions energy: -537.040 where: short stacking energy: -225.450 Base-Backbone interact. energy: -0.545 local terms energy: -227.990875 where: bonds (distance) C4'-P energy: -43.243 bonds (distance) P-C4' energy: -42.550 flat angles C4'-P-C4' energy: -53.465 flat angles P-C4'-P energy: -32.474 tors. eta vs tors. theta energy: -56.259 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -744.174589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.174589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.361323 (E_RNA) where: Base-Base interactions energy: -526.953 where: short stacking energy: -213.672 Base-Backbone interact. energy: -0.717 local terms energy: -216.691398 where: bonds (distance) C4'-P energy: -42.782 bonds (distance) P-C4' energy: -41.342 flat angles C4'-P-C4' energy: -45.186 flat angles P-C4'-P energy: -31.821 tors. eta vs tors. theta energy: -55.560 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -738.060219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.060219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.072506 (E_RNA) where: Base-Base interactions energy: -521.600 where: short stacking energy: -211.199 Base-Backbone interact. energy: -1.271 local terms energy: -217.201667 where: bonds (distance) C4'-P energy: -42.214 bonds (distance) P-C4' energy: -48.271 flat angles C4'-P-C4' energy: -43.441 flat angles P-C4'-P energy: -31.144 tors. eta vs tors. theta energy: -52.131 Dist. restrs. and SS energy: 2.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -675.553907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.553907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.919415 (E_RNA) where: Base-Base interactions energy: -491.352 where: short stacking energy: -193.188 Base-Backbone interact. energy: -0.923 local terms energy: -186.643865 where: bonds (distance) C4'-P energy: -34.383 bonds (distance) P-C4' energy: -41.878 flat angles C4'-P-C4' energy: -46.802 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -39.435 Dist. restrs. and SS energy: 3.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -706.898031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.898031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.192519 (E_RNA) where: Base-Base interactions energy: -521.631 where: short stacking energy: -201.258 Base-Backbone interact. energy: 0.377 local terms energy: -185.938707 where: bonds (distance) C4'-P energy: -33.191 bonds (distance) P-C4' energy: -35.523 flat angles C4'-P-C4' energy: -46.474 flat angles P-C4'-P energy: -27.201 tors. eta vs tors. theta energy: -43.550 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -891.457640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.457640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.588032 (E_RNA) where: Base-Base interactions energy: -628.214 where: short stacking energy: -269.708 Base-Backbone interact. energy: -1.823 local terms energy: -261.550762 where: bonds (distance) C4'-P energy: -48.032 bonds (distance) P-C4' energy: -47.787 flat angles C4'-P-C4' energy: -58.314 flat angles P-C4'-P energy: -36.770 tors. eta vs tors. theta energy: -70.648 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -875.415104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.415104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.635240 (E_RNA) where: Base-Base interactions energy: -636.970 where: short stacking energy: -252.630 Base-Backbone interact. energy: -0.750 local terms energy: -238.915944 where: bonds (distance) C4'-P energy: -43.588 bonds (distance) P-C4' energy: -48.983 flat angles C4'-P-C4' energy: -51.923 flat angles P-C4'-P energy: -32.148 tors. eta vs tors. theta energy: -62.274 Dist. restrs. and SS energy: 1.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -838.684365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.684365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.996632 (E_RNA) where: Base-Base interactions energy: -588.984 where: short stacking energy: -233.538 Base-Backbone interact. energy: 2.677 local terms energy: -252.689469 where: bonds (distance) C4'-P energy: -49.391 bonds (distance) P-C4' energy: -46.060 flat angles C4'-P-C4' energy: -52.114 flat angles P-C4'-P energy: -40.658 tors. eta vs tors. theta energy: -64.467 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -843.822723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.822723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.470907 (E_RNA) where: Base-Base interactions energy: -605.572 where: short stacking energy: -243.783 Base-Backbone interact. energy: 0.557 local terms energy: -242.455128 where: bonds (distance) C4'-P energy: -43.772 bonds (distance) P-C4' energy: -49.429 flat angles C4'-P-C4' energy: -54.340 flat angles P-C4'-P energy: -30.820 tors. eta vs tors. theta energy: -64.093 Dist. restrs. and SS energy: 3.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -790.398236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.398236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.344615 (E_RNA) where: Base-Base interactions energy: -548.905 where: short stacking energy: -228.372 Base-Backbone interact. energy: -1.532 local terms energy: -240.907208 where: bonds (distance) C4'-P energy: -44.425 bonds (distance) P-C4' energy: -51.259 flat angles C4'-P-C4' energy: -54.920 flat angles P-C4'-P energy: -30.188 tors. eta vs tors. theta energy: -60.115 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -777.247251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.247251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.165608 (E_RNA) where: Base-Base interactions energy: -556.678 where: short stacking energy: -240.848 Base-Backbone interact. energy: 1.073 local terms energy: -222.560699 where: bonds (distance) C4'-P energy: -34.193 bonds (distance) P-C4' energy: -45.676 flat angles C4'-P-C4' energy: -51.062 flat angles P-C4'-P energy: -28.468 tors. eta vs tors. theta energy: -63.162 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -747.700734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.700734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.438712 (E_RNA) where: Base-Base interactions energy: -528.437 where: short stacking energy: -215.381 Base-Backbone interact. energy: -0.951 local terms energy: -219.050761 where: bonds (distance) C4'-P energy: -42.093 bonds (distance) P-C4' energy: -38.963 flat angles C4'-P-C4' energy: -53.077 flat angles P-C4'-P energy: -36.755 tors. eta vs tors. theta energy: -48.162 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -768.369025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.369025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.058721 (E_RNA) where: Base-Base interactions energy: -568.947 where: short stacking energy: -231.472 Base-Backbone interact. energy: -2.387 local terms energy: -197.725486 where: bonds (distance) C4'-P energy: -42.485 bonds (distance) P-C4' energy: -29.446 flat angles C4'-P-C4' energy: -49.800 flat angles P-C4'-P energy: -24.430 tors. eta vs tors. theta energy: -51.564 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -659.057687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.057687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.294586 (E_RNA) where: Base-Base interactions energy: -482.425 where: short stacking energy: -178.309 Base-Backbone interact. energy: 0.999 local terms energy: -179.868091 where: bonds (distance) C4'-P energy: -33.635 bonds (distance) P-C4' energy: -42.322 flat angles C4'-P-C4' energy: -39.771 flat angles P-C4'-P energy: -25.616 tors. eta vs tors. theta energy: -38.524 Dist. restrs. and SS energy: 2.237 (S_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: 43 Temperature: 1.350000 Total energy: -653.771765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.771765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.207385 (E_RNA) where: Base-Base interactions energy: -482.119 where: short stacking energy: -192.741 Base-Backbone interact. energy: 0.604 local terms energy: -172.692868 where: bonds (distance) C4'-P energy: -35.817 bonds (distance) P-C4' energy: -34.521 flat angles C4'-P-C4' energy: -41.285 flat angles P-C4'-P energy: -26.679 tors. eta vs tors. theta energy: -34.391 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -889.431866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.431866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.141884 (E_RNA) where: Base-Base interactions energy: -631.816 where: short stacking energy: -272.936 Base-Backbone interact. energy: 0.935 local terms energy: -259.261312 where: bonds (distance) C4'-P energy: -43.295 bonds (distance) P-C4' energy: -54.328 flat angles C4'-P-C4' energy: -57.032 flat angles P-C4'-P energy: -35.545 tors. eta vs tors. theta energy: -69.060 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -881.163838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.163838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.997911 (E_RNA) where: Base-Base interactions energy: -630.199 where: short stacking energy: -251.243 Base-Backbone interact. energy: -1.225 local terms energy: -250.574091 where: bonds (distance) C4'-P energy: -47.518 bonds (distance) P-C4' energy: -44.100 flat angles C4'-P-C4' energy: -57.341 flat angles P-C4'-P energy: -37.467 tors. eta vs tors. theta energy: -64.148 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -812.677819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.677819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.303656 (E_RNA) where: Base-Base interactions energy: -566.024 where: short stacking energy: -228.408 Base-Backbone interact. energy: -1.354 local terms energy: -249.925786 where: bonds (distance) C4'-P energy: -45.399 bonds (distance) P-C4' energy: -48.415 flat angles C4'-P-C4' energy: -56.974 flat angles P-C4'-P energy: -36.405 tors. eta vs tors. theta energy: -62.732 Dist. restrs. and SS energy: 4.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -827.591879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.591879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.028023 (E_RNA) where: Base-Base interactions energy: -594.942 where: short stacking energy: -239.947 Base-Backbone interact. energy: 1.601 local terms energy: -234.687116 where: bonds (distance) C4'-P energy: -38.785 bonds (distance) P-C4' energy: -45.810 flat angles C4'-P-C4' energy: -53.485 flat angles P-C4'-P energy: -30.890 tors. eta vs tors. theta energy: -65.718 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -799.519422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.519422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.158264 (E_RNA) where: Base-Base interactions energy: -558.158 where: short stacking energy: -220.842 Base-Backbone interact. energy: -1.562 local terms energy: -240.438166 where: bonds (distance) C4'-P energy: -54.226 bonds (distance) P-C4' energy: -50.161 flat angles C4'-P-C4' energy: -50.927 flat angles P-C4'-P energy: -25.275 tors. eta vs tors. theta energy: -59.849 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -766.320766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.320766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.048023 (E_RNA) where: Base-Base interactions energy: -536.460 where: short stacking energy: -226.431 Base-Backbone interact. energy: 2.540 local terms energy: -233.127795 where: bonds (distance) C4'-P energy: -46.126 bonds (distance) P-C4' energy: -47.130 flat angles C4'-P-C4' energy: -48.544 flat angles P-C4'-P energy: -34.461 tors. eta vs tors. theta energy: -56.867 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -772.195568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.195568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.720786 (E_RNA) where: Base-Base interactions energy: -550.209 where: short stacking energy: -227.531 Base-Backbone interact. energy: 2.447 local terms energy: -225.959395 where: bonds (distance) C4'-P energy: -50.211 bonds (distance) P-C4' energy: -41.144 flat angles C4'-P-C4' energy: -50.692 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -63.428 Dist. restrs. and SS energy: 1.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -735.136686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.136686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.608723 (E_RNA) where: Base-Base interactions energy: -532.348 where: short stacking energy: -205.166 Base-Backbone interact. energy: 0.272 local terms energy: -203.532181 where: bonds (distance) C4'-P energy: -39.808 bonds (distance) P-C4' energy: -33.621 flat angles C4'-P-C4' energy: -45.162 flat angles P-C4'-P energy: -33.407 tors. eta vs tors. theta energy: -51.533 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -670.073987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.073987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.404790 (E_RNA) where: Base-Base interactions energy: -476.785 where: short stacking energy: -181.466 Base-Backbone interact. energy: -2.036 local terms energy: -192.584081 where: bonds (distance) C4'-P energy: -38.478 bonds (distance) P-C4' energy: -33.692 flat angles C4'-P-C4' energy: -43.560 flat angles P-C4'-P energy: -25.402 tors. eta vs tors. theta energy: -51.452 Dist. restrs. and SS energy: 1.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -652.898915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.898915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.902487 (E_RNA) where: Base-Base interactions energy: -458.614 where: short stacking energy: -174.611 Base-Backbone interact. energy: -0.037 local terms energy: -196.251665 where: bonds (distance) C4'-P energy: -44.649 bonds (distance) P-C4' energy: -36.166 flat angles C4'-P-C4' energy: -47.331 flat angles P-C4'-P energy: -26.152 tors. eta vs tors. theta energy: -41.953 Dist. restrs. and SS energy: 2.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -910.321736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.321736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.628977 (E_RNA) where: Base-Base interactions energy: -652.988 where: short stacking energy: -258.474 Base-Backbone interact. energy: -0.036 local terms energy: -258.605628 where: bonds (distance) C4'-P energy: -46.661 bonds (distance) P-C4' energy: -53.810 flat angles C4'-P-C4' energy: -59.069 flat angles P-C4'-P energy: -30.028 tors. eta vs tors. theta energy: -69.038 Dist. restrs. and SS energy: 1.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -872.681141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.681141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.850372 (E_RNA) where: Base-Base interactions energy: -630.899 where: short stacking energy: -255.662 Base-Backbone interact. energy: -5.118 local terms energy: -237.833975 where: bonds (distance) C4'-P energy: -45.942 bonds (distance) P-C4' energy: -43.106 flat angles C4'-P-C4' energy: -50.892 flat angles P-C4'-P energy: -31.582 tors. eta vs tors. theta energy: -66.313 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -846.389250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.389250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.377482 (E_RNA) where: Base-Base interactions energy: -618.709 where: short stacking energy: -245.489 Base-Backbone interact. energy: -0.199 local terms energy: -228.469026 where: bonds (distance) C4'-P energy: -42.876 bonds (distance) P-C4' energy: -38.241 flat angles C4'-P-C4' energy: -49.980 flat angles P-C4'-P energy: -30.389 tors. eta vs tors. theta energy: -66.984 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -824.377437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.377437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.640409 (E_RNA) where: Base-Base interactions energy: -592.232 where: short stacking energy: -241.238 Base-Backbone interact. energy: 1.064 local terms energy: -233.471896 where: bonds (distance) C4'-P energy: -51.326 bonds (distance) P-C4' energy: -40.517 flat angles C4'-P-C4' energy: -50.796 flat angles P-C4'-P energy: -29.418 tors. eta vs tors. theta energy: -61.414 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -766.961996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.961996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.678051 (E_RNA) where: Base-Base interactions energy: -536.093 where: short stacking energy: -204.143 Base-Backbone interact. energy: -1.880 local terms energy: -229.704701 where: bonds (distance) C4'-P energy: -45.365 bonds (distance) P-C4' energy: -54.914 flat angles C4'-P-C4' energy: -53.975 flat angles P-C4'-P energy: -29.997 tors. eta vs tors. theta energy: -45.454 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -793.052311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.052311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.113427 (E_RNA) where: Base-Base interactions energy: -555.530 where: short stacking energy: -232.414 Base-Backbone interact. energy: -1.456 local terms energy: -237.127037 where: bonds (distance) C4'-P energy: -46.501 bonds (distance) P-C4' energy: -38.348 flat angles C4'-P-C4' energy: -51.076 flat angles P-C4'-P energy: -36.368 tors. eta vs tors. theta energy: -64.834 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -757.627322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.627322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.550708 (E_RNA) where: Base-Base interactions energy: -540.934 where: short stacking energy: -215.469 Base-Backbone interact. energy: 1.447 local terms energy: -219.064128 where: bonds (distance) C4'-P energy: -40.304 bonds (distance) P-C4' energy: -46.385 flat angles C4'-P-C4' energy: -41.666 flat angles P-C4'-P energy: -36.679 tors. eta vs tors. theta energy: -54.030 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -719.553302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.553302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.879041 (E_RNA) where: Base-Base interactions energy: -522.946 where: short stacking energy: -215.145 Base-Backbone interact. energy: -0.241 local terms energy: -196.692095 where: bonds (distance) C4'-P energy: -24.209 bonds (distance) P-C4' energy: -37.797 flat angles C4'-P-C4' energy: -46.135 flat angles P-C4'-P energy: -30.921 tors. eta vs tors. theta energy: -57.631 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -671.760048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.760048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.230354 (E_RNA) where: Base-Base interactions energy: -464.856 where: short stacking energy: -191.490 Base-Backbone interact. energy: -0.784 local terms energy: -207.590185 where: bonds (distance) C4'-P energy: -45.537 bonds (distance) P-C4' energy: -42.707 flat angles C4'-P-C4' energy: -47.558 flat angles P-C4'-P energy: -30.402 tors. eta vs tors. theta energy: -41.386 Dist. restrs. and SS energy: 1.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -664.546420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.546420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.417401 (E_RNA) where: Base-Base interactions energy: -473.633 where: short stacking energy: -194.438 Base-Backbone interact. energy: -1.035 local terms energy: -193.749008 where: bonds (distance) C4'-P energy: -40.340 bonds (distance) P-C4' energy: -38.655 flat angles C4'-P-C4' energy: -45.931 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -43.696 Dist. restrs. and SS energy: 3.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -921.451850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.451850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.243471 (E_RNA) where: Base-Base interactions energy: -660.842 where: short stacking energy: -269.932 Base-Backbone interact. energy: 0.087 local terms energy: -261.488321 where: bonds (distance) C4'-P energy: -45.102 bonds (distance) P-C4' energy: -44.212 flat angles C4'-P-C4' energy: -57.758 flat angles P-C4'-P energy: -42.623 tors. eta vs tors. theta energy: -71.792 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -886.278882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.278882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.380726 (E_RNA) where: Base-Base interactions energy: -621.340 where: short stacking energy: -261.956 Base-Backbone interact. energy: -5.263 local terms energy: -260.777323 where: bonds (distance) C4'-P energy: -46.341 bonds (distance) P-C4' energy: -57.752 flat angles C4'-P-C4' energy: -51.280 flat angles P-C4'-P energy: -37.390 tors. eta vs tors. theta energy: -68.013 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -859.838284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.838284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.547530 (E_RNA) where: Base-Base interactions energy: -614.082 where: short stacking energy: -249.240 Base-Backbone interact. energy: -0.475 local terms energy: -247.990998 where: bonds (distance) C4'-P energy: -44.548 bonds (distance) P-C4' energy: -48.878 flat angles C4'-P-C4' energy: -56.955 flat angles P-C4'-P energy: -32.208 tors. eta vs tors. theta energy: -65.403 Dist. restrs. and SS energy: 2.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -823.769652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.769652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.165016 (E_RNA) where: Base-Base interactions energy: -587.974 where: short stacking energy: -215.931 Base-Backbone interact. energy: -0.364 local terms energy: -235.826360 where: bonds (distance) C4'-P energy: -49.144 bonds (distance) P-C4' energy: -45.146 flat angles C4'-P-C4' energy: -46.939 flat angles P-C4'-P energy: -31.799 tors. eta vs tors. theta energy: -62.799 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -788.994653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.994653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.834193 (E_RNA) where: Base-Base interactions energy: -549.388 where: short stacking energy: -235.697 Base-Backbone interact. energy: -2.034 local terms energy: -238.412451 where: bonds (distance) C4'-P energy: -39.074 bonds (distance) P-C4' energy: -48.901 flat angles C4'-P-C4' energy: -50.037 flat angles P-C4'-P energy: -36.676 tors. eta vs tors. theta energy: -63.724 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -740.221257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.221257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.164423 (E_RNA) where: Base-Base interactions energy: -536.988 where: short stacking energy: -216.815 Base-Backbone interact. energy: -1.808 local terms energy: -203.369309 where: bonds (distance) C4'-P energy: -46.017 bonds (distance) P-C4' energy: -38.872 flat angles C4'-P-C4' energy: -43.165 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -52.856 Dist. restrs. and SS energy: 1.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -744.479683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.479683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.357865 (E_RNA) where: Base-Base interactions energy: -534.069 where: short stacking energy: -204.185 Base-Backbone interact. energy: -0.816 local terms energy: -210.472573 where: bonds (distance) C4'-P energy: -46.968 bonds (distance) P-C4' energy: -42.404 flat angles C4'-P-C4' energy: -42.771 flat angles P-C4'-P energy: -31.264 tors. eta vs tors. theta energy: -47.066 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -726.188658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.188658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.730846 (E_RNA) where: Base-Base interactions energy: -529.858 where: short stacking energy: -219.498 Base-Backbone interact. energy: -2.612 local terms energy: -194.260626 where: bonds (distance) C4'-P energy: -42.047 bonds (distance) P-C4' energy: -35.783 flat angles C4'-P-C4' energy: -42.210 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -52.524 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -658.831325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.831325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.574134 (E_RNA) where: Base-Base interactions energy: -475.484 where: short stacking energy: -194.306 Base-Backbone interact. energy: -0.048 local terms energy: -186.042365 where: bonds (distance) C4'-P energy: -46.848 bonds (distance) P-C4' energy: -44.732 flat angles C4'-P-C4' energy: -45.794 flat angles P-C4'-P energy: -12.997 tors. eta vs tors. theta energy: -35.671 Dist. restrs. and SS energy: 2.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -670.225840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.225840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.990728 (E_RNA) where: Base-Base interactions energy: -487.354 where: short stacking energy: -192.465 Base-Backbone interact. energy: 0.546 local terms energy: -184.183351 where: bonds (distance) C4'-P energy: -37.193 bonds (distance) P-C4' energy: -31.500 flat angles C4'-P-C4' energy: -35.399 flat angles P-C4'-P energy: -29.261 tors. eta vs tors. theta energy: -50.830 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -904.335894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.335894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.487767 (E_RNA) where: Base-Base interactions energy: -637.051 where: short stacking energy: -270.225 Base-Backbone interact. energy: 2.180 local terms energy: -270.617531 where: bonds (distance) C4'-P energy: -49.319 bonds (distance) P-C4' energy: -51.986 flat angles C4'-P-C4' energy: -58.062 flat angles P-C4'-P energy: -40.340 tors. eta vs tors. theta energy: -70.910 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -866.595121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.595121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.922674 (E_RNA) where: Base-Base interactions energy: -620.696 where: short stacking energy: -251.282 Base-Backbone interact. energy: -2.420 local terms energy: -244.806761 where: bonds (distance) C4'-P energy: -42.917 bonds (distance) P-C4' energy: -52.854 flat angles C4'-P-C4' energy: -50.636 flat angles P-C4'-P energy: -29.311 tors. eta vs tors. theta energy: -69.089 Dist. restrs. and SS energy: 1.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -851.911972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.911972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.307382 (E_RNA) where: Base-Base interactions energy: -608.362 where: short stacking energy: -235.179 Base-Backbone interact. energy: 0.807 local terms energy: -246.752648 where: bonds (distance) C4'-P energy: -50.365 bonds (distance) P-C4' energy: -51.724 flat angles C4'-P-C4' energy: -54.767 flat angles P-C4'-P energy: -30.197 tors. eta vs tors. theta energy: -59.701 Dist. restrs. and SS energy: 2.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -829.366288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.366288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.991641 (E_RNA) where: Base-Base interactions energy: -584.500 where: short stacking energy: -241.890 Base-Backbone interact. energy: -1.117 local terms energy: -245.374309 where: bonds (distance) C4'-P energy: -46.008 bonds (distance) P-C4' energy: -45.002 flat angles C4'-P-C4' energy: -56.051 flat angles P-C4'-P energy: -35.825 tors. eta vs tors. theta energy: -62.488 Dist. restrs. and SS energy: 1.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -818.313608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.313608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.706984 (E_RNA) where: Base-Base interactions energy: -579.907 where: short stacking energy: -227.249 Base-Backbone interact. energy: -1.192 local terms energy: -237.607521 where: bonds (distance) C4'-P energy: -42.582 bonds (distance) P-C4' energy: -46.802 flat angles C4'-P-C4' energy: -47.870 flat angles P-C4'-P energy: -35.630 tors. eta vs tors. theta energy: -64.724 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -776.694848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.694848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.380970 (E_RNA) where: Base-Base interactions energy: -548.923 where: short stacking energy: -242.155 Base-Backbone interact. energy: -0.463 local terms energy: -227.995227 where: bonds (distance) C4'-P energy: -39.525 bonds (distance) P-C4' energy: -51.007 flat angles C4'-P-C4' energy: -49.491 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -63.977 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -727.410408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.410408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.757526 (E_RNA) where: Base-Base interactions energy: -520.532 where: short stacking energy: -215.353 Base-Backbone interact. energy: 2.191 local terms energy: -209.417223 where: bonds (distance) C4'-P energy: -38.917 bonds (distance) P-C4' energy: -46.905 flat angles C4'-P-C4' energy: -46.372 flat angles P-C4'-P energy: -31.444 tors. eta vs tors. theta energy: -45.779 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -731.512856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.512856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.296462 (E_RNA) where: Base-Base interactions energy: -538.825 where: short stacking energy: -223.938 Base-Backbone interact. energy: -0.577 local terms energy: -193.895053 where: bonds (distance) C4'-P energy: -42.883 bonds (distance) P-C4' energy: -42.258 flat angles C4'-P-C4' energy: -40.456 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -49.152 Dist. restrs. and SS energy: 1.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -678.034320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.034320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.273993 (E_RNA) where: Base-Base interactions energy: -477.403 where: short stacking energy: -210.282 Base-Backbone interact. energy: -1.357 local terms energy: -202.514115 where: bonds (distance) C4'-P energy: -43.866 bonds (distance) P-C4' energy: -41.088 flat angles C4'-P-C4' energy: -46.197 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -51.119 Dist. restrs. and SS energy: 3.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -670.316220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.316220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.286819 (E_RNA) where: Base-Base interactions energy: -476.729 where: short stacking energy: -182.233 Base-Backbone interact. energy: -1.281 local terms energy: -193.277229 where: bonds (distance) C4'-P energy: -40.042 bonds (distance) P-C4' energy: -41.654 flat angles C4'-P-C4' energy: -40.029 flat angles P-C4'-P energy: -33.305 tors. eta vs tors. theta energy: -38.247 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -904.452237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.452237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.910636 (E_RNA) where: Base-Base interactions energy: -652.043 where: short stacking energy: -259.282 Base-Backbone interact. energy: -0.817 local terms energy: -253.051091 where: bonds (distance) C4'-P energy: -44.143 bonds (distance) P-C4' energy: -56.501 flat angles C4'-P-C4' energy: -51.005 flat angles P-C4'-P energy: -38.433 tors. eta vs tors. theta energy: -62.968 Dist. restrs. and SS energy: 1.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -878.054483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.054483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.707527 (E_RNA) where: Base-Base interactions energy: -623.053 where: short stacking energy: -257.454 Base-Backbone interact. energy: -2.042 local terms energy: -254.612379 where: bonds (distance) C4'-P energy: -48.436 bonds (distance) P-C4' energy: -48.794 flat angles C4'-P-C4' energy: -56.742 flat angles P-C4'-P energy: -30.770 tors. eta vs tors. theta energy: -69.871 Dist. restrs. and SS energy: 1.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -837.117503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.117503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.523398 (E_RNA) where: Base-Base interactions energy: -611.987 where: short stacking energy: -246.698 Base-Backbone interact. energy: 1.545 local terms energy: -227.081097 where: bonds (distance) C4'-P energy: -46.910 bonds (distance) P-C4' energy: -43.369 flat angles C4'-P-C4' energy: -50.062 flat angles P-C4'-P energy: -27.541 tors. eta vs tors. theta energy: -59.199 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -837.979025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.979025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.054624 (E_RNA) where: Base-Base interactions energy: -592.291 where: short stacking energy: -238.904 Base-Backbone interact. energy: -0.638 local terms energy: -246.125505 where: bonds (distance) C4'-P energy: -50.639 bonds (distance) P-C4' energy: -43.772 flat angles C4'-P-C4' energy: -48.185 flat angles P-C4'-P energy: -36.670 tors. eta vs tors. theta energy: -66.859 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -797.732509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.732509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.018971 (E_RNA) where: Base-Base interactions energy: -568.862 where: short stacking energy: -231.720 Base-Backbone interact. energy: -0.936 local terms energy: -230.220516 where: bonds (distance) C4'-P energy: -44.420 bonds (distance) P-C4' energy: -46.908 flat angles C4'-P-C4' energy: -50.615 flat angles P-C4'-P energy: -33.385 tors. eta vs tors. theta energy: -54.893 Dist. restrs. and SS energy: 2.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -776.057637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.057637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.172999 (E_RNA) where: Base-Base interactions energy: -542.846 where: short stacking energy: -229.029 Base-Backbone interact. energy: -0.626 local terms energy: -233.701031 where: bonds (distance) C4'-P energy: -45.708 bonds (distance) P-C4' energy: -47.863 flat angles C4'-P-C4' energy: -48.363 flat angles P-C4'-P energy: -31.106 tors. eta vs tors. theta energy: -60.661 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -745.233505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.233505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.620338 (E_RNA) where: Base-Base interactions energy: -520.282 where: short stacking energy: -220.871 Base-Backbone interact. energy: -0.447 local terms energy: -224.891609 where: bonds (distance) C4'-P energy: -39.979 bonds (distance) P-C4' energy: -50.637 flat angles C4'-P-C4' energy: -47.293 flat angles P-C4'-P energy: -33.325 tors. eta vs tors. theta energy: -53.657 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -717.010851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.010851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.885131 (E_RNA) where: Base-Base interactions energy: -507.621 where: short stacking energy: -201.177 Base-Backbone interact. energy: -1.250 local terms energy: -209.013676 where: bonds (distance) C4'-P energy: -43.714 bonds (distance) P-C4' energy: -38.453 flat angles C4'-P-C4' energy: -48.273 flat angles P-C4'-P energy: -26.483 tors. eta vs tors. theta energy: -52.090 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -684.695221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.695221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.023870 (E_RNA) where: Base-Base interactions energy: -480.693 where: short stacking energy: -206.509 Base-Backbone interact. energy: -0.814 local terms energy: -206.517040 where: bonds (distance) C4'-P energy: -31.778 bonds (distance) P-C4' energy: -44.650 flat angles C4'-P-C4' energy: -47.518 flat angles P-C4'-P energy: -28.946 tors. eta vs tors. theta energy: -53.624 Dist. restrs. and SS energy: 3.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -645.014663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.014663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.935329 (E_RNA) where: Base-Base interactions energy: -462.903 where: short stacking energy: -173.894 Base-Backbone interact. energy: -1.585 local terms energy: -181.447383 where: bonds (distance) C4'-P energy: -28.722 bonds (distance) P-C4' energy: -49.617 flat angles C4'-P-C4' energy: -39.427 flat angles P-C4'-P energy: -27.692 tors. eta vs tors. theta energy: -35.989 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -884.844505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.844505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.358036 (E_RNA) where: Base-Base interactions energy: -628.593 where: short stacking energy: -240.799 Base-Backbone interact. energy: -0.748 local terms energy: -256.017315 where: bonds (distance) C4'-P energy: -49.448 bonds (distance) P-C4' energy: -53.580 flat angles C4'-P-C4' energy: -57.193 flat angles P-C4'-P energy: -31.542 tors. eta vs tors. theta energy: -64.255 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -875.937001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.937001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.458268 (E_RNA) where: Base-Base interactions energy: -630.348 where: short stacking energy: -274.213 Base-Backbone interact. energy: 0.156 local terms energy: -247.266062 where: bonds (distance) C4'-P energy: -34.446 bonds (distance) P-C4' energy: -47.020 flat angles C4'-P-C4' energy: -52.855 flat angles P-C4'-P energy: -39.251 tors. eta vs tors. theta energy: -73.693 Dist. restrs. and SS energy: 1.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -850.517774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.517774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.289308 (E_RNA) where: Base-Base interactions energy: -610.452 where: short stacking energy: -246.756 Base-Backbone interact. energy: 11.579 local terms energy: -252.416438 where: bonds (distance) C4'-P energy: -49.120 bonds (distance) P-C4' energy: -47.438 flat angles C4'-P-C4' energy: -55.535 flat angles P-C4'-P energy: -34.160 tors. eta vs tors. theta energy: -66.165 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -830.242115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.242115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.669620 (E_RNA) where: Base-Base interactions energy: -583.424 where: short stacking energy: -240.274 Base-Backbone interact. energy: -0.381 local terms energy: -247.864421 where: bonds (distance) C4'-P energy: -53.313 bonds (distance) P-C4' energy: -46.538 flat angles C4'-P-C4' energy: -50.175 flat angles P-C4'-P energy: -35.558 tors. eta vs tors. theta energy: -62.281 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -788.829568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.829568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.682732 (E_RNA) where: Base-Base interactions energy: -563.457 where: short stacking energy: -225.946 Base-Backbone interact. energy: -0.306 local terms energy: -225.919722 where: bonds (distance) C4'-P energy: -41.981 bonds (distance) P-C4' energy: -43.176 flat angles C4'-P-C4' energy: -48.166 flat angles P-C4'-P energy: -36.586 tors. eta vs tors. theta energy: -56.010 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -784.633864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.633864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.652740 (E_RNA) where: Base-Base interactions energy: -584.904 where: short stacking energy: -224.725 Base-Backbone interact. energy: -0.638 local terms energy: -201.110824 where: bonds (distance) C4'-P energy: -34.894 bonds (distance) P-C4' energy: -41.689 flat angles C4'-P-C4' energy: -44.181 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -58.403 Dist. restrs. and SS energy: 2.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -749.378090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.378090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.916681 (E_RNA) where: Base-Base interactions energy: -534.638 where: short stacking energy: -231.298 Base-Backbone interact. energy: -0.366 local terms energy: -215.913173 where: bonds (distance) C4'-P energy: -39.990 bonds (distance) P-C4' energy: -47.193 flat angles C4'-P-C4' energy: -49.620 flat angles P-C4'-P energy: -27.556 tors. eta vs tors. theta energy: -51.554 Dist. restrs. and SS energy: 1.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -712.639620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.639620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.995964 (E_RNA) where: Base-Base interactions energy: -512.842 where: short stacking energy: -196.439 Base-Backbone interact. energy: -1.147 local terms energy: -199.006767 where: bonds (distance) C4'-P energy: -25.909 bonds (distance) P-C4' energy: -42.307 flat angles C4'-P-C4' energy: -48.666 flat angles P-C4'-P energy: -36.364 tors. eta vs tors. theta energy: -45.761 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -690.929835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.929835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.346050 (E_RNA) where: Base-Base interactions energy: -502.150 where: short stacking energy: -208.885 Base-Backbone interact. energy: 1.838 local terms energy: -195.033899 where: bonds (distance) C4'-P energy: -38.334 bonds (distance) P-C4' energy: -33.919 flat angles C4'-P-C4' energy: -40.252 flat angles P-C4'-P energy: -36.873 tors. eta vs tors. theta energy: -45.655 Dist. restrs. and SS energy: 4.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -676.127091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.127091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.841330 (E_RNA) where: Base-Base interactions energy: -498.277 where: short stacking energy: -198.584 Base-Backbone interact. energy: 1.455 local terms energy: -181.019258 where: bonds (distance) C4'-P energy: -31.956 bonds (distance) P-C4' energy: -39.966 flat angles C4'-P-C4' energy: -49.779 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -40.440 Dist. restrs. and SS energy: 1.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -908.822146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.822146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.475578 (E_RNA) where: Base-Base interactions energy: -625.886 where: short stacking energy: -270.135 Base-Backbone interact. energy: -0.946 local terms energy: -282.643122 where: bonds (distance) C4'-P energy: -56.235 bonds (distance) P-C4' energy: -45.721 flat angles C4'-P-C4' energy: -58.830 flat angles P-C4'-P energy: -43.541 tors. eta vs tors. theta energy: -78.317 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -880.568915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.568915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.733411 (E_RNA) where: Base-Base interactions energy: -625.198 where: short stacking energy: -254.274 Base-Backbone interact. energy: -0.657 local terms energy: -254.879002 where: bonds (distance) C4'-P energy: -46.438 bonds (distance) P-C4' energy: -52.626 flat angles C4'-P-C4' energy: -48.493 flat angles P-C4'-P energy: -39.826 tors. eta vs tors. theta energy: -67.496 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -838.504421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.504421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.728909 (E_RNA) where: Base-Base interactions energy: -599.568 where: short stacking energy: -253.181 Base-Backbone interact. energy: -2.817 local terms energy: -238.343876 where: bonds (distance) C4'-P energy: -43.278 bonds (distance) P-C4' energy: -42.668 flat angles C4'-P-C4' energy: -52.357 flat angles P-C4'-P energy: -33.980 tors. eta vs tors. theta energy: -66.061 Dist. restrs. and SS energy: 2.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -852.953521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.953521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.809087 (E_RNA) where: Base-Base interactions energy: -600.951 where: short stacking energy: -242.462 Base-Backbone interact. energy: 2.431 local terms energy: -255.288969 where: bonds (distance) C4'-P energy: -45.920 bonds (distance) P-C4' energy: -50.481 flat angles C4'-P-C4' energy: -53.558 flat angles P-C4'-P energy: -40.932 tors. eta vs tors. theta energy: -64.399 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -816.307639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.307639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.182730 (E_RNA) where: Base-Base interactions energy: -576.232 where: short stacking energy: -233.427 Base-Backbone interact. energy: -0.751 local terms energy: -240.199552 where: bonds (distance) C4'-P energy: -42.084 bonds (distance) P-C4' energy: -44.175 flat angles C4'-P-C4' energy: -56.642 flat angles P-C4'-P energy: -32.182 tors. eta vs tors. theta energy: -65.118 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -792.070444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.070444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.362405 (E_RNA) where: Base-Base interactions energy: -555.807 where: short stacking energy: -227.438 Base-Backbone interact. energy: -0.710 local terms energy: -236.845026 where: bonds (distance) C4'-P energy: -47.051 bonds (distance) P-C4' energy: -39.089 flat angles C4'-P-C4' energy: -53.780 flat angles P-C4'-P energy: -32.113 tors. eta vs tors. theta energy: -64.812 Dist. restrs. and SS energy: 1.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -752.461189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.461189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.932263 (E_RNA) where: Base-Base interactions energy: -567.571 where: short stacking energy: -213.246 Base-Backbone interact. energy: 6.713 local terms energy: -192.073717 where: bonds (distance) C4'-P energy: -45.824 bonds (distance) P-C4' energy: -35.271 flat angles C4'-P-C4' energy: -43.725 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: -47.945 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -751.812718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.812718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.971869 (E_RNA) where: Base-Base interactions energy: -541.087 where: short stacking energy: -213.764 Base-Backbone interact. energy: -0.358 local terms energy: -211.526912 where: bonds (distance) C4'-P energy: -35.768 bonds (distance) P-C4' energy: -47.657 flat angles C4'-P-C4' energy: -49.468 flat angles P-C4'-P energy: -27.671 tors. eta vs tors. theta energy: -50.963 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -700.295108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.295108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.004594 (E_RNA) where: Base-Base interactions energy: -499.387 where: short stacking energy: -199.754 Base-Backbone interact. energy: -0.967 local terms energy: -200.650408 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -44.744 flat angles C4'-P-C4' energy: -52.759 flat angles P-C4'-P energy: -31.558 tors. eta vs tors. theta energy: -43.826 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -709.969880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.969880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.692557 (E_RNA) where: Base-Base interactions energy: -501.508 where: short stacking energy: -205.917 Base-Backbone interact. energy: 0.973 local terms energy: -211.157601 where: bonds (distance) C4'-P energy: -40.533 bonds (distance) P-C4' energy: -35.495 flat angles C4'-P-C4' energy: -54.488 flat angles P-C4'-P energy: -29.012 tors. eta vs tors. theta energy: -51.629 Dist. restrs. and SS energy: 1.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -901.167854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.167854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.541039 (E_RNA) where: Base-Base interactions energy: -631.869 where: short stacking energy: -271.691 Base-Backbone interact. energy: -1.281 local terms energy: -269.391127 where: bonds (distance) C4'-P energy: -57.812 bonds (distance) P-C4' energy: -45.878 flat angles C4'-P-C4' energy: -53.879 flat angles P-C4'-P energy: -37.243 tors. eta vs tors. theta energy: -74.579 Dist. restrs. and SS energy: 1.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -879.385802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.385802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.550682 (E_RNA) where: Base-Base interactions energy: -631.380 where: short stacking energy: -270.040 Base-Backbone interact. energy: -0.963 local terms energy: -248.208071 where: bonds (distance) C4'-P energy: -42.134 bonds (distance) P-C4' energy: -41.821 flat angles C4'-P-C4' energy: -56.825 flat angles P-C4'-P energy: -34.243 tors. eta vs tors. theta energy: -73.186 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -851.758724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.758724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.883810 (E_RNA) where: Base-Base interactions energy: -613.376 where: short stacking energy: -245.144 Base-Backbone interact. energy: -1.414 local terms energy: -237.094342 where: bonds (distance) C4'-P energy: -41.270 bonds (distance) P-C4' energy: -47.127 flat angles C4'-P-C4' energy: -51.601 flat angles P-C4'-P energy: -37.936 tors. eta vs tors. theta energy: -59.161 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -842.010468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.010468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.127866 (E_RNA) where: Base-Base interactions energy: -591.221 where: short stacking energy: -248.728 Base-Backbone interact. energy: 2.781 local terms energy: -254.688003 where: bonds (distance) C4'-P energy: -45.439 bonds (distance) P-C4' energy: -43.453 flat angles C4'-P-C4' energy: -56.521 flat angles P-C4'-P energy: -35.844 tors. eta vs tors. theta energy: -73.430 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -819.952119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.952119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.628644 (E_RNA) where: Base-Base interactions energy: -591.784 where: short stacking energy: -250.157 Base-Backbone interact. energy: 1.863 local terms energy: -232.707743 where: bonds (distance) C4'-P energy: -31.927 bonds (distance) P-C4' energy: -47.580 flat angles C4'-P-C4' energy: -53.382 flat angles P-C4'-P energy: -32.924 tors. eta vs tors. theta energy: -66.896 Dist. restrs. and SS energy: 2.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -782.956760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.956760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.234294 (E_RNA) where: Base-Base interactions energy: -560.575 where: short stacking energy: -235.859 Base-Backbone interact. energy: 0.673 local terms energy: -223.332009 where: bonds (distance) C4'-P energy: -36.324 bonds (distance) P-C4' energy: -40.243 flat angles C4'-P-C4' energy: -53.234 flat angles P-C4'-P energy: -37.493 tors. eta vs tors. theta energy: -56.038 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -780.549360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.549360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.744344 (E_RNA) where: Base-Base interactions energy: -565.015 where: short stacking energy: -227.813 Base-Backbone interact. energy: -0.391 local terms energy: -216.338116 where: bonds (distance) C4'-P energy: -34.344 bonds (distance) P-C4' energy: -48.455 flat angles C4'-P-C4' energy: -47.152 flat angles P-C4'-P energy: -29.191 tors. eta vs tors. theta energy: -57.195 Dist. restrs. and SS energy: 1.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -716.698123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.698123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.597557 (E_RNA) where: Base-Base interactions energy: -506.051 where: short stacking energy: -213.302 Base-Backbone interact. energy: 0.556 local terms energy: -212.101907 where: bonds (distance) C4'-P energy: -34.962 bonds (distance) P-C4' energy: -49.242 flat angles C4'-P-C4' energy: -45.371 flat angles P-C4'-P energy: -32.334 tors. eta vs tors. theta energy: -50.194 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -673.389680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.389680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.976875 (E_RNA) where: Base-Base interactions energy: -476.462 where: short stacking energy: -199.336 Base-Backbone interact. energy: -1.541 local terms energy: -196.974300 where: bonds (distance) C4'-P energy: -36.046 bonds (distance) P-C4' energy: -49.691 flat angles C4'-P-C4' energy: -34.274 flat angles P-C4'-P energy: -35.971 tors. eta vs tors. theta energy: -40.992 Dist. restrs. and SS energy: 1.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -662.614764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.614764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.337493 (E_RNA) where: Base-Base interactions energy: -479.958 where: short stacking energy: -192.838 Base-Backbone interact. energy: -2.048 local terms energy: -182.332231 where: bonds (distance) C4'-P energy: -38.133 bonds (distance) P-C4' energy: -35.335 flat angles C4'-P-C4' energy: -35.581 flat angles P-C4'-P energy: -26.131 tors. eta vs tors. theta energy: -47.153 Dist. restrs. and SS energy: 1.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -881.661837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.661837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.946534 (E_RNA) where: Base-Base interactions energy: -630.067 where: short stacking energy: -251.921 Base-Backbone interact. energy: -0.285 local terms energy: -252.594629 where: bonds (distance) C4'-P energy: -46.694 bonds (distance) P-C4' energy: -47.678 flat angles C4'-P-C4' energy: -54.937 flat angles P-C4'-P energy: -38.141 tors. eta vs tors. theta energy: -65.144 Dist. restrs. and SS energy: 1.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -879.456982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.456982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.122713 (E_RNA) where: Base-Base interactions energy: -627.389 where: short stacking energy: -260.885 Base-Backbone interact. energy: -1.237 local terms energy: -251.497161 where: bonds (distance) C4'-P energy: -44.557 bonds (distance) P-C4' energy: -48.101 flat angles C4'-P-C4' energy: -54.557 flat angles P-C4'-P energy: -38.385 tors. eta vs tors. theta energy: -65.898 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -864.356062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.356062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.623925 (E_RNA) where: Base-Base interactions energy: -617.468 where: short stacking energy: -264.644 Base-Backbone interact. energy: 1.317 local terms energy: -250.473201 where: bonds (distance) C4'-P energy: -40.697 bonds (distance) P-C4' energy: -47.120 flat angles C4'-P-C4' energy: -51.311 flat angles P-C4'-P energy: -34.968 tors. eta vs tors. theta energy: -76.377 Dist. restrs. and SS energy: 2.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -816.586018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.586018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.302380 (E_RNA) where: Base-Base interactions energy: -585.987 where: short stacking energy: -241.977 Base-Backbone interact. energy: -0.989 local terms energy: -230.326730 where: bonds (distance) C4'-P energy: -41.158 bonds (distance) P-C4' energy: -46.223 flat angles C4'-P-C4' energy: -47.339 flat angles P-C4'-P energy: -29.747 tors. eta vs tors. theta energy: -65.860 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -778.369827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.369827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.983363 (E_RNA) where: Base-Base interactions energy: -536.925 where: short stacking energy: -227.810 Base-Backbone interact. energy: -0.315 local terms energy: -241.742714 where: bonds (distance) C4'-P energy: -54.527 bonds (distance) P-C4' energy: -43.137 flat angles C4'-P-C4' energy: -53.248 flat angles P-C4'-P energy: -38.916 tors. eta vs tors. theta energy: -51.915 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -792.311026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.311026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.806306 (E_RNA) where: Base-Base interactions energy: -570.644 where: short stacking energy: -243.238 Base-Backbone interact. energy: 0.112 local terms energy: -224.273753 where: bonds (distance) C4'-P energy: -41.810 bonds (distance) P-C4' energy: -41.066 flat angles C4'-P-C4' energy: -46.676 flat angles P-C4'-P energy: -30.806 tors. eta vs tors. theta energy: -63.916 Dist. restrs. and SS energy: 2.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -765.105946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.105946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.677202 (E_RNA) where: Base-Base interactions energy: -565.560 where: short stacking energy: -228.070 Base-Backbone interact. energy: -0.710 local terms energy: -200.407537 where: bonds (distance) C4'-P energy: -41.300 bonds (distance) P-C4' energy: -38.838 flat angles C4'-P-C4' energy: -44.361 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -54.648 Dist. restrs. and SS energy: 1.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -694.584482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.584482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.515790 (E_RNA) where: Base-Base interactions energy: -498.408 where: short stacking energy: -206.283 Base-Backbone interact. energy: -1.694 local terms energy: -199.413769 where: bonds (distance) C4'-P energy: -38.995 bonds (distance) P-C4' energy: -41.358 flat angles C4'-P-C4' energy: -47.206 flat angles P-C4'-P energy: -27.577 tors. eta vs tors. theta energy: -44.278 Dist. restrs. and SS energy: 4.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -722.969326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.969326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.201461 (E_RNA) where: Base-Base interactions energy: -530.327 where: short stacking energy: -206.173 Base-Backbone interact. energy: -0.244 local terms energy: -193.630374 where: bonds (distance) C4'-P energy: -41.125 bonds (distance) P-C4' energy: -33.999 flat angles C4'-P-C4' energy: -43.200 flat angles P-C4'-P energy: -25.986 tors. eta vs tors. theta energy: -49.319 Dist. restrs. and SS energy: 1.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -656.726668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.726668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.277179 (E_RNA) where: Base-Base interactions energy: -468.243 where: short stacking energy: -192.766 Base-Backbone interact. energy: 1.338 local terms energy: -191.372185 where: bonds (distance) C4'-P energy: -37.605 bonds (distance) P-C4' energy: -35.496 flat angles C4'-P-C4' energy: -42.620 flat angles P-C4'-P energy: -28.979 tors. eta vs tors. theta energy: -46.672 Dist. restrs. and SS energy: 1.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -887.531001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.531001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.569251 (E_RNA) where: Base-Base interactions energy: -637.465 where: short stacking energy: -253.992 Base-Backbone interact. energy: -1.696 local terms energy: -250.407631 where: bonds (distance) C4'-P energy: -38.184 bonds (distance) P-C4' energy: -52.155 flat angles C4'-P-C4' energy: -56.276 flat angles P-C4'-P energy: -36.979 tors. eta vs tors. theta energy: -66.814 Dist. restrs. and SS energy: 2.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -880.318509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.318509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.530002 (E_RNA) where: Base-Base interactions energy: -615.817 where: short stacking energy: -269.687 Base-Backbone interact. energy: -1.175 local terms energy: -264.537839 where: bonds (distance) C4'-P energy: -46.873 bonds (distance) P-C4' energy: -44.394 flat angles C4'-P-C4' energy: -52.683 flat angles P-C4'-P energy: -43.819 tors. eta vs tors. theta energy: -76.769 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -859.318577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.318577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.416866 (E_RNA) where: Base-Base interactions energy: -609.046 where: short stacking energy: -268.074 Base-Backbone interact. energy: -0.865 local terms energy: -250.506164 where: bonds (distance) C4'-P energy: -40.339 bonds (distance) P-C4' energy: -46.591 flat angles C4'-P-C4' energy: -56.415 flat angles P-C4'-P energy: -38.473 tors. eta vs tors. theta energy: -68.688 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -828.022832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.022832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.049969 (E_RNA) where: Base-Base interactions energy: -604.529 where: short stacking energy: -249.140 Base-Backbone interact. energy: -0.415 local terms energy: -224.105622 where: bonds (distance) C4'-P energy: -36.191 bonds (distance) P-C4' energy: -42.018 flat angles C4'-P-C4' energy: -48.272 flat angles P-C4'-P energy: -35.013 tors. eta vs tors. theta energy: -62.612 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -749.689483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.689483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.443586 (E_RNA) where: Base-Base interactions energy: -556.835 where: short stacking energy: -228.036 Base-Backbone interact. energy: 7.788 local terms energy: -201.396341 where: bonds (distance) C4'-P energy: -36.919 bonds (distance) P-C4' energy: -39.263 flat angles C4'-P-C4' energy: -53.760 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -48.908 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -787.012276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.012276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.507435 (E_RNA) where: Base-Base interactions energy: -559.170 where: short stacking energy: -216.289 Base-Backbone interact. energy: -1.727 local terms energy: -227.610822 where: bonds (distance) C4'-P energy: -41.537 bonds (distance) P-C4' energy: -45.396 flat angles C4'-P-C4' energy: -46.813 flat angles P-C4'-P energy: -31.673 tors. eta vs tors. theta energy: -62.191 Dist. restrs. and SS energy: 1.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -777.829488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.829488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.132281 (E_RNA) where: Base-Base interactions energy: -568.064 where: short stacking energy: -223.176 Base-Backbone interact. energy: -1.074 local terms energy: -209.994103 where: bonds (distance) C4'-P energy: -29.625 bonds (distance) P-C4' energy: -42.521 flat angles C4'-P-C4' energy: -49.530 flat angles P-C4'-P energy: -29.491 tors. eta vs tors. theta energy: -58.827 Dist. restrs. and SS energy: 1.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -691.765613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.765613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.573783 (E_RNA) where: Base-Base interactions energy: -499.700 where: short stacking energy: -193.918 Base-Backbone interact. energy: -0.831 local terms energy: -194.042276 where: bonds (distance) C4'-P energy: -35.899 bonds (distance) P-C4' energy: -40.678 flat angles C4'-P-C4' energy: -50.328 flat angles P-C4'-P energy: -17.019 tors. eta vs tors. theta energy: -50.118 Dist. restrs. and SS energy: 2.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -680.422698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.422698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.839264 (E_RNA) where: Base-Base interactions energy: -494.279 where: short stacking energy: -196.447 Base-Backbone interact. energy: -1.303 local terms energy: -185.256667 where: bonds (distance) C4'-P energy: -41.206 bonds (distance) P-C4' energy: -43.231 flat angles C4'-P-C4' energy: -47.356 flat angles P-C4'-P energy: -19.720 tors. eta vs tors. theta energy: -33.743 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -674.855682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.855682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.281336 (E_RNA) where: Base-Base interactions energy: -483.825 where: short stacking energy: -199.425 Base-Backbone interact. energy: -1.138 local terms energy: -190.318100 where: bonds (distance) C4'-P energy: -37.508 bonds (distance) P-C4' energy: -42.322 flat angles C4'-P-C4' energy: -35.564 flat angles P-C4'-P energy: -28.572 tors. eta vs tors. theta energy: -46.352 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -896.774676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.774676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.701965 (E_RNA) where: Base-Base interactions energy: -637.830 where: short stacking energy: -278.311 Base-Backbone interact. energy: -1.234 local terms energy: -258.638292 where: bonds (distance) C4'-P energy: -43.596 bonds (distance) P-C4' energy: -50.933 flat angles C4'-P-C4' energy: -51.691 flat angles P-C4'-P energy: -39.538 tors. eta vs tors. theta energy: -72.880 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -899.616632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.616632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.863511 (E_RNA) where: Base-Base interactions energy: -637.976 where: short stacking energy: -257.951 Base-Backbone interact. energy: -1.008 local terms energy: -261.879344 where: bonds (distance) C4'-P energy: -49.124 bonds (distance) P-C4' energy: -53.068 flat angles C4'-P-C4' energy: -50.091 flat angles P-C4'-P energy: -39.899 tors. eta vs tors. theta energy: -69.697 Dist. restrs. and SS energy: 1.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -845.839237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.839237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.203071 (E_RNA) where: Base-Base interactions energy: -592.427 where: short stacking energy: -241.842 Base-Backbone interact. energy: -0.555 local terms energy: -254.220853 where: bonds (distance) C4'-P energy: -44.950 bonds (distance) P-C4' energy: -53.209 flat angles C4'-P-C4' energy: -57.510 flat angles P-C4'-P energy: -36.705 tors. eta vs tors. theta energy: -61.847 Dist. restrs. and SS energy: 1.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -825.462431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.462431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.443318 (E_RNA) where: Base-Base interactions energy: -603.375 where: short stacking energy: -242.191 Base-Backbone interact. energy: -0.510 local terms energy: -222.558369 where: bonds (distance) C4'-P energy: -41.441 bonds (distance) P-C4' energy: -44.309 flat angles C4'-P-C4' energy: -48.818 flat angles P-C4'-P energy: -27.812 tors. eta vs tors. theta energy: -60.179 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -786.227167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.227167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.791823 (E_RNA) where: Base-Base interactions energy: -554.607 where: short stacking energy: -227.402 Base-Backbone interact. energy: -0.989 local terms energy: -231.195646 where: bonds (distance) C4'-P energy: -49.618 bonds (distance) P-C4' energy: -44.000 flat angles C4'-P-C4' energy: -44.002 flat angles P-C4'-P energy: -35.458 tors. eta vs tors. theta energy: -58.118 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -794.841868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.841868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.797221 (E_RNA) where: Base-Base interactions energy: -562.896 where: short stacking energy: -224.075 Base-Backbone interact. energy: 3.630 local terms energy: -236.530837 where: bonds (distance) C4'-P energy: -41.279 bonds (distance) P-C4' energy: -46.495 flat angles C4'-P-C4' energy: -51.229 flat angles P-C4'-P energy: -35.628 tors. eta vs tors. theta energy: -61.900 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -696.687580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.687580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.452970 (E_RNA) where: Base-Base interactions energy: -501.734 where: short stacking energy: -208.247 Base-Backbone interact. energy: -0.449 local terms energy: -198.270100 where: bonds (distance) C4'-P energy: -37.111 bonds (distance) P-C4' energy: -44.224 flat angles C4'-P-C4' energy: -48.521 flat angles P-C4'-P energy: -25.917 tors. eta vs tors. theta energy: -42.497 Dist. restrs. and SS energy: 3.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -768.656583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.656583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.096928 (E_RNA) where: Base-Base interactions energy: -555.025 where: short stacking energy: -218.266 Base-Backbone interact. energy: -1.407 local terms energy: -213.664879 where: bonds (distance) C4'-P energy: -40.438 bonds (distance) P-C4' energy: -47.480 flat angles C4'-P-C4' energy: -42.843 flat angles P-C4'-P energy: -26.595 tors. eta vs tors. theta energy: -56.310 Dist. restrs. and SS energy: 1.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -674.588407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.588407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.115262 (E_RNA) where: Base-Base interactions energy: -489.623 where: short stacking energy: -193.774 Base-Backbone interact. energy: -0.099 local terms energy: -185.393046 where: bonds (distance) C4'-P energy: -32.599 bonds (distance) P-C4' energy: -44.302 flat angles C4'-P-C4' energy: -43.318 flat angles P-C4'-P energy: -27.885 tors. eta vs tors. theta energy: -37.288 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -655.867737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.867737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.032103 (E_RNA) where: Base-Base interactions energy: -477.339 where: short stacking energy: -193.054 Base-Backbone interact. energy: -0.290 local terms energy: -179.403301 where: bonds (distance) C4'-P energy: -36.538 bonds (distance) P-C4' energy: -29.701 flat angles C4'-P-C4' energy: -43.203 flat angles P-C4'-P energy: -25.689 tors. eta vs tors. theta energy: -44.272 Dist. restrs. and SS energy: 1.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -892.499200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.499200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.816252 (E_RNA) where: Base-Base interactions energy: -630.915 where: short stacking energy: -265.273 Base-Backbone interact. energy: 1.563 local terms energy: -264.464215 where: bonds (distance) C4'-P energy: -48.035 bonds (distance) P-C4' energy: -45.653 flat angles C4'-P-C4' energy: -54.143 flat angles P-C4'-P energy: -38.387 tors. eta vs tors. theta energy: -78.245 Dist. restrs. and SS energy: 1.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -884.698186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.698186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.578910 (E_RNA) where: Base-Base interactions energy: -623.583 where: short stacking energy: -249.951 Base-Backbone interact. energy: 0.834 local terms energy: -262.830022 where: bonds (distance) C4'-P energy: -49.397 bonds (distance) P-C4' energy: -54.182 flat angles C4'-P-C4' energy: -55.884 flat angles P-C4'-P energy: -39.037 tors. eta vs tors. theta energy: -64.330 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -852.537806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.537806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.032758 (E_RNA) where: Base-Base interactions energy: -617.035 where: short stacking energy: -249.648 Base-Backbone interact. energy: -1.222 local terms energy: -235.775640 where: bonds (distance) C4'-P energy: -38.896 bonds (distance) P-C4' energy: -44.779 flat angles C4'-P-C4' energy: -51.645 flat angles P-C4'-P energy: -35.413 tors. eta vs tors. theta energy: -65.042 Dist. restrs. and SS energy: 1.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -837.870562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.870562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.078623 (E_RNA) where: Base-Base interactions energy: -603.096 where: short stacking energy: -241.952 Base-Backbone interact. energy: -0.849 local terms energy: -234.133962 where: bonds (distance) C4'-P energy: -37.422 bonds (distance) P-C4' energy: -42.509 flat angles C4'-P-C4' energy: -47.493 flat angles P-C4'-P energy: -40.976 tors. eta vs tors. theta energy: -65.734 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -786.396601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.396601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.845494 (E_RNA) where: Base-Base interactions energy: -565.428 where: short stacking energy: -228.206 Base-Backbone interact. energy: -1.130 local terms energy: -220.287433 where: bonds (distance) C4'-P energy: -45.761 bonds (distance) P-C4' energy: -37.760 flat angles C4'-P-C4' energy: -57.355 flat angles P-C4'-P energy: -30.408 tors. eta vs tors. theta energy: -49.004 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -785.056669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.056669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.622655 (E_RNA) where: Base-Base interactions energy: -547.921 where: short stacking energy: -229.181 Base-Backbone interact. energy: -1.446 local terms energy: -236.255260 where: bonds (distance) C4'-P energy: -37.579 bonds (distance) P-C4' energy: -44.936 flat angles C4'-P-C4' energy: -51.990 flat angles P-C4'-P energy: -39.416 tors. eta vs tors. theta energy: -62.335 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -738.570851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.570851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.103497 (E_RNA) where: Base-Base interactions energy: -521.146 where: short stacking energy: -210.404 Base-Backbone interact. energy: 6.298 local terms energy: -226.255725 where: bonds (distance) C4'-P energy: -43.945 bonds (distance) P-C4' energy: -52.295 flat angles C4'-P-C4' energy: -49.260 flat angles P-C4'-P energy: -28.105 tors. eta vs tors. theta energy: -52.651 Dist. restrs. and SS energy: 2.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -717.246474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.246474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.085155 (E_RNA) where: Base-Base interactions energy: -530.315 where: short stacking energy: -209.547 Base-Backbone interact. energy: -0.492 local terms energy: -187.278208 where: bonds (distance) C4'-P energy: -40.490 bonds (distance) P-C4' energy: -33.333 flat angles C4'-P-C4' energy: -37.098 flat angles P-C4'-P energy: -28.309 tors. eta vs tors. theta energy: -48.047 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -674.002854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.002854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.296339 (E_RNA) where: Base-Base interactions energy: -492.848 where: short stacking energy: -209.763 Base-Backbone interact. energy: -1.043 local terms energy: -180.405182 where: bonds (distance) C4'-P energy: -33.489 bonds (distance) P-C4' energy: -32.808 flat angles C4'-P-C4' energy: -45.016 flat angles P-C4'-P energy: -27.553 tors. eta vs tors. theta energy: -41.539 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -691.819031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.819031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.950475 (E_RNA) where: Base-Base interactions energy: -501.323 where: short stacking energy: -202.907 Base-Backbone interact. energy: -0.624 local terms energy: -191.003760 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -49.669 flat angles C4'-P-C4' energy: -41.413 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -53.629 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -866.132363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.132363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.111384 (E_RNA) where: Base-Base interactions energy: -617.105 where: short stacking energy: -263.840 Base-Backbone interact. energy: -0.486 local terms energy: -250.519678 where: bonds (distance) C4'-P energy: -41.655 bonds (distance) P-C4' energy: -47.020 flat angles C4'-P-C4' energy: -50.898 flat angles P-C4'-P energy: -39.238 tors. eta vs tors. theta energy: -71.709 Dist. restrs. and SS energy: 1.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -871.471301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.471301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.915164 (E_RNA) where: Base-Base interactions energy: -625.883 where: short stacking energy: -255.028 Base-Backbone interact. energy: -0.222 local terms energy: -245.810417 where: bonds (distance) C4'-P energy: -48.594 bonds (distance) P-C4' energy: -49.283 flat angles C4'-P-C4' energy: -49.512 flat angles P-C4'-P energy: -31.063 tors. eta vs tors. theta energy: -67.359 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -855.097407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.097407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.997479 (E_RNA) where: Base-Base interactions energy: -586.300 where: short stacking energy: -247.886 Base-Backbone interact. energy: -0.801 local terms energy: -269.896542 where: bonds (distance) C4'-P energy: -52.864 bonds (distance) P-C4' energy: -40.197 flat angles C4'-P-C4' energy: -60.864 flat angles P-C4'-P energy: -48.046 tors. eta vs tors. theta energy: -67.926 Dist. restrs. and SS energy: 1.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -810.721341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.721341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.288473 (E_RNA) where: Base-Base interactions energy: -586.678 where: short stacking energy: -238.391 Base-Backbone interact. energy: 0.078 local terms energy: -224.688636 where: bonds (distance) C4'-P energy: -34.375 bonds (distance) P-C4' energy: -47.179 flat angles C4'-P-C4' energy: -49.836 flat angles P-C4'-P energy: -31.561 tors. eta vs tors. theta energy: -61.738 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -797.868172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.868172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.611967 (E_RNA) where: Base-Base interactions energy: -579.332 where: short stacking energy: -233.121 Base-Backbone interact. energy: -1.860 local terms energy: -217.420646 where: bonds (distance) C4'-P energy: -25.793 bonds (distance) P-C4' energy: -49.371 flat angles C4'-P-C4' energy: -50.634 flat angles P-C4'-P energy: -32.615 tors. eta vs tors. theta energy: -59.008 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -744.151435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.151435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.620286 (E_RNA) where: Base-Base interactions energy: -528.835 where: short stacking energy: -218.136 Base-Backbone interact. energy: 5.286 local terms energy: -221.071634 where: bonds (distance) C4'-P energy: -41.404 bonds (distance) P-C4' energy: -40.717 flat angles C4'-P-C4' energy: -52.728 flat angles P-C4'-P energy: -30.761 tors. eta vs tors. theta energy: -55.462 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -720.062969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.062969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.952758 (E_RNA) where: Base-Base interactions energy: -513.547 where: short stacking energy: -198.707 Base-Backbone interact. energy: -1.555 local terms energy: -208.851449 where: bonds (distance) C4'-P energy: -47.523 bonds (distance) P-C4' energy: -43.173 flat angles C4'-P-C4' energy: -44.820 flat angles P-C4'-P energy: -27.114 tors. eta vs tors. theta energy: -46.221 Dist. restrs. and SS energy: 3.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -653.000634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.000634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.253893 (E_RNA) where: Base-Base interactions energy: -480.285 where: short stacking energy: -193.579 Base-Backbone interact. energy: 3.120 local terms energy: -177.088641 where: bonds (distance) C4'-P energy: -41.599 bonds (distance) P-C4' energy: -29.925 flat angles C4'-P-C4' energy: -28.003 flat angles P-C4'-P energy: -29.240 tors. eta vs tors. theta energy: -48.323 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -678.054506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.054506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.285343 (E_RNA) where: Base-Base interactions energy: -490.722 where: short stacking energy: -189.679 Base-Backbone interact. energy: -1.544 local terms energy: -189.019895 where: bonds (distance) C4'-P energy: -39.321 bonds (distance) P-C4' energy: -31.618 flat angles C4'-P-C4' energy: -52.079 flat angles P-C4'-P energy: -13.571 tors. eta vs tors. theta energy: -52.431 Dist. restrs. and SS energy: 3.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -689.779167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.779167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.161666 (E_RNA) where: Base-Base interactions energy: -500.216 where: short stacking energy: -189.678 Base-Backbone interact. energy: -2.321 local terms energy: -187.625065 where: bonds (distance) C4'-P energy: -34.149 bonds (distance) P-C4' energy: -35.946 flat angles C4'-P-C4' energy: -41.551 flat angles P-C4'-P energy: -34.780 tors. eta vs tors. theta energy: -41.199 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -858.275559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.275559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.288012 (E_RNA) where: Base-Base interactions energy: -610.525 where: short stacking energy: -249.065 Base-Backbone interact. energy: 3.330 local terms energy: -252.093362 where: bonds (distance) C4'-P energy: -46.775 bonds (distance) P-C4' energy: -48.417 flat angles C4'-P-C4' energy: -52.558 flat angles P-C4'-P energy: -43.093 tors. eta vs tors. theta energy: -61.250 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -869.619526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.619526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.947712 (E_RNA) where: Base-Base interactions energy: -609.717 where: short stacking energy: -247.524 Base-Backbone interact. energy: -1.974 local terms energy: -260.256487 where: bonds (distance) C4'-P energy: -47.296 bonds (distance) P-C4' energy: -54.771 flat angles C4'-P-C4' energy: -53.406 flat angles P-C4'-P energy: -37.280 tors. eta vs tors. theta energy: -67.504 Dist. restrs. and SS energy: 2.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -842.416898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.416898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.210151 (E_RNA) where: Base-Base interactions energy: -595.048 where: short stacking energy: -246.955 Base-Backbone interact. energy: -0.594 local terms energy: -247.568857 where: bonds (distance) C4'-P energy: -49.625 bonds (distance) P-C4' energy: -48.061 flat angles C4'-P-C4' energy: -52.360 flat angles P-C4'-P energy: -33.483 tors. eta vs tors. theta energy: -64.039 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -822.085696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.085696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.640162 (E_RNA) where: Base-Base interactions energy: -575.717 where: short stacking energy: -237.012 Base-Backbone interact. energy: 0.844 local terms energy: -247.767162 where: bonds (distance) C4'-P energy: -48.586 bonds (distance) P-C4' energy: -48.073 flat angles C4'-P-C4' energy: -53.247 flat angles P-C4'-P energy: -35.742 tors. eta vs tors. theta energy: -62.119 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -786.738509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.738509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.167621 (E_RNA) where: Base-Base interactions energy: -565.551 where: short stacking energy: -217.216 Base-Backbone interact. energy: -1.976 local terms energy: -219.640510 where: bonds (distance) C4'-P energy: -43.833 bonds (distance) P-C4' energy: -47.383 flat angles C4'-P-C4' energy: -40.786 flat angles P-C4'-P energy: -30.713 tors. eta vs tors. theta energy: -56.925 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -768.733775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.733775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.134463 (E_RNA) where: Base-Base interactions energy: -555.832 where: short stacking energy: -223.472 Base-Backbone interact. energy: 1.040 local terms energy: -214.342346 where: bonds (distance) C4'-P energy: -44.203 bonds (distance) P-C4' energy: -34.085 flat angles C4'-P-C4' energy: -52.396 flat angles P-C4'-P energy: -35.859 tors. eta vs tors. theta energy: -47.800 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -721.688851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.688851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.951446 (E_RNA) where: Base-Base interactions energy: -511.932 where: short stacking energy: -217.572 Base-Backbone interact. energy: -1.303 local terms energy: -211.715730 where: bonds (distance) C4'-P energy: -41.167 bonds (distance) P-C4' energy: -38.790 flat angles C4'-P-C4' energy: -46.323 flat angles P-C4'-P energy: -38.154 tors. eta vs tors. theta energy: -47.281 Dist. restrs. and SS energy: 3.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -713.388984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.388984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.422669 (E_RNA) where: Base-Base interactions energy: -503.453 where: short stacking energy: -185.253 Base-Backbone interact. energy: -0.831 local terms energy: -210.138867 where: bonds (distance) C4'-P energy: -52.281 bonds (distance) P-C4' energy: -32.181 flat angles C4'-P-C4' energy: -54.895 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -46.077 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -633.243583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.243583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.245313 (E_RNA) where: Base-Base interactions energy: -451.303 where: short stacking energy: -180.925 Base-Backbone interact. energy: 0.073 local terms energy: -185.015262 where: bonds (distance) C4'-P energy: -40.091 bonds (distance) P-C4' energy: -38.259 flat angles C4'-P-C4' energy: -49.858 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -34.821 Dist. restrs. and SS energy: 3.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -666.827526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.827526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.822255 (E_RNA) where: Base-Base interactions energy: -475.813 where: short stacking energy: -207.323 Base-Backbone interact. energy: 0.074 local terms energy: -192.083393 where: bonds (distance) C4'-P energy: -40.670 bonds (distance) P-C4' energy: -35.408 flat angles C4'-P-C4' energy: -45.508 flat angles P-C4'-P energy: -23.669 tors. eta vs tors. theta energy: -46.828 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -887.172112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.172112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.936930 (E_RNA) where: Base-Base interactions energy: -637.371 where: short stacking energy: -255.972 Base-Backbone interact. energy: 0.386 local terms energy: -250.951795 where: bonds (distance) C4'-P energy: -44.326 bonds (distance) P-C4' energy: -51.842 flat angles C4'-P-C4' energy: -50.207 flat angles P-C4'-P energy: -42.293 tors. eta vs tors. theta energy: -62.284 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -857.643609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.643609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.484505 (E_RNA) where: Base-Base interactions energy: -605.322 where: short stacking energy: -236.597 Base-Backbone interact. energy: 0.523 local terms energy: -254.685900 where: bonds (distance) C4'-P energy: -46.035 bonds (distance) P-C4' energy: -51.844 flat angles C4'-P-C4' energy: -54.760 flat angles P-C4'-P energy: -35.620 tors. eta vs tors. theta energy: -66.426 Dist. restrs. and SS energy: 1.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -831.879467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.879467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.530405 (E_RNA) where: Base-Base interactions energy: -603.491 where: short stacking energy: -254.726 Base-Backbone interact. energy: 0.633 local terms energy: -229.672336 where: bonds (distance) C4'-P energy: -35.005 bonds (distance) P-C4' energy: -42.778 flat angles C4'-P-C4' energy: -48.393 flat angles P-C4'-P energy: -35.183 tors. eta vs tors. theta energy: -68.312 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -823.101985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.101985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.775590 (E_RNA) where: Base-Base interactions energy: -577.100 where: short stacking energy: -242.925 Base-Backbone interact. energy: -1.561 local terms energy: -245.114410 where: bonds (distance) C4'-P energy: -46.698 bonds (distance) P-C4' energy: -46.137 flat angles C4'-P-C4' energy: -51.233 flat angles P-C4'-P energy: -35.856 tors. eta vs tors. theta energy: -65.190 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -806.266925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.266925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.538609 (E_RNA) where: Base-Base interactions energy: -584.091 where: short stacking energy: -226.014 Base-Backbone interact. energy: 0.941 local terms energy: -223.388290 where: bonds (distance) C4'-P energy: -33.261 bonds (distance) P-C4' energy: -43.088 flat angles C4'-P-C4' energy: -45.147 flat angles P-C4'-P energy: -40.218 tors. eta vs tors. theta energy: -61.675 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -765.900292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.900292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.021742 (E_RNA) where: Base-Base interactions energy: -541.276 where: short stacking energy: -227.246 Base-Backbone interact. energy: -3.044 local terms energy: -222.702256 where: bonds (distance) C4'-P energy: -44.152 bonds (distance) P-C4' energy: -39.307 flat angles C4'-P-C4' energy: -59.118 flat angles P-C4'-P energy: -31.197 tors. eta vs tors. theta energy: -48.928 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -741.159194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.159194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.293842 (E_RNA) where: Base-Base interactions energy: -536.337 where: short stacking energy: -218.825 Base-Backbone interact. energy: 1.342 local terms energy: -210.298679 where: bonds (distance) C4'-P energy: -36.366 bonds (distance) P-C4' energy: -48.364 flat angles C4'-P-C4' energy: -43.362 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -60.490 Dist. restrs. and SS energy: 4.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -685.044321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.044321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.204055 (E_RNA) where: Base-Base interactions energy: -490.649 where: short stacking energy: -191.296 Base-Backbone interact. energy: 0.066 local terms energy: -196.621211 where: bonds (distance) C4'-P energy: -33.262 bonds (distance) P-C4' energy: -43.886 flat angles C4'-P-C4' energy: -39.601 flat angles P-C4'-P energy: -38.246 tors. eta vs tors. theta energy: -41.627 Dist. restrs. and SS energy: 2.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -664.184617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.184617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.881999 (E_RNA) where: Base-Base interactions energy: -478.051 where: short stacking energy: -188.018 Base-Backbone interact. energy: 1.123 local terms energy: -187.954128 where: bonds (distance) C4'-P energy: -31.930 bonds (distance) P-C4' energy: -44.702 flat angles C4'-P-C4' energy: -46.223 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -40.302 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -663.487409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.487409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.335851 (E_RNA) where: Base-Base interactions energy: -470.280 where: short stacking energy: -195.196 Base-Backbone interact. energy: -0.356 local terms energy: -193.699857 where: bonds (distance) C4'-P energy: -29.888 bonds (distance) P-C4' energy: -41.045 flat angles C4'-P-C4' energy: -50.509 flat angles P-C4'-P energy: -17.137 tors. eta vs tors. theta energy: -55.120 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -905.612362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.612362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.167097 (E_RNA) where: Base-Base interactions energy: -643.081 where: short stacking energy: -274.345 Base-Backbone interact. energy: -0.943 local terms energy: -262.143454 where: bonds (distance) C4'-P energy: -50.069 bonds (distance) P-C4' energy: -48.960 flat angles C4'-P-C4' energy: -55.872 flat angles P-C4'-P energy: -38.441 tors. eta vs tors. theta energy: -68.801 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -835.763245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.763245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.962821 (E_RNA) where: Base-Base interactions energy: -591.416 where: short stacking energy: -242.194 Base-Backbone interact. energy: -0.496 local terms energy: -245.050837 where: bonds (distance) C4'-P energy: -43.101 bonds (distance) P-C4' energy: -46.046 flat angles C4'-P-C4' energy: -54.298 flat angles P-C4'-P energy: -37.077 tors. eta vs tors. theta energy: -64.529 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -831.284302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.284302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.697276 (E_RNA) where: Base-Base interactions energy: -598.919 where: short stacking energy: -235.885 Base-Backbone interact. energy: -0.584 local terms energy: -233.194143 where: bonds (distance) C4'-P energy: -53.942 bonds (distance) P-C4' energy: -44.785 flat angles C4'-P-C4' energy: -53.533 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -56.770 Dist. restrs. and SS energy: 1.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -814.479839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.479839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.907401 (E_RNA) where: Base-Base interactions energy: -581.953 where: short stacking energy: -240.565 Base-Backbone interact. energy: 0.917 local terms energy: -233.871718 where: bonds (distance) C4'-P energy: -43.545 bonds (distance) P-C4' energy: -41.022 flat angles C4'-P-C4' energy: -51.326 flat angles P-C4'-P energy: -33.970 tors. eta vs tors. theta energy: -64.009 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -808.446481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.446481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.965875 (E_RNA) where: Base-Base interactions energy: -573.067 where: short stacking energy: -238.847 Base-Backbone interact. energy: -0.437 local terms energy: -235.461680 where: bonds (distance) C4'-P energy: -40.464 bonds (distance) P-C4' energy: -52.771 flat angles C4'-P-C4' energy: -50.973 flat angles P-C4'-P energy: -25.437 tors. eta vs tors. theta energy: -65.817 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -793.504271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.504271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.363570 (E_RNA) where: Base-Base interactions energy: -574.722 where: short stacking energy: -211.882 Base-Backbone interact. energy: 0.343 local terms energy: -219.984451 where: bonds (distance) C4'-P energy: -42.034 bonds (distance) P-C4' energy: -42.187 flat angles C4'-P-C4' energy: -47.862 flat angles P-C4'-P energy: -31.439 tors. eta vs tors. theta energy: -56.462 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -769.447255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.447255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.578139 (E_RNA) where: Base-Base interactions energy: -541.736 where: short stacking energy: -238.697 Base-Backbone interact. energy: -0.701 local terms energy: -230.141332 where: bonds (distance) C4'-P energy: -37.202 bonds (distance) P-C4' energy: -38.737 flat angles C4'-P-C4' energy: -49.574 flat angles P-C4'-P energy: -35.564 tors. eta vs tors. theta energy: -69.065 Dist. restrs. and SS energy: 3.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -693.718232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.718232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.041827 (E_RNA) where: Base-Base interactions energy: -484.904 where: short stacking energy: -196.089 Base-Backbone interact. energy: -1.757 local terms energy: -208.380814 where: bonds (distance) C4'-P energy: -38.541 bonds (distance) P-C4' energy: -44.025 flat angles C4'-P-C4' energy: -48.637 flat angles P-C4'-P energy: -32.989 tors. eta vs tors. theta energy: -44.189 Dist. restrs. and SS energy: 1.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -637.934726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.934726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.270199 (E_RNA) where: Base-Base interactions energy: -475.969 where: short stacking energy: -181.794 Base-Backbone interact. energy: -1.311 local terms energy: -162.990108 where: bonds (distance) C4'-P energy: -32.967 bonds (distance) P-C4' energy: -32.531 flat angles C4'-P-C4' energy: -42.361 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -34.672 Dist. restrs. and SS energy: 2.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -662.983548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.983548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.942455 (E_RNA) where: Base-Base interactions energy: -460.902 where: short stacking energy: -177.431 Base-Backbone interact. energy: -1.262 local terms energy: -201.778051 where: bonds (distance) C4'-P energy: -50.030 bonds (distance) P-C4' energy: -38.208 flat angles C4'-P-C4' energy: -40.401 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -49.363 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -869.982093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.982093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.723585 (E_RNA) where: Base-Base interactions energy: -603.254 where: short stacking energy: -247.448 Base-Backbone interact. energy: -1.066 local terms energy: -267.404113 where: bonds (distance) C4'-P energy: -48.987 bonds (distance) P-C4' energy: -53.484 flat angles C4'-P-C4' energy: -55.670 flat angles P-C4'-P energy: -39.333 tors. eta vs tors. theta energy: -69.930 Dist. restrs. and SS energy: 1.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -862.264419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.264419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.449823 (E_RNA) where: Base-Base interactions energy: -613.846 where: short stacking energy: -260.234 Base-Backbone interact. energy: -1.176 local terms energy: -248.427785 where: bonds (distance) C4'-P energy: -45.247 bonds (distance) P-C4' energy: -45.541 flat angles C4'-P-C4' energy: -54.486 flat angles P-C4'-P energy: -42.490 tors. eta vs tors. theta energy: -60.664 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -857.573610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.573610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.979692 (E_RNA) where: Base-Base interactions energy: -621.871 where: short stacking energy: -254.156 Base-Backbone interact. energy: -0.498 local terms energy: -235.610624 where: bonds (distance) C4'-P energy: -42.425 bonds (distance) P-C4' energy: -42.641 flat angles C4'-P-C4' energy: -52.467 flat angles P-C4'-P energy: -27.656 tors. eta vs tors. theta energy: -70.422 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -793.173954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.173954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.058771 (E_RNA) where: Base-Base interactions energy: -561.148 where: short stacking energy: -221.594 Base-Backbone interact. energy: 0.938 local terms energy: -234.849589 where: bonds (distance) C4'-P energy: -51.340 bonds (distance) P-C4' energy: -42.219 flat angles C4'-P-C4' energy: -51.097 flat angles P-C4'-P energy: -29.646 tors. eta vs tors. theta energy: -60.547 Dist. restrs. and SS energy: 1.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -787.741941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.741941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.212538 (E_RNA) where: Base-Base interactions energy: -566.902 where: short stacking energy: -233.896 Base-Backbone interact. energy: -0.455 local terms energy: -220.856173 where: bonds (distance) C4'-P energy: -39.439 bonds (distance) P-C4' energy: -44.430 flat angles C4'-P-C4' energy: -49.972 flat angles P-C4'-P energy: -32.985 tors. eta vs tors. theta energy: -54.030 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -775.761888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.761888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.511147 (E_RNA) where: Base-Base interactions energy: -541.180 where: short stacking energy: -225.250 Base-Backbone interact. energy: -0.843 local terms energy: -234.488299 where: bonds (distance) C4'-P energy: -32.443 bonds (distance) P-C4' energy: -48.480 flat angles C4'-P-C4' energy: -55.204 flat angles P-C4'-P energy: -39.463 tors. eta vs tors. theta energy: -58.899 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -762.268808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.268808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.981435 (E_RNA) where: Base-Base interactions energy: -538.718 where: short stacking energy: -228.677 Base-Backbone interact. energy: -1.089 local terms energy: -223.173731 where: bonds (distance) C4'-P energy: -32.802 bonds (distance) P-C4' energy: -42.170 flat angles C4'-P-C4' energy: -52.129 flat angles P-C4'-P energy: -32.798 tors. eta vs tors. theta energy: -63.275 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -683.293145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.293145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.587616 (E_RNA) where: Base-Base interactions energy: -487.253 where: short stacking energy: -203.225 Base-Backbone interact. energy: -0.992 local terms energy: -197.342992 where: bonds (distance) C4'-P energy: -38.376 bonds (distance) P-C4' energy: -45.736 flat angles C4'-P-C4' energy: -40.910 flat angles P-C4'-P energy: -27.187 tors. eta vs tors. theta energy: -45.134 Dist. restrs. and SS energy: 2.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -696.832462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.832462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.953777 (E_RNA) where: Base-Base interactions energy: -519.627 where: short stacking energy: -206.005 Base-Backbone interact. energy: -0.412 local terms energy: -177.914413 where: bonds (distance) C4'-P energy: -29.978 bonds (distance) P-C4' energy: -23.452 flat angles C4'-P-C4' energy: -42.558 flat angles P-C4'-P energy: -26.485 tors. eta vs tors. theta energy: -55.442 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -661.958136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.958136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.648706 (E_RNA) where: Base-Base interactions energy: -474.366 where: short stacking energy: -196.648 Base-Backbone interact. energy: -1.795 local terms energy: -187.487561 where: bonds (distance) C4'-P energy: -29.631 bonds (distance) P-C4' energy: -35.659 flat angles C4'-P-C4' energy: -42.083 flat angles P-C4'-P energy: -35.546 tors. eta vs tors. theta energy: -44.569 Dist. restrs. and SS energy: 1.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -888.775559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.775559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.261069 (E_RNA) where: Base-Base interactions energy: -612.920 where: short stacking energy: -260.195 Base-Backbone interact. energy: -1.397 local terms energy: -274.943994 where: bonds (distance) C4'-P energy: -45.621 bonds (distance) P-C4' energy: -46.580 flat angles C4'-P-C4' energy: -62.091 flat angles P-C4'-P energy: -47.685 tors. eta vs tors. theta energy: -72.967 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -880.064720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.064720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.208547 (E_RNA) where: Base-Base interactions energy: -620.815 where: short stacking energy: -252.194 Base-Backbone interact. energy: -0.453 local terms energy: -259.940903 where: bonds (distance) C4'-P energy: -49.566 bonds (distance) P-C4' energy: -50.537 flat angles C4'-P-C4' energy: -51.638 flat angles P-C4'-P energy: -36.488 tors. eta vs tors. theta energy: -71.712 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -857.239445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.239445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.903786 (E_RNA) where: Base-Base interactions energy: -602.172 where: short stacking energy: -242.759 Base-Backbone interact. energy: 1.481 local terms energy: -257.212430 where: bonds (distance) C4'-P energy: -45.184 bonds (distance) P-C4' energy: -48.163 flat angles C4'-P-C4' energy: -57.782 flat angles P-C4'-P energy: -44.012 tors. eta vs tors. theta energy: -62.072 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -807.533425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.533425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.555730 (E_RNA) where: Base-Base interactions energy: -573.720 where: short stacking energy: -228.769 Base-Backbone interact. energy: -0.431 local terms energy: -234.404551 where: bonds (distance) C4'-P energy: -44.892 bonds (distance) P-C4' energy: -46.633 flat angles C4'-P-C4' energy: -49.041 flat angles P-C4'-P energy: -34.920 tors. eta vs tors. theta energy: -58.919 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -794.746432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.746432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.527687 (E_RNA) where: Base-Base interactions energy: -556.984 where: short stacking energy: -232.638 Base-Backbone interact. energy: -1.337 local terms energy: -237.206148 where: bonds (distance) C4'-P energy: -32.202 bonds (distance) P-C4' energy: -48.531 flat angles C4'-P-C4' energy: -53.975 flat angles P-C4'-P energy: -39.498 tors. eta vs tors. theta energy: -63.000 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -771.573783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.573783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.449948 (E_RNA) where: Base-Base interactions energy: -543.354 where: short stacking energy: -211.383 Base-Backbone interact. energy: 0.284 local terms energy: -230.380754 where: bonds (distance) C4'-P energy: -48.596 bonds (distance) P-C4' energy: -40.544 flat angles C4'-P-C4' energy: -45.173 flat angles P-C4'-P energy: -33.634 tors. eta vs tors. theta energy: -62.434 Dist. restrs. and SS energy: 1.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -731.124197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.124197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.652756 (E_RNA) where: Base-Base interactions energy: -528.605 where: short stacking energy: -215.252 Base-Backbone interact. energy: -2.059 local terms energy: -201.988777 where: bonds (distance) C4'-P energy: -39.377 bonds (distance) P-C4' energy: -34.202 flat angles C4'-P-C4' energy: -51.133 flat angles P-C4'-P energy: -29.182 tors. eta vs tors. theta energy: -48.095 Dist. restrs. and SS energy: 1.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -703.207866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.207866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.760344 (E_RNA) where: Base-Base interactions energy: -494.906 where: short stacking energy: -198.938 Base-Backbone interact. energy: -0.597 local terms energy: -209.256776 where: bonds (distance) C4'-P energy: -42.914 bonds (distance) P-C4' energy: -50.320 flat angles C4'-P-C4' energy: -46.227 flat angles P-C4'-P energy: -30.527 tors. eta vs tors. theta energy: -39.269 Dist. restrs. and SS energy: 1.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -696.144732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.144732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.038785 (E_RNA) where: Base-Base interactions energy: -502.437 where: short stacking energy: -199.664 Base-Backbone interact. energy: -0.189 local terms energy: -194.412987 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -44.473 flat angles C4'-P-C4' energy: -49.746 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -47.192 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -639.764938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.764938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.685480 (E_RNA) where: Base-Base interactions energy: -464.261 where: short stacking energy: -179.199 Base-Backbone interact. energy: 0.758 local terms energy: -179.182575 where: bonds (distance) C4'-P energy: -36.640 bonds (distance) P-C4' energy: -40.106 flat angles C4'-P-C4' energy: -42.276 flat angles P-C4'-P energy: -25.713 tors. eta vs tors. theta energy: -34.447 Dist. restrs. and SS energy: 2.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -884.767118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.767118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.560738 (E_RNA) where: Base-Base interactions energy: -618.416 where: short stacking energy: -260.199 Base-Backbone interact. energy: -0.532 local terms energy: -266.612328 where: bonds (distance) C4'-P energy: -55.829 bonds (distance) P-C4' energy: -50.549 flat angles C4'-P-C4' energy: -53.991 flat angles P-C4'-P energy: -35.827 tors. eta vs tors. theta energy: -70.417 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -863.341170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.341170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.177482 (E_RNA) where: Base-Base interactions energy: -604.032 where: short stacking energy: -265.622 Base-Backbone interact. energy: -0.228 local terms energy: -259.916987 where: bonds (distance) C4'-P energy: -44.378 bonds (distance) P-C4' energy: -54.632 flat angles C4'-P-C4' energy: -50.373 flat angles P-C4'-P energy: -38.928 tors. eta vs tors. theta energy: -71.606 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -870.532435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.532435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.351438 (E_RNA) where: Base-Base interactions energy: -617.869 where: short stacking energy: -250.767 Base-Backbone interact. energy: -0.710 local terms energy: -252.772458 where: bonds (distance) C4'-P energy: -44.686 bonds (distance) P-C4' energy: -50.546 flat angles C4'-P-C4' energy: -51.910 flat angles P-C4'-P energy: -39.862 tors. eta vs tors. theta energy: -65.768 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -818.745097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.745097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.176011 (E_RNA) where: Base-Base interactions energy: -574.369 where: short stacking energy: -233.616 Base-Backbone interact. energy: -2.374 local terms energy: -242.433472 where: bonds (distance) C4'-P energy: -45.044 bonds (distance) P-C4' energy: -46.083 flat angles C4'-P-C4' energy: -54.045 flat angles P-C4'-P energy: -34.894 tors. eta vs tors. theta energy: -62.367 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -795.662400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.662400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.102580 (E_RNA) where: Base-Base interactions energy: -576.425 where: short stacking energy: -225.971 Base-Backbone interact. energy: -0.485 local terms energy: -219.192857 where: bonds (distance) C4'-P energy: -31.242 bonds (distance) P-C4' energy: -42.852 flat angles C4'-P-C4' energy: -48.793 flat angles P-C4'-P energy: -31.763 tors. eta vs tors. theta energy: -64.542 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -784.592270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.592270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.978026 (E_RNA) where: Base-Base interactions energy: -558.851 where: short stacking energy: -228.609 Base-Backbone interact. energy: -1.135 local terms energy: -225.992457 where: bonds (distance) C4'-P energy: -44.110 bonds (distance) P-C4' energy: -35.555 flat angles C4'-P-C4' energy: -57.453 flat angles P-C4'-P energy: -28.020 tors. eta vs tors. theta energy: -60.854 Dist. restrs. and SS energy: 1.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -731.780923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.780923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.112092 (E_RNA) where: Base-Base interactions energy: -535.197 where: short stacking energy: -223.794 Base-Backbone interact. energy: -0.711 local terms energy: -196.204409 where: bonds (distance) C4'-P energy: -34.222 bonds (distance) P-C4' energy: -45.623 flat angles C4'-P-C4' energy: -54.328 flat angles P-C4'-P energy: -17.800 tors. eta vs tors. theta energy: -44.232 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -697.637525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.637525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.727562 (E_RNA) where: Base-Base interactions energy: -486.848 where: short stacking energy: -187.376 Base-Backbone interact. energy: -1.490 local terms energy: -212.389600 where: bonds (distance) C4'-P energy: -36.489 bonds (distance) P-C4' energy: -57.129 flat angles C4'-P-C4' energy: -49.194 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -43.974 Dist. restrs. and SS energy: 3.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -710.976841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.976841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.348661 (E_RNA) where: Base-Base interactions energy: -518.540 where: short stacking energy: -191.711 Base-Backbone interact. energy: -1.707 local terms energy: -191.101360 where: bonds (distance) C4'-P energy: -35.798 bonds (distance) P-C4' energy: -42.260 flat angles C4'-P-C4' energy: -44.055 flat angles P-C4'-P energy: -26.883 tors. eta vs tors. theta energy: -42.106 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -641.972173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.972173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.338779 (E_RNA) where: Base-Base interactions energy: -444.322 where: short stacking energy: -183.474 Base-Backbone interact. energy: 1.584 local terms energy: -203.600863 where: bonds (distance) C4'-P energy: -40.863 bonds (distance) P-C4' energy: -47.281 flat angles C4'-P-C4' energy: -50.637 flat angles P-C4'-P energy: -24.437 tors. eta vs tors. theta energy: -40.384 Dist. restrs. and SS energy: 4.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -918.216156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.216156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.449754 (E_RNA) where: Base-Base interactions energy: -660.819 where: short stacking energy: -267.037 Base-Backbone interact. energy: -1.673 local terms energy: -256.957603 where: bonds (distance) C4'-P energy: -43.551 bonds (distance) P-C4' energy: -52.015 flat angles C4'-P-C4' energy: -54.933 flat angles P-C4'-P energy: -34.468 tors. eta vs tors. theta energy: -71.991 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -871.180143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.180143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.357939 (E_RNA) where: Base-Base interactions energy: -613.357 where: short stacking energy: -254.713 Base-Backbone interact. energy: -0.593 local terms energy: -258.408683 where: bonds (distance) C4'-P energy: -49.850 bonds (distance) P-C4' energy: -49.288 flat angles C4'-P-C4' energy: -51.768 flat angles P-C4'-P energy: -39.147 tors. eta vs tors. theta energy: -68.356 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -858.585004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.585004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.727984 (E_RNA) where: Base-Base interactions energy: -601.789 where: short stacking energy: -250.733 Base-Backbone interact. energy: -1.077 local terms energy: -256.862208 where: bonds (distance) C4'-P energy: -45.916 bonds (distance) P-C4' energy: -47.884 flat angles C4'-P-C4' energy: -56.690 flat angles P-C4'-P energy: -37.941 tors. eta vs tors. theta energy: -68.433 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -833.615031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.615031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.945153 (E_RNA) where: Base-Base interactions energy: -598.422 where: short stacking energy: -233.130 Base-Backbone interact. energy: -1.563 local terms energy: -234.960043 where: bonds (distance) C4'-P energy: -36.592 bonds (distance) P-C4' energy: -52.745 flat angles C4'-P-C4' energy: -46.906 flat angles P-C4'-P energy: -38.696 tors. eta vs tors. theta energy: -60.021 Dist. restrs. and SS energy: 1.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -785.696001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.696001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.467220 (E_RNA) where: Base-Base interactions energy: -570.214 where: short stacking energy: -209.587 Base-Backbone interact. energy: -0.677 local terms energy: -215.575777 where: bonds (distance) C4'-P energy: -45.379 bonds (distance) P-C4' energy: -41.666 flat angles C4'-P-C4' energy: -41.515 flat angles P-C4'-P energy: -35.880 tors. eta vs tors. theta energy: -51.135 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -749.332449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.332449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.827379 (E_RNA) where: Base-Base interactions energy: -549.554 where: short stacking energy: -217.742 Base-Backbone interact. energy: 1.103 local terms energy: -201.376662 where: bonds (distance) C4'-P energy: -35.220 bonds (distance) P-C4' energy: -36.872 flat angles C4'-P-C4' energy: -46.104 flat angles P-C4'-P energy: -34.200 tors. eta vs tors. theta energy: -48.980 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -747.088560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.088560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.609431 (E_RNA) where: Base-Base interactions energy: -531.781 where: short stacking energy: -214.770 Base-Backbone interact. energy: -1.253 local terms energy: -216.575802 where: bonds (distance) C4'-P energy: -43.946 bonds (distance) P-C4' energy: -42.882 flat angles C4'-P-C4' energy: -47.308 flat angles P-C4'-P energy: -30.762 tors. eta vs tors. theta energy: -51.678 Dist. restrs. and SS energy: 2.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -719.355904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.355904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.328490 (E_RNA) where: Base-Base interactions energy: -523.882 where: short stacking energy: -191.604 Base-Backbone interact. energy: 0.594 local terms energy: -197.041024 where: bonds (distance) C4'-P energy: -43.815 bonds (distance) P-C4' energy: -40.844 flat angles C4'-P-C4' energy: -44.165 flat angles P-C4'-P energy: -19.037 tors. eta vs tors. theta energy: -49.180 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -700.225691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.225691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.498994 (E_RNA) where: Base-Base interactions energy: -498.209 where: short stacking energy: -194.967 Base-Backbone interact. energy: -1.153 local terms energy: -202.137066 where: bonds (distance) C4'-P energy: -33.521 bonds (distance) P-C4' energy: -39.063 flat angles C4'-P-C4' energy: -52.442 flat angles P-C4'-P energy: -28.564 tors. eta vs tors. theta energy: -48.547 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -617.038949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.038949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.513395 (E_RNA) where: Base-Base interactions energy: -437.411 where: short stacking energy: -177.509 Base-Backbone interact. energy: 0.949 local terms energy: -183.051256 where: bonds (distance) C4'-P energy: -39.742 bonds (distance) P-C4' energy: -38.945 flat angles C4'-P-C4' energy: -37.725 flat angles P-C4'-P energy: -29.996 tors. eta vs tors. theta energy: -36.643 Dist. restrs. and SS energy: 2.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -883.692779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.692779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.125970 (E_RNA) where: Base-Base interactions energy: -612.984 where: short stacking energy: -263.033 Base-Backbone interact. energy: -0.549 local terms energy: -271.592980 where: bonds (distance) C4'-P energy: -55.349 bonds (distance) P-C4' energy: -50.102 flat angles C4'-P-C4' energy: -54.188 flat angles P-C4'-P energy: -38.440 tors. eta vs tors. theta energy: -73.514 Dist. restrs. and SS energy: 1.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -890.186884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.186884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.359708 (E_RNA) where: Base-Base interactions energy: -633.290 where: short stacking energy: -264.624 Base-Backbone interact. energy: -0.923 local terms energy: -257.146671 where: bonds (distance) C4'-P energy: -46.356 bonds (distance) P-C4' energy: -49.291 flat angles C4'-P-C4' energy: -52.000 flat angles P-C4'-P energy: -36.397 tors. eta vs tors. theta energy: -73.102 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -850.290123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.290123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.208690 (E_RNA) where: Base-Base interactions energy: -611.297 where: short stacking energy: -250.919 Base-Backbone interact. energy: -1.509 local terms energy: -238.403362 where: bonds (distance) C4'-P energy: -50.008 bonds (distance) P-C4' energy: -45.979 flat angles C4'-P-C4' energy: -47.332 flat angles P-C4'-P energy: -33.004 tors. eta vs tors. theta energy: -62.081 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -829.861366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.861366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.511654 (E_RNA) where: Base-Base interactions energy: -583.943 where: short stacking energy: -236.599 Base-Backbone interact. energy: -1.308 local terms energy: -245.260709 where: bonds (distance) C4'-P energy: -42.898 bonds (distance) P-C4' energy: -49.717 flat angles C4'-P-C4' energy: -56.413 flat angles P-C4'-P energy: -34.612 tors. eta vs tors. theta energy: -61.622 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -794.804559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.804559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.911428 (E_RNA) where: Base-Base interactions energy: -572.325 where: short stacking energy: -228.315 Base-Backbone interact. energy: 1.021 local terms energy: -224.608265 where: bonds (distance) C4'-P energy: -47.223 bonds (distance) P-C4' energy: -39.471 flat angles C4'-P-C4' energy: -49.511 flat angles P-C4'-P energy: -30.085 tors. eta vs tors. theta energy: -58.319 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -758.857124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.857124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.332705 (E_RNA) where: Base-Base interactions energy: -545.371 where: short stacking energy: -229.756 Base-Backbone interact. energy: -2.083 local terms energy: -211.878944 where: bonds (distance) C4'-P energy: -39.720 bonds (distance) P-C4' energy: -37.480 flat angles C4'-P-C4' energy: -47.839 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -62.350 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -725.515565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.515565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.587696 (E_RNA) where: Base-Base interactions energy: -514.289 where: short stacking energy: -204.419 Base-Backbone interact. energy: -1.561 local terms energy: -210.737763 where: bonds (distance) C4'-P energy: -45.399 bonds (distance) P-C4' energy: -38.620 flat angles C4'-P-C4' energy: -46.368 flat angles P-C4'-P energy: -31.304 tors. eta vs tors. theta energy: -49.047 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -756.183726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.183726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.511009 (E_RNA) where: Base-Base interactions energy: -531.720 where: short stacking energy: -206.090 Base-Backbone interact. energy: -0.186 local terms energy: -224.605098 where: bonds (distance) C4'-P energy: -45.939 bonds (distance) P-C4' energy: -42.749 flat angles C4'-P-C4' energy: -50.267 flat angles P-C4'-P energy: -38.133 tors. eta vs tors. theta energy: -47.516 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -668.155063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.155063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.706070 (E_RNA) where: Base-Base interactions energy: -472.095 where: short stacking energy: -210.829 Base-Backbone interact. energy: -1.065 local terms energy: -196.545706 where: bonds (distance) C4'-P energy: -43.054 bonds (distance) P-C4' energy: -40.885 flat angles C4'-P-C4' energy: -41.381 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -46.748 Dist. restrs. and SS energy: 1.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -644.251298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.251298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.769159 (E_RNA) where: Base-Base interactions energy: -458.326 where: short stacking energy: -177.922 Base-Backbone interact. energy: -0.852 local terms energy: -187.591282 where: bonds (distance) C4'-P energy: -40.038 bonds (distance) P-C4' energy: -39.412 flat angles C4'-P-C4' energy: -41.746 flat angles P-C4'-P energy: -28.966 tors. eta vs tors. theta energy: -37.429 Dist. restrs. and SS energy: 2.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -885.657296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.657296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.621789 (E_RNA) where: Base-Base interactions energy: -620.045 where: short stacking energy: -263.638 Base-Backbone interact. energy: -1.493 local terms energy: -265.083933 where: bonds (distance) C4'-P energy: -42.266 bonds (distance) P-C4' energy: -56.030 flat angles C4'-P-C4' energy: -58.118 flat angles P-C4'-P energy: -38.837 tors. eta vs tors. theta energy: -69.832 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -878.386313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.386313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.334070 (E_RNA) where: Base-Base interactions energy: -632.308 where: short stacking energy: -256.770 Base-Backbone interact. energy: -1.618 local terms energy: -246.408397 where: bonds (distance) C4'-P energy: -40.814 bonds (distance) P-C4' energy: -48.039 flat angles C4'-P-C4' energy: -53.707 flat angles P-C4'-P energy: -35.460 tors. eta vs tors. theta energy: -68.389 Dist. restrs. and SS energy: 1.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -897.770321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.770321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.362945 (E_RNA) where: Base-Base interactions energy: -644.581 where: short stacking energy: -264.999 Base-Backbone interact. energy: -0.938 local terms energy: -252.843676 where: bonds (distance) C4'-P energy: -47.766 bonds (distance) P-C4' energy: -44.817 flat angles C4'-P-C4' energy: -53.749 flat angles P-C4'-P energy: -39.688 tors. eta vs tors. theta energy: -66.824 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -828.749447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.749447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.881112 (E_RNA) where: Base-Base interactions energy: -589.874 where: short stacking energy: -240.718 Base-Backbone interact. energy: -0.286 local terms energy: -239.720932 where: bonds (distance) C4'-P energy: -36.938 bonds (distance) P-C4' energy: -43.795 flat angles C4'-P-C4' energy: -52.755 flat angles P-C4'-P energy: -38.105 tors. eta vs tors. theta energy: -68.128 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -803.123452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.123452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.052575 (E_RNA) where: Base-Base interactions energy: -560.695 where: short stacking energy: -221.468 Base-Backbone interact. energy: -1.569 local terms energy: -241.788160 where: bonds (distance) C4'-P energy: -44.899 bonds (distance) P-C4' energy: -44.441 flat angles C4'-P-C4' energy: -59.534 flat angles P-C4'-P energy: -33.146 tors. eta vs tors. theta energy: -59.769 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -789.064242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.064242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.747216 (E_RNA) where: Base-Base interactions energy: -554.059 where: short stacking energy: -218.738 Base-Backbone interact. energy: -1.446 local terms energy: -234.242960 where: bonds (distance) C4'-P energy: -45.641 bonds (distance) P-C4' energy: -52.598 flat angles C4'-P-C4' energy: -47.439 flat angles P-C4'-P energy: -32.714 tors. eta vs tors. theta energy: -55.851 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -747.990003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.990003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.740276 (E_RNA) where: Base-Base interactions energy: -540.778 where: short stacking energy: -217.749 Base-Backbone interact. energy: -0.419 local terms energy: -207.543754 where: bonds (distance) C4'-P energy: -41.100 bonds (distance) P-C4' energy: -39.174 flat angles C4'-P-C4' energy: -53.759 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -49.553 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -710.910176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.910176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.303447 (E_RNA) where: Base-Base interactions energy: -478.352 where: short stacking energy: -203.270 Base-Backbone interact. energy: -2.276 local terms energy: -230.675322 where: bonds (distance) C4'-P energy: -50.307 bonds (distance) P-C4' energy: -39.053 flat angles C4'-P-C4' energy: -50.649 flat angles P-C4'-P energy: -34.239 tors. eta vs tors. theta energy: -56.427 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -643.868447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.868447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.861299 (E_RNA) where: Base-Base interactions energy: -448.370 where: short stacking energy: -201.160 Base-Backbone interact. energy: -0.155 local terms energy: -198.335769 where: bonds (distance) C4'-P energy: -42.112 bonds (distance) P-C4' energy: -38.432 flat angles C4'-P-C4' energy: -52.873 flat angles P-C4'-P energy: -27.347 tors. eta vs tors. theta energy: -37.571 Dist. restrs. and SS energy: 2.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -624.370806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.370806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.949568 (E_RNA) where: Base-Base interactions energy: -432.883 where: short stacking energy: -169.669 Base-Backbone interact. energy: -2.416 local terms energy: -189.650263 where: bonds (distance) C4'-P energy: -45.151 bonds (distance) P-C4' energy: -40.474 flat angles C4'-P-C4' energy: -43.155 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -35.540 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -917.378824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.378824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.775733 (E_RNA) where: Base-Base interactions energy: -659.864 where: short stacking energy: -268.228 Base-Backbone interact. energy: -1.596 local terms energy: -257.315144 where: bonds (distance) C4'-P energy: -36.955 bonds (distance) P-C4' energy: -55.265 flat angles C4'-P-C4' energy: -58.762 flat angles P-C4'-P energy: -36.415 tors. eta vs tors. theta energy: -69.919 Dist. restrs. and SS energy: 1.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -871.147751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.147751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.273342 (E_RNA) where: Base-Base interactions energy: -624.028 where: short stacking energy: -263.494 Base-Backbone interact. energy: -0.138 local terms energy: -248.106996 where: bonds (distance) C4'-P energy: -39.305 bonds (distance) P-C4' energy: -46.871 flat angles C4'-P-C4' energy: -55.740 flat angles P-C4'-P energy: -36.255 tors. eta vs tors. theta energy: -69.935 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -885.706876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.706876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.317362 (E_RNA) where: Base-Base interactions energy: -617.243 where: short stacking energy: -261.880 Base-Backbone interact. energy: -1.549 local terms energy: -267.524896 where: bonds (distance) C4'-P energy: -42.797 bonds (distance) P-C4' energy: -47.831 flat angles C4'-P-C4' energy: -60.919 flat angles P-C4'-P energy: -45.217 tors. eta vs tors. theta energy: -70.762 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -823.039083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.039083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.451019 (E_RNA) where: Base-Base interactions energy: -587.911 where: short stacking energy: -242.087 Base-Backbone interact. energy: -0.653 local terms energy: -234.886446 where: bonds (distance) C4'-P energy: -38.641 bonds (distance) P-C4' energy: -43.774 flat angles C4'-P-C4' energy: -54.643 flat angles P-C4'-P energy: -35.369 tors. eta vs tors. theta energy: -62.459 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -814.672010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.672010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.304961 (E_RNA) where: Base-Base interactions energy: -585.873 where: short stacking energy: -239.715 Base-Backbone interact. energy: -1.295 local terms energy: -228.136445 where: bonds (distance) C4'-P energy: -42.076 bonds (distance) P-C4' energy: -51.016 flat angles C4'-P-C4' energy: -41.439 flat angles P-C4'-P energy: -26.342 tors. eta vs tors. theta energy: -67.264 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -773.239210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.239210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.360516 (E_RNA) where: Base-Base interactions energy: -548.216 where: short stacking energy: -222.197 Base-Backbone interact. energy: -0.524 local terms energy: -225.621123 where: bonds (distance) C4'-P energy: -44.829 bonds (distance) P-C4' energy: -43.418 flat angles C4'-P-C4' energy: -49.358 flat angles P-C4'-P energy: -28.355 tors. eta vs tors. theta energy: -59.661 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -731.545956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.545956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.557293 (E_RNA) where: Base-Base interactions energy: -525.177 where: short stacking energy: -214.481 Base-Backbone interact. energy: -0.679 local terms energy: -206.700900 where: bonds (distance) C4'-P energy: -32.614 bonds (distance) P-C4' energy: -37.800 flat angles C4'-P-C4' energy: -53.943 flat angles P-C4'-P energy: -30.428 tors. eta vs tors. theta energy: -51.915 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -724.186072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.186072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.649272 (E_RNA) where: Base-Base interactions energy: -511.133 where: short stacking energy: -218.644 Base-Backbone interact. energy: -1.523 local terms energy: -211.993768 where: bonds (distance) C4'-P energy: -29.354 bonds (distance) P-C4' energy: -45.001 flat angles C4'-P-C4' energy: -49.654 flat angles P-C4'-P energy: -34.072 tors. eta vs tors. theta energy: -53.913 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -639.898016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.898016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.522963 (E_RNA) where: Base-Base interactions energy: -467.157 where: short stacking energy: -178.638 Base-Backbone interact. energy: -0.077 local terms energy: -174.288910 where: bonds (distance) C4'-P energy: -38.543 bonds (distance) P-C4' energy: -34.336 flat angles C4'-P-C4' energy: -36.659 flat angles P-C4'-P energy: -25.567 tors. eta vs tors. theta energy: -39.183 Dist. restrs. and SS energy: 1.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -604.965757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.965757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.780717 (E_RNA) where: Base-Base interactions energy: -425.948 where: short stacking energy: -169.345 Base-Backbone interact. energy: -0.695 local terms energy: -180.137380 where: bonds (distance) C4'-P energy: -47.084 bonds (distance) P-C4' energy: -37.097 flat angles C4'-P-C4' energy: -39.039 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -33.553 Dist. restrs. and SS energy: 1.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -906.568309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.568309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.811749 (E_RNA) where: Base-Base interactions energy: -648.791 where: short stacking energy: -257.162 Base-Backbone interact. energy: -0.697 local terms energy: -258.324423 where: bonds (distance) C4'-P energy: -43.318 bonds (distance) P-C4' energy: -51.443 flat angles C4'-P-C4' energy: -55.821 flat angles P-C4'-P energy: -39.248 tors. eta vs tors. theta energy: -68.494 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -864.830991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.830991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.115137 (E_RNA) where: Base-Base interactions energy: -634.036 where: short stacking energy: -266.489 Base-Backbone interact. energy: 0.568 local terms energy: -231.647483 where: bonds (distance) C4'-P energy: -44.710 bonds (distance) P-C4' energy: -37.853 flat angles C4'-P-C4' energy: -54.244 flat angles P-C4'-P energy: -29.982 tors. eta vs tors. theta energy: -64.859 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -848.213312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.213312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.403848 (E_RNA) where: Base-Base interactions energy: -586.388 where: short stacking energy: -248.504 Base-Backbone interact. energy: -0.719 local terms energy: -262.296228 where: bonds (distance) C4'-P energy: -48.429 bonds (distance) P-C4' energy: -43.833 flat angles C4'-P-C4' energy: -60.802 flat angles P-C4'-P energy: -39.399 tors. eta vs tors. theta energy: -69.833 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -835.024420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.024420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.723678 (E_RNA) where: Base-Base interactions energy: -587.856 where: short stacking energy: -243.971 Base-Backbone interact. energy: -0.289 local terms energy: -247.578088 where: bonds (distance) C4'-P energy: -42.582 bonds (distance) P-C4' energy: -50.162 flat angles C4'-P-C4' energy: -53.524 flat angles P-C4'-P energy: -37.203 tors. eta vs tors. theta energy: -64.107 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -795.492469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.492469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.332303 (E_RNA) where: Base-Base interactions energy: -560.050 where: short stacking energy: -230.355 Base-Backbone interact. energy: -0.331 local terms energy: -235.950991 where: bonds (distance) C4'-P energy: -44.886 bonds (distance) P-C4' energy: -43.154 flat angles C4'-P-C4' energy: -53.822 flat angles P-C4'-P energy: -34.324 tors. eta vs tors. theta energy: -59.764 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -761.507968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.507968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.534968 (E_RNA) where: Base-Base interactions energy: -538.843 where: short stacking energy: -219.490 Base-Backbone interact. energy: -1.290 local terms energy: -226.401910 where: bonds (distance) C4'-P energy: -41.958 bonds (distance) P-C4' energy: -42.087 flat angles C4'-P-C4' energy: -49.672 flat angles P-C4'-P energy: -33.643 tors. eta vs tors. theta energy: -59.042 Dist. restrs. and SS energy: 5.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -733.568387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.568387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.755957 (E_RNA) where: Base-Base interactions energy: -522.385 where: short stacking energy: -214.951 Base-Backbone interact. energy: -1.997 local terms energy: -209.373280 where: bonds (distance) C4'-P energy: -44.841 bonds (distance) P-C4' energy: -42.271 flat angles C4'-P-C4' energy: -49.884 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -48.547 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -699.334310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.334310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.980087 (E_RNA) where: Base-Base interactions energy: -497.878 where: short stacking energy: -213.500 Base-Backbone interact. energy: 0.150 local terms energy: -202.252222 where: bonds (distance) C4'-P energy: -38.199 bonds (distance) P-C4' energy: -32.694 flat angles C4'-P-C4' energy: -40.971 flat angles P-C4'-P energy: -33.937 tors. eta vs tors. theta energy: -56.451 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -653.924146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.924146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.485134 (E_RNA) where: Base-Base interactions energy: -470.016 where: short stacking energy: -186.101 Base-Backbone interact. energy: -0.903 local terms energy: -186.565959 where: bonds (distance) C4'-P energy: -40.652 bonds (distance) P-C4' energy: -38.680 flat angles C4'-P-C4' energy: -40.276 flat angles P-C4'-P energy: -20.634 tors. eta vs tors. theta energy: -46.324 Dist. restrs. and SS energy: 3.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -636.753691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.753691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.485611 (E_RNA) where: Base-Base interactions energy: -449.385 where: short stacking energy: -178.901 Base-Backbone interact. energy: -0.606 local terms energy: -189.494987 where: bonds (distance) C4'-P energy: -41.388 bonds (distance) P-C4' energy: -38.890 flat angles C4'-P-C4' energy: -41.083 flat angles P-C4'-P energy: -26.754 tors. eta vs tors. theta energy: -41.379 Dist. restrs. and SS energy: 2.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -899.718064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.718064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.952661 (E_RNA) where: Base-Base interactions energy: -644.554 where: short stacking energy: -257.315 Base-Backbone interact. energy: 1.701 local terms energy: -258.099464 where: bonds (distance) C4'-P energy: -54.262 bonds (distance) P-C4' energy: -47.009 flat angles C4'-P-C4' energy: -49.369 flat angles P-C4'-P energy: -37.404 tors. eta vs tors. theta energy: -70.055 Dist. restrs. and SS energy: 1.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -869.580439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.580439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.882477 (E_RNA) where: Base-Base interactions energy: -608.209 where: short stacking energy: -259.894 Base-Backbone interact. energy: -0.968 local terms energy: -260.705570 where: bonds (distance) C4'-P energy: -45.944 bonds (distance) P-C4' energy: -46.586 flat angles C4'-P-C4' energy: -57.081 flat angles P-C4'-P energy: -38.791 tors. eta vs tors. theta energy: -72.304 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -838.516594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.516594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.323259 (E_RNA) where: Base-Base interactions energy: -601.838 where: short stacking energy: -256.062 Base-Backbone interact. energy: -0.328 local terms energy: -238.157436 where: bonds (distance) C4'-P energy: -46.241 bonds (distance) P-C4' energy: -47.879 flat angles C4'-P-C4' energy: -45.407 flat angles P-C4'-P energy: -29.052 tors. eta vs tors. theta energy: -69.578 Dist. restrs. and SS energy: 1.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -838.340822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.340822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.303557 (E_RNA) where: Base-Base interactions energy: -599.141 where: short stacking energy: -237.841 Base-Backbone interact. energy: -0.526 local terms energy: -239.636619 where: bonds (distance) C4'-P energy: -47.779 bonds (distance) P-C4' energy: -49.139 flat angles C4'-P-C4' energy: -51.670 flat angles P-C4'-P energy: -31.831 tors. eta vs tors. theta energy: -59.217 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -795.185705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.185705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.476572 (E_RNA) where: Base-Base interactions energy: -571.587 where: short stacking energy: -224.707 Base-Backbone interact. energy: 1.020 local terms energy: -224.909599 where: bonds (distance) C4'-P energy: -47.564 bonds (distance) P-C4' energy: -41.360 flat angles C4'-P-C4' energy: -53.871 flat angles P-C4'-P energy: -27.164 tors. eta vs tors. theta energy: -54.950 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -732.295434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.295434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.354258 (E_RNA) where: Base-Base interactions energy: -534.009 where: short stacking energy: -215.567 Base-Backbone interact. energy: 1.382 local terms energy: -201.727363 where: bonds (distance) C4'-P energy: -36.437 bonds (distance) P-C4' energy: -42.499 flat angles C4'-P-C4' energy: -41.899 flat angles P-C4'-P energy: -27.764 tors. eta vs tors. theta energy: -53.129 Dist. restrs. and SS energy: 2.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -719.432104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.432104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.703841 (E_RNA) where: Base-Base interactions energy: -508.717 where: short stacking energy: -208.466 Base-Backbone interact. energy: 0.182 local terms energy: -211.168658 where: bonds (distance) C4'-P energy: -47.733 bonds (distance) P-C4' energy: -47.097 flat angles C4'-P-C4' energy: -44.204 flat angles P-C4'-P energy: -30.370 tors. eta vs tors. theta energy: -41.765 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -728.000760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.000760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.494253 (E_RNA) where: Base-Base interactions energy: -527.893 where: short stacking energy: -218.428 Base-Backbone interact. energy: 4.746 local terms energy: -205.347607 where: bonds (distance) C4'-P energy: -39.703 bonds (distance) P-C4' energy: -35.552 flat angles C4'-P-C4' energy: -45.754 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: -59.125 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -638.492933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.492933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.376142 (E_RNA) where: Base-Base interactions energy: -452.297 where: short stacking energy: -188.615 Base-Backbone interact. energy: -0.156 local terms energy: -188.923252 where: bonds (distance) C4'-P energy: -33.884 bonds (distance) P-C4' energy: -43.401 flat angles C4'-P-C4' energy: -39.609 flat angles P-C4'-P energy: -29.965 tors. eta vs tors. theta energy: -42.063 Dist. restrs. and SS energy: 2.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -654.324057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.324057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.196238 (E_RNA) where: Base-Base interactions energy: -479.746 where: short stacking energy: -180.818 Base-Backbone interact. energy: -1.561 local terms energy: -175.888863 where: bonds (distance) C4'-P energy: -41.748 bonds (distance) P-C4' energy: -33.376 flat angles C4'-P-C4' energy: -39.958 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -38.355 Dist. restrs. and SS energy: 2.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -890.322533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.322533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.205793 (E_RNA) where: Base-Base interactions energy: -624.475 where: short stacking energy: -271.399 Base-Backbone interact. energy: 0.092 local terms energy: -266.823327 where: bonds (distance) C4'-P energy: -46.158 bonds (distance) P-C4' energy: -50.960 flat angles C4'-P-C4' energy: -51.660 flat angles P-C4'-P energy: -42.627 tors. eta vs tors. theta energy: -75.419 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -866.876075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.876075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.363737 (E_RNA) where: Base-Base interactions energy: -603.825 where: short stacking energy: -252.103 Base-Backbone interact. energy: -0.839 local terms energy: -263.699536 where: bonds (distance) C4'-P energy: -54.359 bonds (distance) P-C4' energy: -48.281 flat angles C4'-P-C4' energy: -60.816 flat angles P-C4'-P energy: -35.373 tors. eta vs tors. theta energy: -64.871 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -849.696923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.696923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.545512 (E_RNA) where: Base-Base interactions energy: -611.780 where: short stacking energy: -261.309 Base-Backbone interact. energy: 1.110 local terms energy: -239.876062 where: bonds (distance) C4'-P energy: -45.145 bonds (distance) P-C4' energy: -39.731 flat angles C4'-P-C4' energy: -48.189 flat angles P-C4'-P energy: -32.055 tors. eta vs tors. theta energy: -74.756 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -832.265924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.265924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.940648 (E_RNA) where: Base-Base interactions energy: -598.780 where: short stacking energy: -240.677 Base-Backbone interact. energy: -0.201 local terms energy: -234.960265 where: bonds (distance) C4'-P energy: -45.036 bonds (distance) P-C4' energy: -45.838 flat angles C4'-P-C4' energy: -48.588 flat angles P-C4'-P energy: -32.707 tors. eta vs tors. theta energy: -62.790 Dist. restrs. and SS energy: 1.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -812.471610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.471610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.942263 (E_RNA) where: Base-Base interactions energy: -577.965 where: short stacking energy: -227.533 Base-Backbone interact. energy: 0.055 local terms energy: -235.032605 where: bonds (distance) C4'-P energy: -49.620 bonds (distance) P-C4' energy: -45.795 flat angles C4'-P-C4' energy: -50.681 flat angles P-C4'-P energy: -34.449 tors. eta vs tors. theta energy: -54.488 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -752.431414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.431414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.563717 (E_RNA) where: Base-Base interactions energy: -557.423 where: short stacking energy: -243.674 Base-Backbone interact. energy: -1.091 local terms energy: -196.049183 where: bonds (distance) C4'-P energy: -34.826 bonds (distance) P-C4' energy: -31.384 flat angles C4'-P-C4' energy: -44.661 flat angles P-C4'-P energy: -32.924 tors. eta vs tors. theta energy: -52.254 Dist. restrs. and SS energy: 2.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -736.780025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.780025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.304263 (E_RNA) where: Base-Base interactions energy: -531.911 where: short stacking energy: -210.236 Base-Backbone interact. energy: 0.444 local terms energy: -206.836869 where: bonds (distance) C4'-P energy: -43.123 bonds (distance) P-C4' energy: -36.318 flat angles C4'-P-C4' energy: -40.130 flat angles P-C4'-P energy: -35.021 tors. eta vs tors. theta energy: -52.245 Dist. restrs. and SS energy: 1.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -742.688537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.688537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.473830 (E_RNA) where: Base-Base interactions energy: -513.409 where: short stacking energy: -209.183 Base-Backbone interact. energy: -0.592 local terms energy: -229.472777 where: bonds (distance) C4'-P energy: -42.946 bonds (distance) P-C4' energy: -53.436 flat angles C4'-P-C4' energy: -50.504 flat angles P-C4'-P energy: -31.493 tors. eta vs tors. theta energy: -51.094 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -673.266530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.266530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.694645 (E_RNA) where: Base-Base interactions energy: -466.014 where: short stacking energy: -188.046 Base-Backbone interact. energy: -1.752 local terms energy: -208.928021 where: bonds (distance) C4'-P energy: -37.590 bonds (distance) P-C4' energy: -42.888 flat angles C4'-P-C4' energy: -49.703 flat angles P-C4'-P energy: -31.816 tors. eta vs tors. theta energy: -46.932 Dist. restrs. and SS energy: 3.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -661.464649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.464649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.247547 (E_RNA) where: Base-Base interactions energy: -476.788 where: short stacking energy: -192.651 Base-Backbone interact. energy: -0.785 local terms energy: -185.673806 where: bonds (distance) C4'-P energy: -42.673 bonds (distance) P-C4' energy: -39.268 flat angles C4'-P-C4' energy: -35.081 flat angles P-C4'-P energy: -33.490 tors. eta vs tors. theta energy: -35.162 Dist. restrs. and SS energy: 1.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -894.047702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.047702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.605914 (E_RNA) where: Base-Base interactions energy: -636.625 where: short stacking energy: -260.807 Base-Backbone interact. energy: -0.877 local terms energy: -257.104024 where: bonds (distance) C4'-P energy: -44.002 bonds (distance) P-C4' energy: -55.010 flat angles C4'-P-C4' energy: -56.405 flat angles P-C4'-P energy: -32.740 tors. eta vs tors. theta energy: -68.948 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -877.865976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.865976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.237853 (E_RNA) where: Base-Base interactions energy: -613.893 where: short stacking energy: -251.937 Base-Backbone interact. energy: -0.557 local terms energy: -263.787911 where: bonds (distance) C4'-P energy: -48.153 bonds (distance) P-C4' energy: -51.608 flat angles C4'-P-C4' energy: -58.142 flat angles P-C4'-P energy: -36.027 tors. eta vs tors. theta energy: -69.858 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -847.601306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.601306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.272771 (E_RNA) where: Base-Base interactions energy: -602.631 where: short stacking energy: -251.869 Base-Backbone interact. energy: 2.120 local terms energy: -247.761277 where: bonds (distance) C4'-P energy: -43.630 bonds (distance) P-C4' energy: -55.689 flat angles C4'-P-C4' energy: -50.677 flat angles P-C4'-P energy: -30.777 tors. eta vs tors. theta energy: -66.987 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -847.761546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.761546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.476459 (E_RNA) where: Base-Base interactions energy: -605.060 where: short stacking energy: -257.525 Base-Backbone interact. energy: -0.362 local terms energy: -243.053854 where: bonds (distance) C4'-P energy: -37.345 bonds (distance) P-C4' energy: -48.620 flat angles C4'-P-C4' energy: -51.443 flat angles P-C4'-P energy: -35.854 tors. eta vs tors. theta energy: -69.792 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -831.035771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.035771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.908380 (E_RNA) where: Base-Base interactions energy: -595.652 where: short stacking energy: -246.301 Base-Backbone interact. energy: -0.482 local terms energy: -235.773836 where: bonds (distance) C4'-P energy: -41.523 bonds (distance) P-C4' energy: -44.365 flat angles C4'-P-C4' energy: -52.568 flat angles P-C4'-P energy: -34.040 tors. eta vs tors. theta energy: -63.278 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -750.427637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.427637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.930809 (E_RNA) where: Base-Base interactions energy: -549.621 where: short stacking energy: -223.667 Base-Backbone interact. energy: -3.100 local terms energy: -198.210166 where: bonds (distance) C4'-P energy: -38.815 bonds (distance) P-C4' energy: -36.196 flat angles C4'-P-C4' energy: -48.982 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -50.786 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -732.642418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.642418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.602061 (E_RNA) where: Base-Base interactions energy: -521.637 where: short stacking energy: -212.960 Base-Backbone interact. energy: -1.033 local terms energy: -210.931954 where: bonds (distance) C4'-P energy: -44.458 bonds (distance) P-C4' energy: -42.238 flat angles C4'-P-C4' energy: -47.835 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -50.880 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -731.106822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.106822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.550068 (E_RNA) where: Base-Base interactions energy: -520.043 where: short stacking energy: -214.307 Base-Backbone interact. energy: 1.146 local terms energy: -212.652611 where: bonds (distance) C4'-P energy: -48.798 bonds (distance) P-C4' energy: -36.767 flat angles C4'-P-C4' energy: -41.459 flat angles P-C4'-P energy: -29.974 tors. eta vs tors. theta energy: -55.654 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -683.803229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.803229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.968087 (E_RNA) where: Base-Base interactions energy: -473.815 where: short stacking energy: -186.620 Base-Backbone interact. energy: -1.313 local terms energy: -209.839698 where: bonds (distance) C4'-P energy: -50.361 bonds (distance) P-C4' energy: -38.349 flat angles C4'-P-C4' energy: -45.886 flat angles P-C4'-P energy: -34.871 tors. eta vs tors. theta energy: -40.374 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -648.422678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.422678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.908465 (E_RNA) where: Base-Base interactions energy: -456.661 where: short stacking energy: -186.532 Base-Backbone interact. energy: 0.314 local terms energy: -195.561835 where: bonds (distance) C4'-P energy: -39.937 bonds (distance) P-C4' energy: -44.974 flat angles C4'-P-C4' energy: -43.491 flat angles P-C4'-P energy: -28.256 tors. eta vs tors. theta energy: -38.905 Dist. restrs. and SS energy: 3.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -898.579218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.579218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.806072 (E_RNA) where: Base-Base interactions energy: -626.752 where: short stacking energy: -267.090 Base-Backbone interact. energy: -1.872 local terms energy: -270.181818 where: bonds (distance) C4'-P energy: -47.410 bonds (distance) P-C4' energy: -54.807 flat angles C4'-P-C4' energy: -55.261 flat angles P-C4'-P energy: -38.851 tors. eta vs tors. theta energy: -73.853 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -869.849730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.849730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.318046 (E_RNA) where: Base-Base interactions energy: -612.984 where: short stacking energy: -254.744 Base-Backbone interact. energy: 0.157 local terms energy: -257.490877 where: bonds (distance) C4'-P energy: -46.706 bonds (distance) P-C4' energy: -50.988 flat angles C4'-P-C4' energy: -57.348 flat angles P-C4'-P energy: -29.555 tors. eta vs tors. theta energy: -72.894 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -867.452745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.452745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.776055 (E_RNA) where: Base-Base interactions energy: -618.260 where: short stacking energy: -256.888 Base-Backbone interact. energy: -0.300 local terms energy: -249.216470 where: bonds (distance) C4'-P energy: -40.999 bonds (distance) P-C4' energy: -54.102 flat angles C4'-P-C4' energy: -53.008 flat angles P-C4'-P energy: -41.187 tors. eta vs tors. theta energy: -59.922 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -853.018387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.018387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.515912 (E_RNA) where: Base-Base interactions energy: -605.154 where: short stacking energy: -249.303 Base-Backbone interact. energy: -1.594 local terms energy: -247.767273 where: bonds (distance) C4'-P energy: -30.223 bonds (distance) P-C4' energy: -46.370 flat angles C4'-P-C4' energy: -60.414 flat angles P-C4'-P energy: -42.743 tors. eta vs tors. theta energy: -68.016 Dist. restrs. and SS energy: 1.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -805.314491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.314491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.979957 (E_RNA) where: Base-Base interactions energy: -581.513 where: short stacking energy: -241.227 Base-Backbone interact. energy: -1.002 local terms energy: -224.464904 where: bonds (distance) C4'-P energy: -32.423 bonds (distance) P-C4' energy: -46.600 flat angles C4'-P-C4' energy: -51.299 flat angles P-C4'-P energy: -36.344 tors. eta vs tors. theta energy: -57.799 Dist. restrs. and SS energy: 1.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -784.590094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.590094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.157208 (E_RNA) where: Base-Base interactions energy: -541.064 where: short stacking energy: -207.808 Base-Backbone interact. energy: -0.056 local terms energy: -245.037463 where: bonds (distance) C4'-P energy: -51.547 bonds (distance) P-C4' energy: -46.949 flat angles C4'-P-C4' energy: -49.445 flat angles P-C4'-P energy: -39.508 tors. eta vs tors. theta energy: -57.589 Dist. restrs. and SS energy: 1.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -740.836789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.836789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.012565 (E_RNA) where: Base-Base interactions energy: -530.213 where: short stacking energy: -222.627 Base-Backbone interact. energy: -1.512 local terms energy: -209.287312 where: bonds (distance) C4'-P energy: -40.739 bonds (distance) P-C4' energy: -37.957 flat angles C4'-P-C4' energy: -48.310 flat angles P-C4'-P energy: -36.941 tors. eta vs tors. theta energy: -45.341 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -695.190822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.190822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.064826 (E_RNA) where: Base-Base interactions energy: -505.666 where: short stacking energy: -188.148 Base-Backbone interact. energy: -0.903 local terms energy: -189.495737 where: bonds (distance) C4'-P energy: -46.308 bonds (distance) P-C4' energy: -32.894 flat angles C4'-P-C4' energy: -42.671 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -44.195 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -684.826727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.826727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.374250 (E_RNA) where: Base-Base interactions energy: -496.393 where: short stacking energy: -191.263 Base-Backbone interact. energy: 1.982 local terms energy: -190.963958 where: bonds (distance) C4'-P energy: -35.491 bonds (distance) P-C4' energy: -46.385 flat angles C4'-P-C4' energy: -38.935 flat angles P-C4'-P energy: -28.550 tors. eta vs tors. theta energy: -41.604 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -635.644678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.644678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.437912 (E_RNA) where: Base-Base interactions energy: -482.082 where: short stacking energy: -183.435 Base-Backbone interact. energy: 1.295 local terms energy: -155.650070 where: bonds (distance) C4'-P energy: -32.967 bonds (distance) P-C4' energy: -38.514 flat angles C4'-P-C4' energy: -35.710 flat angles P-C4'-P energy: -10.706 tors. eta vs tors. theta energy: -37.754 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -887.515605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.515605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.227358 (E_RNA) where: Base-Base interactions energy: -641.173 where: short stacking energy: -257.351 Base-Backbone interact. energy: -0.114 local terms energy: -246.940611 where: bonds (distance) C4'-P energy: -35.001 bonds (distance) P-C4' energy: -47.395 flat angles C4'-P-C4' energy: -52.781 flat angles P-C4'-P energy: -37.610 tors. eta vs tors. theta energy: -74.153 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -865.519445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.519445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.575624 (E_RNA) where: Base-Base interactions energy: -629.049 where: short stacking energy: -246.403 Base-Backbone interact. energy: -0.415 local terms energy: -237.112137 where: bonds (distance) C4'-P energy: -43.402 bonds (distance) P-C4' energy: -48.131 flat angles C4'-P-C4' energy: -45.276 flat angles P-C4'-P energy: -39.835 tors. eta vs tors. theta energy: -60.467 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -863.467542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.467542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.762492 (E_RNA) where: Base-Base interactions energy: -624.097 where: short stacking energy: -261.113 Base-Backbone interact. energy: -0.369 local terms energy: -239.296060 where: bonds (distance) C4'-P energy: -38.723 bonds (distance) P-C4' energy: -41.516 flat angles C4'-P-C4' energy: -57.879 flat angles P-C4'-P energy: -34.380 tors. eta vs tors. theta energy: -66.797 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -853.196228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.196228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.248493 (E_RNA) where: Base-Base interactions energy: -615.430 where: short stacking energy: -245.786 Base-Backbone interact. energy: -2.477 local terms energy: -236.341249 where: bonds (distance) C4'-P energy: -45.263 bonds (distance) P-C4' energy: -45.396 flat angles C4'-P-C4' energy: -50.906 flat angles P-C4'-P energy: -35.140 tors. eta vs tors. theta energy: -59.637 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -811.192236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.192236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.368594 (E_RNA) where: Base-Base interactions energy: -569.437 where: short stacking energy: -237.492 Base-Backbone interact. energy: 5.029 local terms energy: -247.960477 where: bonds (distance) C4'-P energy: -42.873 bonds (distance) P-C4' energy: -47.727 flat angles C4'-P-C4' energy: -56.787 flat angles P-C4'-P energy: -32.410 tors. eta vs tors. theta energy: -68.164 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -759.948826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.948826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.523344 (E_RNA) where: Base-Base interactions energy: -536.202 where: short stacking energy: -212.465 Base-Backbone interact. energy: -1.516 local terms energy: -223.805020 where: bonds (distance) C4'-P energy: -38.260 bonds (distance) P-C4' energy: -44.863 flat angles C4'-P-C4' energy: -45.817 flat angles P-C4'-P energy: -36.948 tors. eta vs tors. theta energy: -57.918 Dist. restrs. and SS energy: 1.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -730.031405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.031405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.330630 (E_RNA) where: Base-Base interactions energy: -531.285 where: short stacking energy: -213.693 Base-Backbone interact. energy: 1.762 local terms energy: -202.807897 where: bonds (distance) C4'-P energy: -25.757 bonds (distance) P-C4' energy: -42.868 flat angles C4'-P-C4' energy: -49.780 flat angles P-C4'-P energy: -33.496 tors. eta vs tors. theta energy: -50.907 Dist. restrs. and SS energy: 2.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -714.987859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.987859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.819610 (E_RNA) where: Base-Base interactions energy: -516.851 where: short stacking energy: -209.553 Base-Backbone interact. energy: -1.512 local terms energy: -197.457131 where: bonds (distance) C4'-P energy: -43.758 bonds (distance) P-C4' energy: -40.688 flat angles C4'-P-C4' energy: -41.977 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -49.022 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -636.469718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.469718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.824021 (E_RNA) where: Base-Base interactions energy: -462.520 where: short stacking energy: -190.936 Base-Backbone interact. energy: 0.567 local terms energy: -174.871388 where: bonds (distance) C4'-P energy: -39.908 bonds (distance) P-C4' energy: -33.052 flat angles C4'-P-C4' energy: -39.864 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: -37.284 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -673.291756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.291756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.375425 (E_RNA) where: Base-Base interactions energy: -483.877 where: short stacking energy: -195.406 Base-Backbone interact. energy: 0.556 local terms energy: -191.054073 where: bonds (distance) C4'-P energy: -38.760 bonds (distance) P-C4' energy: -30.677 flat angles C4'-P-C4' energy: -40.569 flat angles P-C4'-P energy: -35.251 tors. eta vs tors. theta energy: -45.797 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -908.882301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.882301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.395212 (E_RNA) where: Base-Base interactions energy: -646.954 where: short stacking energy: -262.764 Base-Backbone interact. energy: -3.269 local terms energy: -259.172625 where: bonds (distance) C4'-P energy: -38.381 bonds (distance) P-C4' energy: -48.042 flat angles C4'-P-C4' energy: -54.206 flat angles P-C4'-P energy: -43.381 tors. eta vs tors. theta energy: -75.163 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -889.437493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.437493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.638635 (E_RNA) where: Base-Base interactions energy: -628.710 where: short stacking energy: -270.032 Base-Backbone interact. energy: -1.227 local terms energy: -260.701206 where: bonds (distance) C4'-P energy: -52.766 bonds (distance) P-C4' energy: -44.751 flat angles C4'-P-C4' energy: -54.671 flat angles P-C4'-P energy: -38.839 tors. eta vs tors. theta energy: -69.674 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -852.814420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.814420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.292767 (E_RNA) where: Base-Base interactions energy: -616.028 where: short stacking energy: -246.737 Base-Backbone interact. energy: 0.052 local terms energy: -237.317212 where: bonds (distance) C4'-P energy: -44.708 bonds (distance) P-C4' energy: -49.442 flat angles C4'-P-C4' energy: -47.264 flat angles P-C4'-P energy: -34.635 tors. eta vs tors. theta energy: -61.269 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -818.117827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.117827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.741264 (E_RNA) where: Base-Base interactions energy: -584.751 where: short stacking energy: -236.031 Base-Backbone interact. energy: -2.380 local terms energy: -231.609815 where: bonds (distance) C4'-P energy: -41.146 bonds (distance) P-C4' energy: -40.846 flat angles C4'-P-C4' energy: -53.575 flat angles P-C4'-P energy: -32.109 tors. eta vs tors. theta energy: -63.933 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -814.355059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.355059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.122191 (E_RNA) where: Base-Base interactions energy: -576.441 where: short stacking energy: -247.454 Base-Backbone interact. energy: -1.456 local terms energy: -237.225184 where: bonds (distance) C4'-P energy: -50.278 bonds (distance) P-C4' energy: -48.937 flat angles C4'-P-C4' energy: -47.488 flat angles P-C4'-P energy: -33.990 tors. eta vs tors. theta energy: -56.532 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -775.121260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.121260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.751046 (E_RNA) where: Base-Base interactions energy: -556.470 where: short stacking energy: -228.501 Base-Backbone interact. energy: 1.792 local terms energy: -222.072718 where: bonds (distance) C4'-P energy: -38.827 bonds (distance) P-C4' energy: -41.692 flat angles C4'-P-C4' energy: -50.231 flat angles P-C4'-P energy: -33.204 tors. eta vs tors. theta energy: -58.119 Dist. restrs. and SS energy: 1.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -708.415246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.415246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.763853 (E_RNA) where: Base-Base interactions energy: -501.536 where: short stacking energy: -215.454 Base-Backbone interact. energy: -1.804 local terms energy: -207.424056 where: bonds (distance) C4'-P energy: -39.513 bonds (distance) P-C4' energy: -37.205 flat angles C4'-P-C4' energy: -52.849 flat angles P-C4'-P energy: -28.088 tors. eta vs tors. theta energy: -49.769 Dist. restrs. and SS energy: 2.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -691.142349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.142349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.866952 (E_RNA) where: Base-Base interactions energy: -500.306 where: short stacking energy: -207.707 Base-Backbone interact. energy: -0.702 local terms energy: -191.858877 where: bonds (distance) C4'-P energy: -34.769 bonds (distance) P-C4' energy: -34.173 flat angles C4'-P-C4' energy: -49.240 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -49.213 Dist. restrs. and SS energy: 1.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -706.438520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.438520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.774575 (E_RNA) where: Base-Base interactions energy: -504.598 where: short stacking energy: -198.141 Base-Backbone interact. energy: -1.101 local terms energy: -201.075841 where: bonds (distance) C4'-P energy: -44.207 bonds (distance) P-C4' energy: -39.272 flat angles C4'-P-C4' energy: -46.072 flat angles P-C4'-P energy: -25.750 tors. eta vs tors. theta energy: -45.775 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -672.179091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.179091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.277293 (E_RNA) where: Base-Base interactions energy: -492.005 where: short stacking energy: -190.213 Base-Backbone interact. energy: -0.211 local terms energy: -180.061251 where: bonds (distance) C4'-P energy: -32.079 bonds (distance) P-C4' energy: -42.405 flat angles C4'-P-C4' energy: -39.666 flat angles P-C4'-P energy: -27.223 tors. eta vs tors. theta energy: -38.688 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -905.862304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.862304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.786757 (E_RNA) where: Base-Base interactions energy: -631.852 where: short stacking energy: -270.981 Base-Backbone interact. energy: -0.982 local terms energy: -273.953359 where: bonds (distance) C4'-P energy: -48.298 bonds (distance) P-C4' energy: -53.327 flat angles C4'-P-C4' energy: -58.898 flat angles P-C4'-P energy: -36.385 tors. eta vs tors. theta energy: -77.045 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -866.156291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.156291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.046984 (E_RNA) where: Base-Base interactions energy: -611.651 where: short stacking energy: -247.943 Base-Backbone interact. energy: -1.590 local terms energy: -253.805769 where: bonds (distance) C4'-P energy: -46.108 bonds (distance) P-C4' energy: -48.582 flat angles C4'-P-C4' energy: -51.831 flat angles P-C4'-P energy: -38.290 tors. eta vs tors. theta energy: -68.995 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -847.723900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.723900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.198860 (E_RNA) where: Base-Base interactions energy: -602.943 where: short stacking energy: -250.562 Base-Backbone interact. energy: 0.170 local terms energy: -245.426124 where: bonds (distance) C4'-P energy: -40.664 bonds (distance) P-C4' energy: -49.930 flat angles C4'-P-C4' energy: -54.278 flat angles P-C4'-P energy: -29.649 tors. eta vs tors. theta energy: -70.905 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -829.978185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.978185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.306267 (E_RNA) where: Base-Base interactions energy: -600.288 where: short stacking energy: -233.026 Base-Backbone interact. energy: 0.688 local terms energy: -230.706498 where: bonds (distance) C4'-P energy: -45.776 bonds (distance) P-C4' energy: -40.037 flat angles C4'-P-C4' energy: -44.013 flat angles P-C4'-P energy: -42.084 tors. eta vs tors. theta energy: -58.797 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -809.949639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.949639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.961142 (E_RNA) where: Base-Base interactions energy: -568.654 where: short stacking energy: -247.730 Base-Backbone interact. energy: -0.531 local terms energy: -241.776057 where: bonds (distance) C4'-P energy: -36.664 bonds (distance) P-C4' energy: -49.658 flat angles C4'-P-C4' energy: -51.246 flat angles P-C4'-P energy: -35.811 tors. eta vs tors. theta energy: -68.396 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -796.159267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.159267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.867052 (E_RNA) where: Base-Base interactions energy: -574.028 where: short stacking energy: -240.547 Base-Backbone interact. energy: -0.384 local terms energy: -222.455913 where: bonds (distance) C4'-P energy: -41.760 bonds (distance) P-C4' energy: -45.240 flat angles C4'-P-C4' energy: -45.623 flat angles P-C4'-P energy: -34.079 tors. eta vs tors. theta energy: -55.754 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -728.537064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.537064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.632966 (E_RNA) where: Base-Base interactions energy: -521.751 where: short stacking energy: -219.978 Base-Backbone interact. energy: 0.265 local terms energy: -208.146639 where: bonds (distance) C4'-P energy: -34.036 bonds (distance) P-C4' energy: -35.826 flat angles C4'-P-C4' energy: -52.694 flat angles P-C4'-P energy: -30.146 tors. eta vs tors. theta energy: -55.444 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -718.568767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.568767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.785793 (E_RNA) where: Base-Base interactions energy: -509.632 where: short stacking energy: -205.703 Base-Backbone interact. energy: -1.410 local terms energy: -209.743953 where: bonds (distance) C4'-P energy: -39.527 bonds (distance) P-C4' energy: -43.010 flat angles C4'-P-C4' energy: -42.489 flat angles P-C4'-P energy: -33.923 tors. eta vs tors. theta energy: -50.796 Dist. restrs. and SS energy: 2.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -683.277670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.277670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.368423 (E_RNA) where: Base-Base interactions energy: -482.691 where: short stacking energy: -196.546 Base-Backbone interact. energy: -0.072 local terms energy: -201.605445 where: bonds (distance) C4'-P energy: -42.258 bonds (distance) P-C4' energy: -38.033 flat angles C4'-P-C4' energy: -43.650 flat angles P-C4'-P energy: -29.858 tors. eta vs tors. theta energy: -47.806 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -655.454721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.454721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.215575 (E_RNA) where: Base-Base interactions energy: -465.833 where: short stacking energy: -191.110 Base-Backbone interact. energy: -0.777 local terms energy: -189.605663 where: bonds (distance) C4'-P energy: -44.661 bonds (distance) P-C4' energy: -43.026 flat angles C4'-P-C4' energy: -41.753 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -37.580 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -890.188953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.188953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.596014 (E_RNA) where: Base-Base interactions energy: -625.190 where: short stacking energy: -261.642 Base-Backbone interact. energy: 0.986 local terms energy: -268.392329 where: bonds (distance) C4'-P energy: -45.306 bonds (distance) P-C4' energy: -51.204 flat angles C4'-P-C4' energy: -60.560 flat angles P-C4'-P energy: -38.287 tors. eta vs tors. theta energy: -73.035 Dist. restrs. and SS energy: 2.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -877.323054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.323054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.863543 (E_RNA) where: Base-Base interactions energy: -619.731 where: short stacking energy: -241.466 Base-Backbone interact. energy: -1.873 local terms energy: -258.259416 where: bonds (distance) C4'-P energy: -49.828 bonds (distance) P-C4' energy: -51.053 flat angles C4'-P-C4' energy: -49.595 flat angles P-C4'-P energy: -35.142 tors. eta vs tors. theta energy: -72.641 Dist. restrs. and SS energy: 2.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -853.683010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.683010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.861124 (E_RNA) where: Base-Base interactions energy: -606.486 where: short stacking energy: -257.589 Base-Backbone interact. energy: -0.669 local terms energy: -246.705698 where: bonds (distance) C4'-P energy: -43.545 bonds (distance) P-C4' energy: -45.013 flat angles C4'-P-C4' energy: -55.104 flat angles P-C4'-P energy: -32.913 tors. eta vs tors. theta energy: -70.131 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -811.049793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.049793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.480809 (E_RNA) where: Base-Base interactions energy: -574.263 where: short stacking energy: -238.955 Base-Backbone interact. energy: -0.413 local terms energy: -236.804668 where: bonds (distance) C4'-P energy: -40.417 bonds (distance) P-C4' energy: -44.994 flat angles C4'-P-C4' energy: -55.097 flat angles P-C4'-P energy: -41.295 tors. eta vs tors. theta energy: -55.001 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -809.575304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.575304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.545002 (E_RNA) where: Base-Base interactions energy: -578.871 where: short stacking energy: -223.073 Base-Backbone interact. energy: -0.785 local terms energy: -230.888830 where: bonds (distance) C4'-P energy: -40.797 bonds (distance) P-C4' energy: -46.976 flat angles C4'-P-C4' energy: -51.097 flat angles P-C4'-P energy: -30.325 tors. eta vs tors. theta energy: -61.693 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -793.977107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.977107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.509141 (E_RNA) where: Base-Base interactions energy: -575.750 where: short stacking energy: -234.482 Base-Backbone interact. energy: -1.033 local terms energy: -217.726931 where: bonds (distance) C4'-P energy: -48.640 bonds (distance) P-C4' energy: -36.276 flat angles C4'-P-C4' energy: -46.905 flat angles P-C4'-P energy: -27.871 tors. eta vs tors. theta energy: -58.036 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -701.033398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.033398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.078073 (E_RNA) where: Base-Base interactions energy: -503.941 where: short stacking energy: -198.809 Base-Backbone interact. energy: -1.145 local terms energy: -197.991643 where: bonds (distance) C4'-P energy: -35.992 bonds (distance) P-C4' energy: -49.376 flat angles C4'-P-C4' energy: -44.367 flat angles P-C4'-P energy: -30.116 tors. eta vs tors. theta energy: -38.140 Dist. restrs. and SS energy: 2.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -693.811958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.811958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.809763 (E_RNA) where: Base-Base interactions energy: -506.244 where: short stacking energy: -199.201 Base-Backbone interact. energy: 3.702 local terms energy: -195.268741 where: bonds (distance) C4'-P energy: -43.325 bonds (distance) P-C4' energy: -35.566 flat angles C4'-P-C4' energy: -41.603 flat angles P-C4'-P energy: -29.306 tors. eta vs tors. theta energy: -45.469 Dist. restrs. and SS energy: 3.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -720.374283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.374283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.188086 (E_RNA) where: Base-Base interactions energy: -530.778 where: short stacking energy: -212.563 Base-Backbone interact. energy: 1.060 local terms energy: -191.469999 where: bonds (distance) C4'-P energy: -33.552 bonds (distance) P-C4' energy: -44.837 flat angles C4'-P-C4' energy: -36.840 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -53.070 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -677.210549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.210549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.991631 (E_RNA) where: Base-Base interactions energy: -487.567 where: short stacking energy: -203.494 Base-Backbone interact. energy: 2.790 local terms energy: -193.215193 where: bonds (distance) C4'-P energy: -40.945 bonds (distance) P-C4' energy: -39.693 flat angles C4'-P-C4' energy: -38.352 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -51.697 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -902.654495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.654495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.632482 (E_RNA) where: Base-Base interactions energy: -631.433 where: short stacking energy: -261.774 Base-Backbone interact. energy: -2.500 local terms energy: -269.699098 where: bonds (distance) C4'-P energy: -50.150 bonds (distance) P-C4' energy: -49.430 flat angles C4'-P-C4' energy: -59.822 flat angles P-C4'-P energy: -40.132 tors. eta vs tors. theta energy: -70.165 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -893.398611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.398611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.902749 (E_RNA) where: Base-Base interactions energy: -628.700 where: short stacking energy: -254.532 Base-Backbone interact. energy: -1.789 local terms energy: -263.414012 where: bonds (distance) C4'-P energy: -49.429 bonds (distance) P-C4' energy: -47.983 flat angles C4'-P-C4' energy: -56.878 flat angles P-C4'-P energy: -38.322 tors. eta vs tors. theta energy: -70.801 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -847.916983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.916983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.917792 (E_RNA) where: Base-Base interactions energy: -605.603 where: short stacking energy: -254.241 Base-Backbone interact. energy: -1.639 local terms energy: -241.676360 where: bonds (distance) C4'-P energy: -38.764 bonds (distance) P-C4' energy: -38.500 flat angles C4'-P-C4' energy: -53.276 flat angles P-C4'-P energy: -34.301 tors. eta vs tors. theta energy: -76.836 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -820.612132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.612132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.271222 (E_RNA) where: Base-Base interactions energy: -581.395 where: short stacking energy: -232.831 Base-Backbone interact. energy: -0.718 local terms energy: -239.157688 where: bonds (distance) C4'-P energy: -40.590 bonds (distance) P-C4' energy: -49.642 flat angles C4'-P-C4' energy: -48.225 flat angles P-C4'-P energy: -38.719 tors. eta vs tors. theta energy: -61.982 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -792.475888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.475888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.598534 (E_RNA) where: Base-Base interactions energy: -561.640 where: short stacking energy: -229.339 Base-Backbone interact. energy: 0.152 local terms energy: -234.111131 where: bonds (distance) C4'-P energy: -47.501 bonds (distance) P-C4' energy: -48.320 flat angles C4'-P-C4' energy: -51.997 flat angles P-C4'-P energy: -27.008 tors. eta vs tors. theta energy: -59.286 Dist. restrs. and SS energy: 3.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -774.010663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.010663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.394126 (E_RNA) where: Base-Base interactions energy: -560.041 where: short stacking energy: -232.118 Base-Backbone interact. energy: -1.302 local terms energy: -213.051826 where: bonds (distance) C4'-P energy: -34.992 bonds (distance) P-C4' energy: -45.810 flat angles C4'-P-C4' energy: -43.734 flat angles P-C4'-P energy: -32.567 tors. eta vs tors. theta energy: -55.949 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -692.181946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.181946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.105354 (E_RNA) where: Base-Base interactions energy: -499.018 where: short stacking energy: -213.128 Base-Backbone interact. energy: 5.377 local terms energy: -201.464363 where: bonds (distance) C4'-P energy: -39.162 bonds (distance) P-C4' energy: -46.139 flat angles C4'-P-C4' energy: -37.081 flat angles P-C4'-P energy: -30.728 tors. eta vs tors. theta energy: -48.354 Dist. restrs. and SS energy: 2.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -690.891113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.891113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.718726 (E_RNA) where: Base-Base interactions energy: -486.016 where: short stacking energy: -206.700 Base-Backbone interact. energy: 3.297 local terms energy: -208.999295 where: bonds (distance) C4'-P energy: -43.251 bonds (distance) P-C4' energy: -37.354 flat angles C4'-P-C4' energy: -45.220 flat angles P-C4'-P energy: -32.794 tors. eta vs tors. theta energy: -50.380 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -679.277127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.277127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.771260 (E_RNA) where: Base-Base interactions energy: -483.919 where: short stacking energy: -200.968 Base-Backbone interact. energy: -1.008 local terms energy: -194.843365 where: bonds (distance) C4'-P energy: -35.159 bonds (distance) P-C4' energy: -36.415 flat angles C4'-P-C4' energy: -45.051 flat angles P-C4'-P energy: -30.645 tors. eta vs tors. theta energy: -47.574 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -681.323350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.323350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.689017 (E_RNA) where: Base-Base interactions energy: -486.672 where: short stacking energy: -199.062 Base-Backbone interact. energy: -0.827 local terms energy: -195.189979 where: bonds (distance) C4'-P energy: -42.644 bonds (distance) P-C4' energy: -35.052 flat angles C4'-P-C4' energy: -41.579 flat angles P-C4'-P energy: -30.638 tors. eta vs tors. theta energy: -45.277 Dist. restrs. and SS energy: 1.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -893.725783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.725783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.741143 (E_RNA) where: Base-Base interactions energy: -643.931 where: short stacking energy: -275.510 Base-Backbone interact. energy: -0.883 local terms energy: -249.927631 where: bonds (distance) C4'-P energy: -46.995 bonds (distance) P-C4' energy: -43.587 flat angles C4'-P-C4' energy: -50.436 flat angles P-C4'-P energy: -36.541 tors. eta vs tors. theta energy: -72.369 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -872.958262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.958262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.303725 (E_RNA) where: Base-Base interactions energy: -600.355 where: short stacking energy: -261.595 Base-Backbone interact. energy: -1.125 local terms energy: -271.824089 where: bonds (distance) C4'-P energy: -51.877 bonds (distance) P-C4' energy: -53.796 flat angles C4'-P-C4' energy: -60.599 flat angles P-C4'-P energy: -31.479 tors. eta vs tors. theta energy: -74.073 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -838.464583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.464583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.722067 (E_RNA) where: Base-Base interactions energy: -589.916 where: short stacking energy: -240.741 Base-Backbone interact. energy: 0.055 local terms energy: -248.861360 where: bonds (distance) C4'-P energy: -46.695 bonds (distance) P-C4' energy: -51.666 flat angles C4'-P-C4' energy: -51.408 flat angles P-C4'-P energy: -34.711 tors. eta vs tors. theta energy: -64.382 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -823.250630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.250630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.698365 (E_RNA) where: Base-Base interactions energy: -586.891 where: short stacking energy: -239.787 Base-Backbone interact. energy: -0.481 local terms energy: -242.326802 where: bonds (distance) C4'-P energy: -50.072 bonds (distance) P-C4' energy: -41.005 flat angles C4'-P-C4' energy: -55.517 flat angles P-C4'-P energy: -30.618 tors. eta vs tors. theta energy: -65.115 Dist. restrs. and SS energy: 6.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -801.300067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.300067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.900370 (E_RNA) where: Base-Base interactions energy: -575.864 where: short stacking energy: -237.048 Base-Backbone interact. energy: -0.910 local terms energy: -225.126717 where: bonds (distance) C4'-P energy: -41.051 bonds (distance) P-C4' energy: -44.322 flat angles C4'-P-C4' energy: -47.031 flat angles P-C4'-P energy: -31.331 tors. eta vs tors. theta energy: -61.392 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -796.502363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.502363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.525009 (E_RNA) where: Base-Base interactions energy: -575.320 where: short stacking energy: -242.639 Base-Backbone interact. energy: 0.473 local terms energy: -222.677158 where: bonds (distance) C4'-P energy: -39.864 bonds (distance) P-C4' energy: -47.471 flat angles C4'-P-C4' energy: -41.116 flat angles P-C4'-P energy: -35.521 tors. eta vs tors. theta energy: -58.705 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -714.191642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.191642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.231211 (E_RNA) where: Base-Base interactions energy: -500.603 where: short stacking energy: -207.732 Base-Backbone interact. energy: 0.925 local terms energy: -217.553597 where: bonds (distance) C4'-P energy: -40.564 bonds (distance) P-C4' energy: -53.302 flat angles C4'-P-C4' energy: -47.409 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -51.219 Dist. restrs. and SS energy: 3.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -703.308527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.308527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.736283 (E_RNA) where: Base-Base interactions energy: -505.953 where: short stacking energy: -204.176 Base-Backbone interact. energy: -1.435 local terms energy: -196.348534 where: bonds (distance) C4'-P energy: -34.834 bonds (distance) P-C4' energy: -36.726 flat angles C4'-P-C4' energy: -48.641 flat angles P-C4'-P energy: -26.530 tors. eta vs tors. theta energy: -49.618 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -701.994025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.994025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.404240 (E_RNA) where: Base-Base interactions energy: -499.640 where: short stacking energy: -207.548 Base-Backbone interact. energy: 1.545 local terms energy: -204.309064 where: bonds (distance) C4'-P energy: -32.366 bonds (distance) P-C4' energy: -47.119 flat angles C4'-P-C4' energy: -38.965 flat angles P-C4'-P energy: -30.141 tors. eta vs tors. theta energy: -55.718 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -674.087399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.087399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.523007 (E_RNA) where: Base-Base interactions energy: -470.839 where: short stacking energy: -190.177 Base-Backbone interact. energy: 0.125 local terms energy: -206.809002 where: bonds (distance) C4'-P energy: -42.917 bonds (distance) P-C4' energy: -42.218 flat angles C4'-P-C4' energy: -43.184 flat angles P-C4'-P energy: -27.241 tors. eta vs tors. theta energy: -51.250 Dist. restrs. and SS energy: 3.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -925.709834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.709834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.825831 (E_RNA) where: Base-Base interactions energy: -657.491 where: short stacking energy: -276.184 Base-Backbone interact. energy: 1.726 local terms energy: -271.061094 where: bonds (distance) C4'-P energy: -48.756 bonds (distance) P-C4' energy: -53.526 flat angles C4'-P-C4' energy: -56.450 flat angles P-C4'-P energy: -38.596 tors. eta vs tors. theta energy: -73.732 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -872.652002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.652002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.609069 (E_RNA) where: Base-Base interactions energy: -608.370 where: short stacking energy: -250.055 Base-Backbone interact. energy: -2.560 local terms energy: -262.679800 where: bonds (distance) C4'-P energy: -46.162 bonds (distance) P-C4' energy: -54.815 flat angles C4'-P-C4' energy: -51.651 flat angles P-C4'-P energy: -36.746 tors. eta vs tors. theta energy: -73.306 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -839.849057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.849057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.972490 (E_RNA) where: Base-Base interactions energy: -593.062 where: short stacking energy: -249.675 Base-Backbone interact. energy: -0.600 local terms energy: -246.310047 where: bonds (distance) C4'-P energy: -36.911 bonds (distance) P-C4' energy: -54.520 flat angles C4'-P-C4' energy: -50.796 flat angles P-C4'-P energy: -35.666 tors. eta vs tors. theta energy: -68.416 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -828.981950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.981950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.751201 (E_RNA) where: Base-Base interactions energy: -581.314 where: short stacking energy: -243.914 Base-Backbone interact. energy: -0.639 local terms energy: -251.797998 where: bonds (distance) C4'-P energy: -41.844 bonds (distance) P-C4' energy: -55.906 flat angles C4'-P-C4' energy: -50.615 flat angles P-C4'-P energy: -38.812 tors. eta vs tors. theta energy: -64.620 Dist. restrs. and SS energy: 4.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -788.375340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.375340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.924010 (E_RNA) where: Base-Base interactions energy: -550.697 where: short stacking energy: -230.933 Base-Backbone interact. energy: -0.761 local terms energy: -237.465792 where: bonds (distance) C4'-P energy: -46.645 bonds (distance) P-C4' energy: -46.723 flat angles C4'-P-C4' energy: -51.946 flat angles P-C4'-P energy: -34.522 tors. eta vs tors. theta energy: -57.630 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -772.413917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.413917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.776096 (E_RNA) where: Base-Base interactions energy: -551.101 where: short stacking energy: -223.331 Base-Backbone interact. energy: 0.303 local terms energy: -221.978084 where: bonds (distance) C4'-P energy: -50.562 bonds (distance) P-C4' energy: -43.680 flat angles C4'-P-C4' energy: -43.097 flat angles P-C4'-P energy: -32.134 tors. eta vs tors. theta energy: -52.505 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -733.530614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.530614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.606719 (E_RNA) where: Base-Base interactions energy: -524.917 where: short stacking energy: -205.894 Base-Backbone interact. energy: -0.220 local terms energy: -209.469614 where: bonds (distance) C4'-P energy: -36.970 bonds (distance) P-C4' energy: -41.578 flat angles C4'-P-C4' energy: -40.511 flat angles P-C4'-P energy: -34.083 tors. eta vs tors. theta energy: -56.328 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -687.322944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.322944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.689738 (E_RNA) where: Base-Base interactions energy: -513.237 where: short stacking energy: -200.289 Base-Backbone interact. energy: 0.245 local terms energy: -175.697254 where: bonds (distance) C4'-P energy: -33.603 bonds (distance) P-C4' energy: -39.558 flat angles C4'-P-C4' energy: -37.306 flat angles P-C4'-P energy: -28.813 tors. eta vs tors. theta energy: -36.418 Dist. restrs. and SS energy: 1.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -723.137495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.137495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.751333 (E_RNA) where: Base-Base interactions energy: -519.431 where: short stacking energy: -211.277 Base-Backbone interact. energy: -1.243 local terms energy: -203.077359 where: bonds (distance) C4'-P energy: -37.639 bonds (distance) P-C4' energy: -31.507 flat angles C4'-P-C4' energy: -42.861 flat angles P-C4'-P energy: -32.433 tors. eta vs tors. theta energy: -58.638 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -671.564315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.564315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.931188 (E_RNA) where: Base-Base interactions energy: -502.170 where: short stacking energy: -187.370 Base-Backbone interact. energy: 4.318 local terms energy: -178.078740 where: bonds (distance) C4'-P energy: -44.567 bonds (distance) P-C4' energy: -32.055 flat angles C4'-P-C4' energy: -45.086 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -33.391 Dist. restrs. and SS energy: 4.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -907.744822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.744822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.559329 (E_RNA) where: Base-Base interactions energy: -633.667 where: short stacking energy: -283.656 Base-Backbone interact. energy: 0.634 local terms energy: -275.526861 where: bonds (distance) C4'-P energy: -42.840 bonds (distance) P-C4' energy: -58.004 flat angles C4'-P-C4' energy: -58.492 flat angles P-C4'-P energy: -40.690 tors. eta vs tors. theta energy: -75.500 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -880.049817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.049817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.811748 (E_RNA) where: Base-Base interactions energy: -617.316 where: short stacking energy: -274.340 Base-Backbone interact. energy: -1.125 local terms energy: -262.370361 where: bonds (distance) C4'-P energy: -47.779 bonds (distance) P-C4' energy: -45.414 flat angles C4'-P-C4' energy: -53.824 flat angles P-C4'-P energy: -44.684 tors. eta vs tors. theta energy: -70.670 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -812.050880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.050880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.204354 (E_RNA) where: Base-Base interactions energy: -572.286 where: short stacking energy: -246.195 Base-Backbone interact. energy: -0.116 local terms energy: -240.802765 where: bonds (distance) C4'-P energy: -51.871 bonds (distance) P-C4' energy: -45.847 flat angles C4'-P-C4' energy: -47.527 flat angles P-C4'-P energy: -39.031 tors. eta vs tors. theta energy: -56.527 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -791.924159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.924159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.746257 (E_RNA) where: Base-Base interactions energy: -556.090 where: short stacking energy: -228.577 Base-Backbone interact. energy: 1.547 local terms energy: -242.203733 where: bonds (distance) C4'-P energy: -41.351 bonds (distance) P-C4' energy: -46.397 flat angles C4'-P-C4' energy: -51.328 flat angles P-C4'-P energy: -37.842 tors. eta vs tors. theta energy: -65.286 Dist. restrs. and SS energy: 4.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -776.145592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.145592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.135749 (E_RNA) where: Base-Base interactions energy: -550.039 where: short stacking energy: -243.718 Base-Backbone interact. energy: -1.041 local terms energy: -226.055750 where: bonds (distance) C4'-P energy: -36.185 bonds (distance) P-C4' energy: -44.026 flat angles C4'-P-C4' energy: -48.347 flat angles P-C4'-P energy: -32.641 tors. eta vs tors. theta energy: -64.858 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -760.987685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.987685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.515788 (E_RNA) where: Base-Base interactions energy: -541.396 where: short stacking energy: -222.981 Base-Backbone interact. energy: -1.879 local terms energy: -218.240530 where: bonds (distance) C4'-P energy: -36.775 bonds (distance) P-C4' energy: -47.012 flat angles C4'-P-C4' energy: -46.737 flat angles P-C4'-P energy: -33.527 tors. eta vs tors. theta energy: -54.190 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -728.324743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.324743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.459223 (E_RNA) where: Base-Base interactions energy: -518.268 where: short stacking energy: -217.346 Base-Backbone interact. energy: 0.635 local terms energy: -212.826413 where: bonds (distance) C4'-P energy: -33.404 bonds (distance) P-C4' energy: -51.285 flat angles C4'-P-C4' energy: -50.866 flat angles P-C4'-P energy: -27.470 tors. eta vs tors. theta energy: -49.801 Dist. restrs. and SS energy: 2.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -713.748971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.748971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.190186 (E_RNA) where: Base-Base interactions energy: -495.938 where: short stacking energy: -189.026 Base-Backbone interact. energy: -1.853 local terms energy: -216.399225 where: bonds (distance) C4'-P energy: -42.755 bonds (distance) P-C4' energy: -51.608 flat angles C4'-P-C4' energy: -45.902 flat angles P-C4'-P energy: -29.148 tors. eta vs tors. theta energy: -46.985 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -663.536452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.536452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.118477 (E_RNA) where: Base-Base interactions energy: -468.299 where: short stacking energy: -187.088 Base-Backbone interact. energy: -0.573 local terms energy: -197.246256 where: bonds (distance) C4'-P energy: -39.974 bonds (distance) P-C4' energy: -51.468 flat angles C4'-P-C4' energy: -41.891 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -40.148 Dist. restrs. and SS energy: 2.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -681.994057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.994057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.859805 (E_RNA) where: Base-Base interactions energy: -487.136 where: short stacking energy: -201.881 Base-Backbone interact. energy: 0.369 local terms energy: -196.092532 where: bonds (distance) C4'-P energy: -34.551 bonds (distance) P-C4' energy: -44.300 flat angles C4'-P-C4' energy: -38.890 flat angles P-C4'-P energy: -28.505 tors. eta vs tors. theta energy: -49.847 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -900.172966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.172966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.513026 (E_RNA) where: Base-Base interactions energy: -634.101 where: short stacking energy: -258.376 Base-Backbone interact. energy: -0.018 local terms energy: -267.394089 where: bonds (distance) C4'-P energy: -50.108 bonds (distance) P-C4' energy: -52.692 flat angles C4'-P-C4' energy: -54.136 flat angles P-C4'-P energy: -35.628 tors. eta vs tors. theta energy: -74.830 Dist. restrs. and SS energy: 1.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -867.617163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.617163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.950848 (E_RNA) where: Base-Base interactions energy: -602.764 where: short stacking energy: -272.056 Base-Backbone interact. energy: -1.658 local terms energy: -263.529073 where: bonds (distance) C4'-P energy: -47.619 bonds (distance) P-C4' energy: -51.850 flat angles C4'-P-C4' energy: -55.046 flat angles P-C4'-P energy: -35.347 tors. eta vs tors. theta energy: -73.667 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -827.014454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.014454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.381874 (E_RNA) where: Base-Base interactions energy: -574.931 where: short stacking energy: -245.132 Base-Backbone interact. energy: -2.227 local terms energy: -250.223475 where: bonds (distance) C4'-P energy: -46.017 bonds (distance) P-C4' energy: -49.014 flat angles C4'-P-C4' energy: -53.721 flat angles P-C4'-P energy: -37.125 tors. eta vs tors. theta energy: -64.346 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -822.654677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.654677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.297823 (E_RNA) where: Base-Base interactions energy: -598.395 where: short stacking energy: -238.084 Base-Backbone interact. energy: -2.818 local terms energy: -226.084752 where: bonds (distance) C4'-P energy: -43.195 bonds (distance) P-C4' energy: -44.545 flat angles C4'-P-C4' energy: -52.108 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -65.580 Dist. restrs. and SS energy: 4.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -825.531234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.531234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.616510 (E_RNA) where: Base-Base interactions energy: -591.006 where: short stacking energy: -244.540 Base-Backbone interact. energy: -1.988 local terms energy: -232.622837 where: bonds (distance) C4'-P energy: -40.191 bonds (distance) P-C4' energy: -43.453 flat angles C4'-P-C4' energy: -48.189 flat angles P-C4'-P energy: -36.977 tors. eta vs tors. theta energy: -63.813 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -751.724916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.724916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.211556 (E_RNA) where: Base-Base interactions energy: -530.100 where: short stacking energy: -220.433 Base-Backbone interact. energy: -0.117 local terms energy: -221.994827 where: bonds (distance) C4'-P energy: -39.907 bonds (distance) P-C4' energy: -47.621 flat angles C4'-P-C4' energy: -44.707 flat angles P-C4'-P energy: -36.303 tors. eta vs tors. theta energy: -53.458 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -740.734515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.734515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.375148 (E_RNA) where: Base-Base interactions energy: -530.427 where: short stacking energy: -209.984 Base-Backbone interact. energy: -1.201 local terms energy: -209.746953 where: bonds (distance) C4'-P energy: -39.910 bonds (distance) P-C4' energy: -43.744 flat angles C4'-P-C4' energy: -52.258 flat angles P-C4'-P energy: -26.235 tors. eta vs tors. theta energy: -47.599 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -724.590921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.590921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.446338 (E_RNA) where: Base-Base interactions energy: -527.441 where: short stacking energy: -205.272 Base-Backbone interact. energy: -0.749 local terms energy: -197.255972 where: bonds (distance) C4'-P energy: -30.616 bonds (distance) P-C4' energy: -36.779 flat angles C4'-P-C4' energy: -52.498 flat angles P-C4'-P energy: -29.159 tors. eta vs tors. theta energy: -48.204 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -663.128266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.128266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.549977 (E_RNA) where: Base-Base interactions energy: -479.391 where: short stacking energy: -199.741 Base-Backbone interact. energy: -0.713 local terms energy: -184.446003 where: bonds (distance) C4'-P energy: -42.264 bonds (distance) P-C4' energy: -43.077 flat angles C4'-P-C4' energy: -43.506 flat angles P-C4'-P energy: -20.540 tors. eta vs tors. theta energy: -35.059 Dist. restrs. and SS energy: 1.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -661.872624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.872624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.035343 (E_RNA) where: Base-Base interactions energy: -482.059 where: short stacking energy: -186.569 Base-Backbone interact. energy: -2.467 local terms energy: -180.509004 where: bonds (distance) C4'-P energy: -34.641 bonds (distance) P-C4' energy: -31.631 flat angles C4'-P-C4' energy: -43.069 flat angles P-C4'-P energy: -28.168 tors. eta vs tors. theta energy: -42.999 Dist. restrs. and SS energy: 3.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -872.394396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.394396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.985067 (E_RNA) where: Base-Base interactions energy: -616.544 where: short stacking energy: -248.129 Base-Backbone interact. energy: -1.434 local terms energy: -256.007910 where: bonds (distance) C4'-P energy: -50.247 bonds (distance) P-C4' energy: -48.458 flat angles C4'-P-C4' energy: -53.799 flat angles P-C4'-P energy: -33.698 tors. eta vs tors. theta energy: -69.807 Dist. restrs. and SS energy: 1.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -901.095530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.095530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.984449 (E_RNA) where: Base-Base interactions energy: -634.747 where: short stacking energy: -264.808 Base-Backbone interact. energy: 0.282 local terms energy: -267.519508 where: bonds (distance) C4'-P energy: -42.232 bonds (distance) P-C4' energy: -52.891 flat angles C4'-P-C4' energy: -57.404 flat angles P-C4'-P energy: -44.130 tors. eta vs tors. theta energy: -70.862 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -841.008426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.008426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.271813 (E_RNA) where: Base-Base interactions energy: -588.675 where: short stacking energy: -238.998 Base-Backbone interact. energy: -1.240 local terms energy: -251.356777 where: bonds (distance) C4'-P energy: -45.815 bonds (distance) P-C4' energy: -51.304 flat angles C4'-P-C4' energy: -50.765 flat angles P-C4'-P energy: -35.955 tors. eta vs tors. theta energy: -67.518 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -838.208008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.208008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.676818 (E_RNA) where: Base-Base interactions energy: -604.349 where: short stacking energy: -240.942 Base-Backbone interact. energy: 0.068 local terms energy: -237.395775 where: bonds (distance) C4'-P energy: -37.733 bonds (distance) P-C4' energy: -50.450 flat angles C4'-P-C4' energy: -47.861 flat angles P-C4'-P energy: -32.785 tors. eta vs tors. theta energy: -68.568 Dist. restrs. and SS energy: 3.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -803.505684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.505684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.668290 (E_RNA) where: Base-Base interactions energy: -573.401 where: short stacking energy: -228.227 Base-Backbone interact. energy: 0.585 local terms energy: -230.851964 where: bonds (distance) C4'-P energy: -43.062 bonds (distance) P-C4' energy: -46.733 flat angles C4'-P-C4' energy: -50.985 flat angles P-C4'-P energy: -28.071 tors. eta vs tors. theta energy: -62.001 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -767.750480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.750480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.034305 (E_RNA) where: Base-Base interactions energy: -549.204 where: short stacking energy: -223.532 Base-Backbone interact. energy: -1.271 local terms energy: -218.559059 where: bonds (distance) C4'-P energy: -47.641 bonds (distance) P-C4' energy: -38.343 flat angles C4'-P-C4' energy: -42.865 flat angles P-C4'-P energy: -27.797 tors. eta vs tors. theta energy: -61.913 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -753.812031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.812031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.519267 (E_RNA) where: Base-Base interactions energy: -542.300 where: short stacking energy: -219.730 Base-Backbone interact. energy: -0.742 local terms energy: -212.477508 where: bonds (distance) C4'-P energy: -37.857 bonds (distance) P-C4' energy: -42.896 flat angles C4'-P-C4' energy: -42.379 flat angles P-C4'-P energy: -31.191 tors. eta vs tors. theta energy: -58.154 Dist. restrs. and SS energy: 1.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -736.528322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.528322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.951546 (E_RNA) where: Base-Base interactions energy: -548.015 where: short stacking energy: -223.981 Base-Backbone interact. energy: 0.025 local terms energy: -188.962343 where: bonds (distance) C4'-P energy: -38.901 bonds (distance) P-C4' energy: -33.282 flat angles C4'-P-C4' energy: -44.053 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -53.112 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -647.211275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.211275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.386750 (E_RNA) where: Base-Base interactions energy: -474.547 where: short stacking energy: -192.649 Base-Backbone interact. energy: 2.454 local terms energy: -176.293834 where: bonds (distance) C4'-P energy: -25.914 bonds (distance) P-C4' energy: -41.700 flat angles C4'-P-C4' energy: -42.758 flat angles P-C4'-P energy: -27.033 tors. eta vs tors. theta energy: -38.888 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -699.971573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.971573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.307457 (E_RNA) where: Base-Base interactions energy: -515.225 where: short stacking energy: -217.958 Base-Backbone interact. energy: 0.573 local terms energy: -185.656092 where: bonds (distance) C4'-P energy: -31.382 bonds (distance) P-C4' energy: -33.601 flat angles C4'-P-C4' energy: -44.355 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -56.497 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -889.793200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.793200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.002978 (E_RNA) where: Base-Base interactions energy: -628.645 where: short stacking energy: -256.200 Base-Backbone interact. energy: -2.067 local terms energy: -260.290394 where: bonds (distance) C4'-P energy: -51.212 bonds (distance) P-C4' energy: -49.130 flat angles C4'-P-C4' energy: -51.687 flat angles P-C4'-P energy: -38.517 tors. eta vs tors. theta energy: -69.745 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -871.503878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.503878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.807635 (E_RNA) where: Base-Base interactions energy: -611.835 where: short stacking energy: -258.221 Base-Backbone interact. energy: -1.394 local terms energy: -261.578208 where: bonds (distance) C4'-P energy: -48.364 bonds (distance) P-C4' energy: -53.155 flat angles C4'-P-C4' energy: -51.657 flat angles P-C4'-P energy: -34.363 tors. eta vs tors. theta energy: -74.040 Dist. restrs. and SS energy: 3.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -867.599836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.599836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.234556 (E_RNA) where: Base-Base interactions energy: -612.603 where: short stacking energy: -265.786 Base-Backbone interact. energy: -0.364 local terms energy: -255.267664 where: bonds (distance) C4'-P energy: -45.918 bonds (distance) P-C4' energy: -36.143 flat angles C4'-P-C4' energy: -57.477 flat angles P-C4'-P energy: -39.840 tors. eta vs tors. theta energy: -75.889 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -833.705134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.705134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.879440 (E_RNA) where: Base-Base interactions energy: -600.785 where: short stacking energy: -236.455 Base-Backbone interact. energy: -0.706 local terms energy: -237.388093 where: bonds (distance) C4'-P energy: -34.925 bonds (distance) P-C4' energy: -51.106 flat angles C4'-P-C4' energy: -50.968 flat angles P-C4'-P energy: -34.393 tors. eta vs tors. theta energy: -65.996 Dist. restrs. and SS energy: 5.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -810.036432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.036432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.544158 (E_RNA) where: Base-Base interactions energy: -578.064 where: short stacking energy: -224.612 Base-Backbone interact. energy: -0.654 local terms energy: -231.825863 where: bonds (distance) C4'-P energy: -41.771 bonds (distance) P-C4' energy: -42.346 flat angles C4'-P-C4' energy: -48.701 flat angles P-C4'-P energy: -38.537 tors. eta vs tors. theta energy: -60.472 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -761.967815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.967815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.172743 (E_RNA) where: Base-Base interactions energy: -540.636 where: short stacking energy: -221.033 Base-Backbone interact. energy: -0.554 local terms energy: -220.982761 where: bonds (distance) C4'-P energy: -39.851 bonds (distance) P-C4' energy: -39.065 flat angles C4'-P-C4' energy: -55.238 flat angles P-C4'-P energy: -32.537 tors. eta vs tors. theta energy: -54.292 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -751.875397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.875397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.707499 (E_RNA) where: Base-Base interactions energy: -545.813 where: short stacking energy: -234.644 Base-Backbone interact. energy: -0.692 local terms energy: -206.202771 where: bonds (distance) C4'-P energy: -39.797 bonds (distance) P-C4' energy: -35.088 flat angles C4'-P-C4' energy: -46.994 flat angles P-C4'-P energy: -29.131 tors. eta vs tors. theta energy: -55.192 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -709.964841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.964841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.359442 (E_RNA) where: Base-Base interactions energy: -512.375 where: short stacking energy: -212.244 Base-Backbone interact. energy: -0.913 local terms energy: -197.072120 where: bonds (distance) C4'-P energy: -40.007 bonds (distance) P-C4' energy: -31.995 flat angles C4'-P-C4' energy: -40.141 flat angles P-C4'-P energy: -37.619 tors. eta vs tors. theta energy: -47.310 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -693.491869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.491869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.443668 (E_RNA) where: Base-Base interactions energy: -505.434 where: short stacking energy: -200.823 Base-Backbone interact. energy: -2.752 local terms energy: -186.257438 where: bonds (distance) C4'-P energy: -31.703 bonds (distance) P-C4' energy: -45.035 flat angles C4'-P-C4' energy: -45.728 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -39.628 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -623.817222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.817222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.633091 (E_RNA) where: Base-Base interactions energy: -434.730 where: short stacking energy: -172.445 Base-Backbone interact. energy: -0.855 local terms energy: -191.047576 where: bonds (distance) C4'-P energy: -45.268 bonds (distance) P-C4' energy: -38.423 flat angles C4'-P-C4' energy: -38.253 flat angles P-C4'-P energy: -30.874 tors. eta vs tors. theta energy: -38.229 Dist. restrs. and SS energy: 2.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -892.175835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.175835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.936167 (E_RNA) where: Base-Base interactions energy: -630.862 where: short stacking energy: -258.030 Base-Backbone interact. energy: -0.530 local terms energy: -261.544512 where: bonds (distance) C4'-P energy: -45.591 bonds (distance) P-C4' energy: -48.431 flat angles C4'-P-C4' energy: -54.144 flat angles P-C4'-P energy: -40.942 tors. eta vs tors. theta energy: -72.437 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -850.947167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.947167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.164875 (E_RNA) where: Base-Base interactions energy: -593.241 where: short stacking energy: -251.919 Base-Backbone interact. energy: -0.128 local terms energy: -257.796166 where: bonds (distance) C4'-P energy: -47.563 bonds (distance) P-C4' energy: -45.418 flat angles C4'-P-C4' energy: -57.697 flat angles P-C4'-P energy: -40.906 tors. eta vs tors. theta energy: -66.212 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -855.291514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.291514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.225568 (E_RNA) where: Base-Base interactions energy: -599.615 where: short stacking energy: -245.043 Base-Backbone interact. energy: 0.560 local terms energy: -257.170218 where: bonds (distance) C4'-P energy: -52.932 bonds (distance) P-C4' energy: -50.025 flat angles C4'-P-C4' energy: -51.518 flat angles P-C4'-P energy: -36.764 tors. eta vs tors. theta energy: -65.931 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -831.567723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.567723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.851614 (E_RNA) where: Base-Base interactions energy: -588.670 where: short stacking energy: -237.404 Base-Backbone interact. energy: 0.384 local terms energy: -244.566228 where: bonds (distance) C4'-P energy: -44.315 bonds (distance) P-C4' energy: -48.415 flat angles C4'-P-C4' energy: -52.564 flat angles P-C4'-P energy: -40.371 tors. eta vs tors. theta energy: -58.902 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -794.203973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.203973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.556847 (E_RNA) where: Base-Base interactions energy: -564.614 where: short stacking energy: -234.333 Base-Backbone interact. energy: -1.233 local terms energy: -231.709102 where: bonds (distance) C4'-P energy: -50.853 bonds (distance) P-C4' energy: -38.065 flat angles C4'-P-C4' energy: -53.677 flat angles P-C4'-P energy: -36.077 tors. eta vs tors. theta energy: -53.036 Dist. restrs. and SS energy: 3.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -772.385309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.385309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.436704 (E_RNA) where: Base-Base interactions energy: -539.762 where: short stacking energy: -221.260 Base-Backbone interact. energy: -1.273 local terms energy: -232.402357 where: bonds (distance) C4'-P energy: -44.376 bonds (distance) P-C4' energy: -49.689 flat angles C4'-P-C4' energy: -49.544 flat angles P-C4'-P energy: -29.003 tors. eta vs tors. theta energy: -59.790 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -768.412678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.412678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.295199 (E_RNA) where: Base-Base interactions energy: -545.695 where: short stacking energy: -218.719 Base-Backbone interact. energy: -1.187 local terms energy: -222.414050 where: bonds (distance) C4'-P energy: -45.400 bonds (distance) P-C4' energy: -44.647 flat angles C4'-P-C4' energy: -38.258 flat angles P-C4'-P energy: -37.901 tors. eta vs tors. theta energy: -56.209 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -757.555830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.555830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.836824 (E_RNA) where: Base-Base interactions energy: -544.820 where: short stacking energy: -230.183 Base-Backbone interact. energy: 1.747 local terms energy: -215.763139 where: bonds (distance) C4'-P energy: -36.265 bonds (distance) P-C4' energy: -44.335 flat angles C4'-P-C4' energy: -47.719 flat angles P-C4'-P energy: -25.677 tors. eta vs tors. theta energy: -61.767 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -719.626034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.626034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.388875 (E_RNA) where: Base-Base interactions energy: -513.165 where: short stacking energy: -199.353 Base-Backbone interact. energy: -0.706 local terms energy: -206.517376 where: bonds (distance) C4'-P energy: -43.596 bonds (distance) P-C4' energy: -40.636 flat angles C4'-P-C4' energy: -48.220 flat angles P-C4'-P energy: -25.163 tors. eta vs tors. theta energy: -48.902 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -650.064753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.064753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.126783 (E_RNA) where: Base-Base interactions energy: -463.071 where: short stacking energy: -186.507 Base-Backbone interact. energy: -0.999 local terms energy: -187.057016 where: bonds (distance) C4'-P energy: -48.918 bonds (distance) P-C4' energy: -37.113 flat angles C4'-P-C4' energy: -35.898 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -43.540 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -890.350259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.350259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.982778 (E_RNA) where: Base-Base interactions energy: -623.946 where: short stacking energy: -252.485 Base-Backbone interact. energy: -2.295 local terms energy: -264.742056 where: bonds (distance) C4'-P energy: -44.295 bonds (distance) P-C4' energy: -49.585 flat angles C4'-P-C4' energy: -60.600 flat angles P-C4'-P energy: -39.421 tors. eta vs tors. theta energy: -70.842 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -875.855570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.855570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.124817 (E_RNA) where: Base-Base interactions energy: -623.715 where: short stacking energy: -266.738 Base-Backbone interact. energy: 1.137 local terms energy: -253.547190 where: bonds (distance) C4'-P energy: -45.571 bonds (distance) P-C4' energy: -48.387 flat angles C4'-P-C4' energy: -57.362 flat angles P-C4'-P energy: -34.833 tors. eta vs tors. theta energy: -67.394 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -832.562452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.562452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.168868 (E_RNA) where: Base-Base interactions energy: -588.797 where: short stacking energy: -247.163 Base-Backbone interact. energy: -0.566 local terms energy: -243.805546 where: bonds (distance) C4'-P energy: -33.309 bonds (distance) P-C4' energy: -52.363 flat angles C4'-P-C4' energy: -52.578 flat angles P-C4'-P energy: -40.375 tors. eta vs tors. theta energy: -65.181 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -819.211530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.211530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.860162 (E_RNA) where: Base-Base interactions energy: -571.566 where: short stacking energy: -238.613 Base-Backbone interact. energy: 1.284 local terms energy: -249.577974 where: bonds (distance) C4'-P energy: -54.865 bonds (distance) P-C4' energy: -41.149 flat angles C4'-P-C4' energy: -53.847 flat angles P-C4'-P energy: -38.709 tors. eta vs tors. theta energy: -61.009 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -777.668727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.668727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.255091 (E_RNA) where: Base-Base interactions energy: -540.652 where: short stacking energy: -197.903 Base-Backbone interact. energy: -1.124 local terms energy: -236.479047 where: bonds (distance) C4'-P energy: -49.373 bonds (distance) P-C4' energy: -45.259 flat angles C4'-P-C4' energy: -52.819 flat angles P-C4'-P energy: -29.980 tors. eta vs tors. theta energy: -59.049 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -745.227722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.227722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.663906 (E_RNA) where: Base-Base interactions energy: -526.046 where: short stacking energy: -221.490 Base-Backbone interact. energy: -2.914 local terms energy: -220.703627 where: bonds (distance) C4'-P energy: -35.800 bonds (distance) P-C4' energy: -44.528 flat angles C4'-P-C4' energy: -52.060 flat angles P-C4'-P energy: -32.368 tors. eta vs tors. theta energy: -55.948 Dist. restrs. and SS energy: 4.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -743.622846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.622846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.885617 (E_RNA) where: Base-Base interactions energy: -532.570 where: short stacking energy: -212.797 Base-Backbone interact. energy: 1.103 local terms energy: -212.418260 where: bonds (distance) C4'-P energy: -46.909 bonds (distance) P-C4' energy: -38.500 flat angles C4'-P-C4' energy: -46.539 flat angles P-C4'-P energy: -28.944 tors. eta vs tors. theta energy: -51.526 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -725.768535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.768535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.366658 (E_RNA) where: Base-Base interactions energy: -534.905 where: short stacking energy: -208.609 Base-Backbone interact. energy: -1.542 local terms energy: -190.919365 where: bonds (distance) C4'-P energy: -37.431 bonds (distance) P-C4' energy: -43.908 flat angles C4'-P-C4' energy: -40.261 flat angles P-C4'-P energy: -26.888 tors. eta vs tors. theta energy: -42.431 Dist. restrs. and SS energy: 1.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -724.591143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.591143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.050794 (E_RNA) where: Base-Base interactions energy: -515.901 where: short stacking energy: -207.597 Base-Backbone interact. energy: -0.990 local terms energy: -210.159734 where: bonds (distance) C4'-P energy: -43.345 bonds (distance) P-C4' energy: -43.588 flat angles C4'-P-C4' energy: -44.238 flat angles P-C4'-P energy: -29.349 tors. eta vs tors. theta energy: -49.640 Dist. restrs. and SS energy: 2.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -650.666872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.666872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.099679 (E_RNA) where: Base-Base interactions energy: -472.950 where: short stacking energy: -183.063 Base-Backbone interact. energy: -1.592 local terms energy: -178.557655 where: bonds (distance) C4'-P energy: -21.371 bonds (distance) P-C4' energy: -45.997 flat angles C4'-P-C4' energy: -44.013 flat angles P-C4'-P energy: -25.594 tors. eta vs tors. theta energy: -41.583 Dist. restrs. and SS energy: 2.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -886.396107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.396107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.305729 (E_RNA) where: Base-Base interactions energy: -627.779 where: short stacking energy: -252.052 Base-Backbone interact. energy: -0.795 local terms energy: -258.732134 where: bonds (distance) C4'-P energy: -50.859 bonds (distance) P-C4' energy: -49.357 flat angles C4'-P-C4' energy: -54.938 flat angles P-C4'-P energy: -39.577 tors. eta vs tors. theta energy: -64.001 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -871.648395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.648395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.776486 (E_RNA) where: Base-Base interactions energy: -632.667 where: short stacking energy: -244.370 Base-Backbone interact. energy: 2.236 local terms energy: -241.346093 where: bonds (distance) C4'-P energy: -43.465 bonds (distance) P-C4' energy: -47.938 flat angles C4'-P-C4' energy: -49.772 flat angles P-C4'-P energy: -38.553 tors. eta vs tors. theta energy: -61.619 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -850.729711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.729711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.098623 (E_RNA) where: Base-Base interactions energy: -611.132 where: short stacking energy: -255.920 Base-Backbone interact. energy: 0.785 local terms energy: -241.752123 where: bonds (distance) C4'-P energy: -33.138 bonds (distance) P-C4' energy: -53.883 flat angles C4'-P-C4' energy: -46.810 flat angles P-C4'-P energy: -35.348 tors. eta vs tors. theta energy: -72.573 Dist. restrs. and SS energy: 1.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -813.619065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.619065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.913150 (E_RNA) where: Base-Base interactions energy: -585.538 where: short stacking energy: -225.746 Base-Backbone interact. energy: -2.232 local terms energy: -226.143116 where: bonds (distance) C4'-P energy: -30.435 bonds (distance) P-C4' energy: -54.137 flat angles C4'-P-C4' energy: -50.646 flat angles P-C4'-P energy: -30.151 tors. eta vs tors. theta energy: -60.774 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -774.625304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.625304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.487657 (E_RNA) where: Base-Base interactions energy: -546.722 where: short stacking energy: -229.608 Base-Backbone interact. energy: -1.958 local terms energy: -226.807237 where: bonds (distance) C4'-P energy: -38.758 bonds (distance) P-C4' energy: -50.494 flat angles C4'-P-C4' energy: -39.292 flat angles P-C4'-P energy: -30.967 tors. eta vs tors. theta energy: -67.297 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -738.138500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.138500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.860808 (E_RNA) where: Base-Base interactions energy: -527.141 where: short stacking energy: -218.213 Base-Backbone interact. energy: 1.666 local terms energy: -213.385620 where: bonds (distance) C4'-P energy: -34.521 bonds (distance) P-C4' energy: -47.137 flat angles C4'-P-C4' energy: -49.794 flat angles P-C4'-P energy: -29.927 tors. eta vs tors. theta energy: -52.006 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -731.256986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.256986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.488827 (E_RNA) where: Base-Base interactions energy: -521.023 where: short stacking energy: -210.742 Base-Backbone interact. energy: 1.575 local terms energy: -214.040269 where: bonds (distance) C4'-P energy: -48.275 bonds (distance) P-C4' energy: -42.043 flat angles C4'-P-C4' energy: -42.691 flat angles P-C4'-P energy: -28.014 tors. eta vs tors. theta energy: -53.017 Dist. restrs. and SS energy: 2.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -715.387598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.387598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.326379 (E_RNA) where: Base-Base interactions energy: -519.139 where: short stacking energy: -205.221 Base-Backbone interact. energy: 4.005 local terms energy: -201.192852 where: bonds (distance) C4'-P energy: -32.172 bonds (distance) P-C4' energy: -41.775 flat angles C4'-P-C4' energy: -46.945 flat angles P-C4'-P energy: -33.758 tors. eta vs tors. theta energy: -46.543 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -664.986459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.986459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.675021 (E_RNA) where: Base-Base interactions energy: -491.463 where: short stacking energy: -194.879 Base-Backbone interact. energy: 2.802 local terms energy: -178.014636 where: bonds (distance) C4'-P energy: -39.444 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -40.460 flat angles P-C4'-P energy: -27.819 tors. eta vs tors. theta energy: -43.414 Dist. restrs. and SS energy: 1.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -698.183084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.183084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.860897 (E_RNA) where: Base-Base interactions energy: -509.938 where: short stacking energy: -206.933 Base-Backbone interact. energy: 0.088 local terms energy: -189.010228 where: bonds (distance) C4'-P energy: -43.461 bonds (distance) P-C4' energy: -30.767 flat angles C4'-P-C4' energy: -55.079 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -39.153 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -884.422065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.422065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.053023 (E_RNA) where: Base-Base interactions energy: -624.022 where: short stacking energy: -246.109 Base-Backbone interact. energy: -0.397 local terms energy: -260.633540 where: bonds (distance) C4'-P energy: -48.412 bonds (distance) P-C4' energy: -52.430 flat angles C4'-P-C4' energy: -53.242 flat angles P-C4'-P energy: -41.251 tors. eta vs tors. theta energy: -65.299 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -863.798114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.798114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.949913 (E_RNA) where: Base-Base interactions energy: -614.694 where: short stacking energy: -255.442 Base-Backbone interact. energy: -1.567 local terms energy: -248.688131 where: bonds (distance) C4'-P energy: -43.789 bonds (distance) P-C4' energy: -55.343 flat angles C4'-P-C4' energy: -45.380 flat angles P-C4'-P energy: -35.550 tors. eta vs tors. theta energy: -68.627 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -830.435341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.435341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.877609 (E_RNA) where: Base-Base interactions energy: -593.303 where: short stacking energy: -236.451 Base-Backbone interact. energy: -1.898 local terms energy: -236.677224 where: bonds (distance) C4'-P energy: -46.582 bonds (distance) P-C4' energy: -48.526 flat angles C4'-P-C4' energy: -55.080 flat angles P-C4'-P energy: -33.623 tors. eta vs tors. theta energy: -52.866 Dist. restrs. and SS energy: 1.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -832.181514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.181514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.615817 (E_RNA) where: Base-Base interactions energy: -582.049 where: short stacking energy: -251.358 Base-Backbone interact. energy: -0.851 local terms energy: -249.716308 where: bonds (distance) C4'-P energy: -47.563 bonds (distance) P-C4' energy: -42.171 flat angles C4'-P-C4' energy: -53.527 flat angles P-C4'-P energy: -39.353 tors. eta vs tors. theta energy: -67.102 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -808.954464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.954464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.242644 (E_RNA) where: Base-Base interactions energy: -591.490 where: short stacking energy: -232.233 Base-Backbone interact. energy: -0.860 local terms energy: -217.892837 where: bonds (distance) C4'-P energy: -42.274 bonds (distance) P-C4' energy: -37.152 flat angles C4'-P-C4' energy: -45.727 flat angles P-C4'-P energy: -36.756 tors. eta vs tors. theta energy: -55.983 Dist. restrs. and SS energy: 1.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -754.276487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.276487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.614031 (E_RNA) where: Base-Base interactions energy: -526.201 where: short stacking energy: -218.352 Base-Backbone interact. energy: -2.432 local terms energy: -225.981845 where: bonds (distance) C4'-P energy: -47.220 bonds (distance) P-C4' energy: -40.422 flat angles C4'-P-C4' energy: -48.603 flat angles P-C4'-P energy: -31.494 tors. eta vs tors. theta energy: -58.243 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -711.325393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.325393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.880801 (E_RNA) where: Base-Base interactions energy: -516.662 where: short stacking energy: -200.399 Base-Backbone interact. energy: -1.019 local terms energy: -194.200263 where: bonds (distance) C4'-P energy: -35.763 bonds (distance) P-C4' energy: -42.654 flat angles C4'-P-C4' energy: -39.927 flat angles P-C4'-P energy: -32.649 tors. eta vs tors. theta energy: -43.207 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -719.961792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.961792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.239591 (E_RNA) where: Base-Base interactions energy: -519.638 where: short stacking energy: -206.522 Base-Backbone interact. energy: -1.667 local terms energy: -201.934879 where: bonds (distance) C4'-P energy: -36.232 bonds (distance) P-C4' energy: -40.600 flat angles C4'-P-C4' energy: -47.548 flat angles P-C4'-P energy: -28.176 tors. eta vs tors. theta energy: -49.379 Dist. restrs. and SS energy: 3.278 (S_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: 86 Temperature: 1.300000 Total energy: -701.924861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.924861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.680078 (E_RNA) where: Base-Base interactions energy: -516.141 where: short stacking energy: -190.254 Base-Backbone interact. energy: 0.642 local terms energy: -187.180531 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -35.838 flat angles C4'-P-C4' energy: -51.298 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -48.290 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -661.086361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.086361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.388297 (E_RNA) where: Base-Base interactions energy: -486.783 where: short stacking energy: -201.186 Base-Backbone interact. energy: -0.136 local terms energy: -176.469303 where: bonds (distance) C4'-P energy: -43.795 bonds (distance) P-C4' energy: -26.088 flat angles C4'-P-C4' energy: -45.460 flat angles P-C4'-P energy: -15.514 tors. eta vs tors. theta energy: -45.612 Dist. restrs. and SS energy: 2.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -908.270657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.270657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.490116 (E_RNA) where: Base-Base interactions energy: -647.172 where: short stacking energy: -255.737 Base-Backbone interact. energy: -0.257 local terms energy: -262.061349 where: bonds (distance) C4'-P energy: -50.131 bonds (distance) P-C4' energy: -48.617 flat angles C4'-P-C4' energy: -59.566 flat angles P-C4'-P energy: -35.928 tors. eta vs tors. theta energy: -67.819 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -883.835320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.835320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.786334 (E_RNA) where: Base-Base interactions energy: -638.294 where: short stacking energy: -261.045 Base-Backbone interact. energy: -1.006 local terms energy: -245.486304 where: bonds (distance) C4'-P energy: -50.010 bonds (distance) P-C4' energy: -41.962 flat angles C4'-P-C4' energy: -56.152 flat angles P-C4'-P energy: -33.517 tors. eta vs tors. theta energy: -63.846 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -857.700068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.700068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.094278 (E_RNA) where: Base-Base interactions energy: -611.644 where: short stacking energy: -254.047 Base-Backbone interact. energy: -1.014 local terms energy: -245.436514 where: bonds (distance) C4'-P energy: -48.064 bonds (distance) P-C4' energy: -41.302 flat angles C4'-P-C4' energy: -53.244 flat angles P-C4'-P energy: -38.075 tors. eta vs tors. theta energy: -64.751 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -833.893401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.893401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.522801 (E_RNA) where: Base-Base interactions energy: -586.193 where: short stacking energy: -256.224 Base-Backbone interact. energy: 0.949 local terms energy: -249.278938 where: bonds (distance) C4'-P energy: -43.491 bonds (distance) P-C4' energy: -47.433 flat angles C4'-P-C4' energy: -54.128 flat angles P-C4'-P energy: -37.673 tors. eta vs tors. theta energy: -66.553 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -801.334280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.334280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.076802 (E_RNA) where: Base-Base interactions energy: -579.757 where: short stacking energy: -229.614 Base-Backbone interact. energy: -0.966 local terms energy: -222.353987 where: bonds (distance) C4'-P energy: -42.498 bonds (distance) P-C4' energy: -48.534 flat angles C4'-P-C4' energy: -42.427 flat angles P-C4'-P energy: -33.148 tors. eta vs tors. theta energy: -55.747 Dist. restrs. and SS energy: 1.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -777.480272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.480272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.306312 (E_RNA) where: Base-Base interactions energy: -564.097 where: short stacking energy: -222.765 Base-Backbone interact. energy: -0.294 local terms energy: -214.915994 where: bonds (distance) C4'-P energy: -31.807 bonds (distance) P-C4' energy: -41.592 flat angles C4'-P-C4' energy: -53.220 flat angles P-C4'-P energy: -28.127 tors. eta vs tors. theta energy: -60.169 Dist. restrs. and SS energy: 1.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -716.993271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.993271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.932183 (E_RNA) where: Base-Base interactions energy: -521.576 where: short stacking energy: -195.598 Base-Backbone interact. energy: -0.574 local terms energy: -196.781868 where: bonds (distance) C4'-P energy: -45.616 bonds (distance) P-C4' energy: -38.897 flat angles C4'-P-C4' energy: -44.231 flat angles P-C4'-P energy: -25.776 tors. eta vs tors. theta energy: -42.261 Dist. restrs. and SS energy: 1.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -744.360230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.360230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.805581 (E_RNA) where: Base-Base interactions energy: -530.390 where: short stacking energy: -211.799 Base-Backbone interact. energy: -1.316 local terms energy: -213.099921 where: bonds (distance) C4'-P energy: -46.708 bonds (distance) P-C4' energy: -42.491 flat angles C4'-P-C4' energy: -47.327 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -53.624 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -683.286710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.286710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.483095 (E_RNA) where: Base-Base interactions energy: -483.507 where: short stacking energy: -184.727 Base-Backbone interact. energy: -0.873 local terms energy: -202.102576 where: bonds (distance) C4'-P energy: -40.121 bonds (distance) P-C4' energy: -45.869 flat angles C4'-P-C4' energy: -45.513 flat angles P-C4'-P energy: -27.936 tors. eta vs tors. theta energy: -42.662 Dist. restrs. and SS energy: 3.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -661.932587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.932587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.826805 (E_RNA) where: Base-Base interactions energy: -477.727 where: short stacking energy: -194.601 Base-Backbone interact. energy: -0.828 local terms energy: -184.271018 where: bonds (distance) C4'-P energy: -25.930 bonds (distance) P-C4' energy: -47.402 flat angles C4'-P-C4' energy: -39.525 flat angles P-C4'-P energy: -25.594 tors. eta vs tors. theta energy: -45.820 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -907.646521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.646521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.025353 (E_RNA) where: Base-Base interactions energy: -648.389 where: short stacking energy: -261.607 Base-Backbone interact. energy: -1.621 local terms energy: -258.015249 where: bonds (distance) C4'-P energy: -46.775 bonds (distance) P-C4' energy: -52.459 flat angles C4'-P-C4' energy: -53.720 flat angles P-C4'-P energy: -40.539 tors. eta vs tors. theta energy: -64.522 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -877.758450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.758450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.231364 (E_RNA) where: Base-Base interactions energy: -618.591 where: short stacking energy: -249.169 Base-Backbone interact. energy: -1.878 local terms energy: -258.762518 where: bonds (distance) C4'-P energy: -48.375 bonds (distance) P-C4' energy: -49.216 flat angles C4'-P-C4' energy: -53.907 flat angles P-C4'-P energy: -39.311 tors. eta vs tors. theta energy: -67.953 Dist. restrs. and SS energy: 1.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -868.790388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.790388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.461604 (E_RNA) where: Base-Base interactions energy: -605.152 where: short stacking energy: -252.705 Base-Backbone interact. energy: -0.806 local terms energy: -264.503076 where: bonds (distance) C4'-P energy: -49.551 bonds (distance) P-C4' energy: -51.345 flat angles C4'-P-C4' energy: -53.781 flat angles P-C4'-P energy: -38.878 tors. eta vs tors. theta energy: -70.947 Dist. restrs. and SS energy: 1.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -808.692455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.692455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.385694 (E_RNA) where: Base-Base interactions energy: -561.609 where: short stacking energy: -234.074 Base-Backbone interact. energy: 0.987 local terms energy: -248.764043 where: bonds (distance) C4'-P energy: -47.634 bonds (distance) P-C4' energy: -52.986 flat angles C4'-P-C4' energy: -54.223 flat angles P-C4'-P energy: -30.847 tors. eta vs tors. theta energy: -63.074 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -803.163122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.163122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.593957 (E_RNA) where: Base-Base interactions energy: -578.629 where: short stacking energy: -220.643 Base-Backbone interact. energy: -1.923 local terms energy: -223.042029 where: bonds (distance) C4'-P energy: -35.733 bonds (distance) P-C4' energy: -48.651 flat angles C4'-P-C4' energy: -54.805 flat angles P-C4'-P energy: -30.264 tors. eta vs tors. theta energy: -53.589 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -794.514793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.514793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.713546 (E_RNA) where: Base-Base interactions energy: -565.104 where: short stacking energy: -237.250 Base-Backbone interact. energy: -1.721 local terms energy: -228.888400 where: bonds (distance) C4'-P energy: -35.983 bonds (distance) P-C4' energy: -46.045 flat angles C4'-P-C4' energy: -51.678 flat angles P-C4'-P energy: -34.947 tors. eta vs tors. theta energy: -60.235 Dist. restrs. and SS energy: 1.199 (S_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: 88 Temperature: 1.200000 Total energy: -746.402418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.402418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.036045 (E_RNA) where: Base-Base interactions energy: -534.818 where: short stacking energy: -218.320 Base-Backbone interact. energy: 1.165 local terms energy: -213.383111 where: bonds (distance) C4'-P energy: -44.074 bonds (distance) P-C4' energy: -45.371 flat angles C4'-P-C4' energy: -47.787 flat angles P-C4'-P energy: -32.414 tors. eta vs tors. theta energy: -43.736 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -720.182707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.182707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.721845 (E_RNA) where: Base-Base interactions energy: -509.406 where: short stacking energy: -208.889 Base-Backbone interact. energy: -1.480 local terms energy: -210.835322 where: bonds (distance) C4'-P energy: -52.149 bonds (distance) P-C4' energy: -34.337 flat angles C4'-P-C4' energy: -41.989 flat angles P-C4'-P energy: -28.866 tors. eta vs tors. theta energy: -53.495 Dist. restrs. and SS energy: 1.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -656.496885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.496885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.934289 (E_RNA) where: Base-Base interactions energy: -473.652 where: short stacking energy: -205.147 Base-Backbone interact. energy: -1.306 local terms energy: -185.975568 where: bonds (distance) C4'-P energy: -31.194 bonds (distance) P-C4' energy: -32.026 flat angles C4'-P-C4' energy: -42.414 flat angles P-C4'-P energy: -34.892 tors. eta vs tors. theta energy: -45.450 Dist. restrs. and SS energy: 4.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -632.877179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.877179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.002517 (E_RNA) where: Base-Base interactions energy: -453.961 where: short stacking energy: -178.911 Base-Backbone interact. energy: -0.460 local terms energy: -180.581590 where: bonds (distance) C4'-P energy: -31.439 bonds (distance) P-C4' energy: -38.376 flat angles C4'-P-C4' energy: -35.544 flat angles P-C4'-P energy: -28.752 tors. eta vs tors. theta energy: -46.471 Dist. restrs. and SS energy: 2.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -888.466633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.466633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.523819 (E_RNA) where: Base-Base interactions energy: -642.802 where: short stacking energy: -253.184 Base-Backbone interact. energy: -2.144 local terms energy: -244.577539 where: bonds (distance) C4'-P energy: -49.690 bonds (distance) P-C4' energy: -44.850 flat angles C4'-P-C4' energy: -52.246 flat angles P-C4'-P energy: -36.526 tors. eta vs tors. theta energy: -61.265 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -879.716385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.716385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.085153 (E_RNA) where: Base-Base interactions energy: -629.802 where: short stacking energy: -258.109 Base-Backbone interact. energy: -0.032 local terms energy: -251.251388 where: bonds (distance) C4'-P energy: -53.706 bonds (distance) P-C4' energy: -45.235 flat angles C4'-P-C4' energy: -53.645 flat angles P-C4'-P energy: -32.180 tors. eta vs tors. theta energy: -66.485 Dist. restrs. and SS energy: 1.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -857.878687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.878687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.348162 (E_RNA) where: Base-Base interactions energy: -610.938 where: short stacking energy: -257.683 Base-Backbone interact. energy: -1.097 local terms energy: -246.313438 where: bonds (distance) C4'-P energy: -43.665 bonds (distance) P-C4' energy: -44.277 flat angles C4'-P-C4' energy: -51.343 flat angles P-C4'-P energy: -36.888 tors. eta vs tors. theta energy: -70.141 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -835.618634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.618634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.880809 (E_RNA) where: Base-Base interactions energy: -598.008 where: short stacking energy: -254.370 Base-Backbone interact. energy: -0.444 local terms energy: -237.428801 where: bonds (distance) C4'-P energy: -34.911 bonds (distance) P-C4' energy: -44.701 flat angles C4'-P-C4' energy: -55.276 flat angles P-C4'-P energy: -41.056 tors. eta vs tors. theta energy: -61.484 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -786.801287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.801287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.609068 (E_RNA) where: Base-Base interactions energy: -544.526 where: short stacking energy: -227.569 Base-Backbone interact. energy: -1.331 local terms energy: -241.752029 where: bonds (distance) C4'-P energy: -41.503 bonds (distance) P-C4' energy: -51.948 flat angles C4'-P-C4' energy: -54.533 flat angles P-C4'-P energy: -35.813 tors. eta vs tors. theta energy: -57.956 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -749.629608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.629608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.897095 (E_RNA) where: Base-Base interactions energy: -524.393 where: short stacking energy: -218.665 Base-Backbone interact. energy: 1.049 local terms energy: -226.553371 where: bonds (distance) C4'-P energy: -44.848 bonds (distance) P-C4' energy: -41.912 flat angles C4'-P-C4' energy: -46.976 flat angles P-C4'-P energy: -37.762 tors. eta vs tors. theta energy: -55.055 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -769.874421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.874421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.259702 (E_RNA) where: Base-Base interactions energy: -553.922 where: short stacking energy: -219.056 Base-Backbone interact. energy: -0.781 local terms energy: -215.556533 where: bonds (distance) C4'-P energy: -39.244 bonds (distance) P-C4' energy: -42.897 flat angles C4'-P-C4' energy: -45.465 flat angles P-C4'-P energy: -37.523 tors. eta vs tors. theta energy: -50.428 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -704.943785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.943785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.928708 (E_RNA) where: Base-Base interactions energy: -519.256 where: short stacking energy: -208.535 Base-Backbone interact. energy: -1.884 local terms energy: -184.788395 where: bonds (distance) C4'-P energy: -31.848 bonds (distance) P-C4' energy: -38.608 flat angles C4'-P-C4' energy: -36.262 flat angles P-C4'-P energy: -29.962 tors. eta vs tors. theta energy: -48.109 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -707.662511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.662511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.865121 (E_RNA) where: Base-Base interactions energy: -519.825 where: short stacking energy: -207.213 Base-Backbone interact. energy: 0.086 local terms energy: -189.126048 where: bonds (distance) C4'-P energy: -35.602 bonds (distance) P-C4' energy: -34.724 flat angles C4'-P-C4' energy: -42.177 flat angles P-C4'-P energy: -31.040 tors. eta vs tors. theta energy: -45.582 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -652.677600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.677600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.663067 (E_RNA) where: Base-Base interactions energy: -456.314 where: short stacking energy: -189.766 Base-Backbone interact. energy: -1.585 local terms energy: -196.763911 where: bonds (distance) C4'-P energy: -44.050 bonds (distance) P-C4' energy: -45.827 flat angles C4'-P-C4' energy: -43.456 flat angles P-C4'-P energy: -29.041 tors. eta vs tors. theta energy: -34.389 Dist. restrs. and SS energy: 1.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -917.559280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.559280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.792013 (E_RNA) where: Base-Base interactions energy: -660.594 where: short stacking energy: -261.409 Base-Backbone interact. energy: -2.209 local terms energy: -254.988397 where: bonds (distance) C4'-P energy: -42.378 bonds (distance) P-C4' energy: -50.249 flat angles C4'-P-C4' energy: -56.158 flat angles P-C4'-P energy: -41.019 tors. eta vs tors. theta energy: -65.185 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -884.920639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.920639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.115842 (E_RNA) where: Base-Base interactions energy: -628.192 where: short stacking energy: -252.853 Base-Backbone interact. energy: -1.415 local terms energy: -257.508405 where: bonds (distance) C4'-P energy: -44.815 bonds (distance) P-C4' energy: -50.881 flat angles C4'-P-C4' energy: -57.309 flat angles P-C4'-P energy: -36.731 tors. eta vs tors. theta energy: -67.772 Dist. restrs. and SS energy: 2.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -841.950134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.950134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.069789 (E_RNA) where: Base-Base interactions energy: -590.711 where: short stacking energy: -237.280 Base-Backbone interact. energy: -1.433 local terms energy: -250.925377 where: bonds (distance) C4'-P energy: -41.481 bonds (distance) P-C4' energy: -51.205 flat angles C4'-P-C4' energy: -56.273 flat angles P-C4'-P energy: -36.520 tors. eta vs tors. theta energy: -65.446 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -843.733852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.733852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.228743 (E_RNA) where: Base-Base interactions energy: -602.355 where: short stacking energy: -242.733 Base-Backbone interact. energy: 0.621 local terms energy: -243.493896 where: bonds (distance) C4'-P energy: -35.371 bonds (distance) P-C4' energy: -48.795 flat angles C4'-P-C4' energy: -53.803 flat angles P-C4'-P energy: -37.387 tors. eta vs tors. theta energy: -68.138 Dist. restrs. and SS energy: 1.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -800.606681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.606681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.110684 (E_RNA) where: Base-Base interactions energy: -568.359 where: short stacking energy: -233.617 Base-Backbone interact. energy: -0.414 local terms energy: -232.338313 where: bonds (distance) C4'-P energy: -37.776 bonds (distance) P-C4' energy: -52.089 flat angles C4'-P-C4' energy: -48.612 flat angles P-C4'-P energy: -32.721 tors. eta vs tors. theta energy: -61.141 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -748.293532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.293532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.600878 (E_RNA) where: Base-Base interactions energy: -541.744 where: short stacking energy: -226.199 Base-Backbone interact. energy: -0.867 local terms energy: -205.990173 where: bonds (distance) C4'-P energy: -37.751 bonds (distance) P-C4' energy: -41.339 flat angles C4'-P-C4' energy: -49.597 flat angles P-C4'-P energy: -26.936 tors. eta vs tors. theta energy: -50.367 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -740.847870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.847870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.096882 (E_RNA) where: Base-Base interactions energy: -528.430 where: short stacking energy: -205.139 Base-Backbone interact. energy: 0.101 local terms energy: -212.768168 where: bonds (distance) C4'-P energy: -41.000 bonds (distance) P-C4' energy: -44.111 flat angles C4'-P-C4' energy: -49.914 flat angles P-C4'-P energy: -34.775 tors. eta vs tors. theta energy: -42.968 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -758.147663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.147663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.830480 (E_RNA) where: Base-Base interactions energy: -540.424 where: short stacking energy: -226.868 Base-Backbone interact. energy: -0.463 local terms energy: -218.942675 where: bonds (distance) C4'-P energy: -37.125 bonds (distance) P-C4' energy: -40.887 flat angles C4'-P-C4' energy: -43.526 flat angles P-C4'-P energy: -32.601 tors. eta vs tors. theta energy: -64.803 Dist. restrs. and SS energy: 1.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -689.763197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.763197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.405297 (E_RNA) where: Base-Base interactions energy: -506.413 where: short stacking energy: -198.009 Base-Backbone interact. energy: -1.603 local terms energy: -182.389521 where: bonds (distance) C4'-P energy: -29.910 bonds (distance) P-C4' energy: -38.040 flat angles C4'-P-C4' energy: -45.360 flat angles P-C4'-P energy: -18.785 tors. eta vs tors. theta energy: -50.295 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -638.873507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.873507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.751340 (E_RNA) where: Base-Base interactions energy: -459.813 where: short stacking energy: -191.143 Base-Backbone interact. energy: 0.367 local terms energy: -184.305513 where: bonds (distance) C4'-P energy: -29.891 bonds (distance) P-C4' energy: -34.232 flat angles C4'-P-C4' energy: -46.211 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -52.035 Dist. restrs. and SS energy: 4.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -904.254592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.254592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.856319 (E_RNA) where: Base-Base interactions energy: -661.554 where: short stacking energy: -247.747 Base-Backbone interact. energy: -2.113 local terms energy: -241.189131 where: bonds (distance) C4'-P energy: -41.254 bonds (distance) P-C4' energy: -51.178 flat angles C4'-P-C4' energy: -50.700 flat angles P-C4'-P energy: -36.251 tors. eta vs tors. theta energy: -61.807 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -876.500465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.500465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.055245 (E_RNA) where: Base-Base interactions energy: -633.776 where: short stacking energy: -248.689 Base-Backbone interact. energy: 0.108 local terms energy: -243.386998 where: bonds (distance) C4'-P energy: -47.029 bonds (distance) P-C4' energy: -49.084 flat angles C4'-P-C4' energy: -55.654 flat angles P-C4'-P energy: -34.217 tors. eta vs tors. theta energy: -57.403 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -849.904739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.904739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.257722 (E_RNA) where: Base-Base interactions energy: -603.382 where: short stacking energy: -242.690 Base-Backbone interact. energy: -0.407 local terms energy: -247.468492 where: bonds (distance) C4'-P energy: -43.791 bonds (distance) P-C4' energy: -49.068 flat angles C4'-P-C4' energy: -50.699 flat angles P-C4'-P energy: -38.236 tors. eta vs tors. theta energy: -65.676 Dist. restrs. and SS energy: 1.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -840.410995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.410995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.566849 (E_RNA) where: Base-Base interactions energy: -608.971 where: short stacking energy: -248.501 Base-Backbone interact. energy: -0.034 local terms energy: -232.561790 where: bonds (distance) C4'-P energy: -38.947 bonds (distance) P-C4' energy: -38.946 flat angles C4'-P-C4' energy: -50.482 flat angles P-C4'-P energy: -39.372 tors. eta vs tors. theta energy: -64.815 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -827.048975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.048975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.737545 (E_RNA) where: Base-Base interactions energy: -585.110 where: short stacking energy: -247.909 Base-Backbone interact. energy: 0.122 local terms energy: -242.749292 where: bonds (distance) C4'-P energy: -44.363 bonds (distance) P-C4' energy: -50.440 flat angles C4'-P-C4' energy: -49.657 flat angles P-C4'-P energy: -34.807 tors. eta vs tors. theta energy: -63.482 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -765.792627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.792627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.655257 (E_RNA) where: Base-Base interactions energy: -551.048 where: short stacking energy: -231.687 Base-Backbone interact. energy: -1.378 local terms energy: -214.229279 where: bonds (distance) C4'-P energy: -48.287 bonds (distance) P-C4' energy: -37.712 flat angles C4'-P-C4' energy: -35.738 flat angles P-C4'-P energy: -34.243 tors. eta vs tors. theta energy: -58.248 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -726.054342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.054342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.614880 (E_RNA) where: Base-Base interactions energy: -515.198 where: short stacking energy: -213.877 Base-Backbone interact. energy: -0.625 local terms energy: -210.791796 where: bonds (distance) C4'-P energy: -37.253 bonds (distance) P-C4' energy: -50.264 flat angles C4'-P-C4' energy: -44.538 flat angles P-C4'-P energy: -29.928 tors. eta vs tors. theta energy: -48.810 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -718.984520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.984520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.993282 (E_RNA) where: Base-Base interactions energy: -503.026 where: short stacking energy: -214.543 Base-Backbone interact. energy: 0.849 local terms energy: -217.815527 where: bonds (distance) C4'-P energy: -42.785 bonds (distance) P-C4' energy: -45.104 flat angles C4'-P-C4' energy: -48.743 flat angles P-C4'-P energy: -27.668 tors. eta vs tors. theta energy: -53.516 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -727.364358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.364358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.638827 (E_RNA) where: Base-Base interactions energy: -510.850 where: short stacking energy: -201.447 Base-Backbone interact. energy: -1.877 local terms energy: -215.911009 where: bonds (distance) C4'-P energy: -40.450 bonds (distance) P-C4' energy: -45.665 flat angles C4'-P-C4' energy: -54.691 flat angles P-C4'-P energy: -27.811 tors. eta vs tors. theta energy: -47.294 Dist. restrs. and SS energy: 1.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -641.552865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.552865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.904912 (E_RNA) where: Base-Base interactions energy: -460.622 where: short stacking energy: -183.289 Base-Backbone interact. energy: -1.368 local terms energy: -180.914510 where: bonds (distance) C4'-P energy: -36.412 bonds (distance) P-C4' energy: -47.254 flat angles C4'-P-C4' energy: -31.831 flat angles P-C4'-P energy: -28.535 tors. eta vs tors. theta energy: -36.883 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -901.493030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.493030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.037788 (E_RNA) where: Base-Base interactions energy: -654.543 where: short stacking energy: -264.582 Base-Backbone interact. energy: -1.482 local terms energy: -246.013176 where: bonds (distance) C4'-P energy: -43.037 bonds (distance) P-C4' energy: -43.245 flat angles C4'-P-C4' energy: -52.495 flat angles P-C4'-P energy: -41.043 tors. eta vs tors. theta energy: -66.193 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -880.481150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.481150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.383117 (E_RNA) where: Base-Base interactions energy: -634.008 where: short stacking energy: -250.995 Base-Backbone interact. energy: -0.391 local terms energy: -248.984452 where: bonds (distance) C4'-P energy: -48.156 bonds (distance) P-C4' energy: -46.634 flat angles C4'-P-C4' energy: -56.028 flat angles P-C4'-P energy: -34.190 tors. eta vs tors. theta energy: -63.976 Dist. restrs. and SS energy: 2.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -861.988347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.988347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.613457 (E_RNA) where: Base-Base interactions energy: -622.569 where: short stacking energy: -256.534 Base-Backbone interact. energy: -0.501 local terms energy: -239.543236 where: bonds (distance) C4'-P energy: -44.838 bonds (distance) P-C4' energy: -40.194 flat angles C4'-P-C4' energy: -52.877 flat angles P-C4'-P energy: -42.240 tors. eta vs tors. theta energy: -59.395 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -861.122984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.122984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.575159 (E_RNA) where: Base-Base interactions energy: -625.636 where: short stacking energy: -244.189 Base-Backbone interact. energy: 0.595 local terms energy: -237.534467 where: bonds (distance) C4'-P energy: -42.087 bonds (distance) P-C4' energy: -43.675 flat angles C4'-P-C4' energy: -51.593 flat angles P-C4'-P energy: -32.291 tors. eta vs tors. theta energy: -67.889 Dist. restrs. and SS energy: 1.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -797.738360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.738360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.286730 (E_RNA) where: Base-Base interactions energy: -562.946 where: short stacking energy: -229.693 Base-Backbone interact. energy: -1.187 local terms energy: -234.153226 where: bonds (distance) C4'-P energy: -44.686 bonds (distance) P-C4' energy: -47.946 flat angles C4'-P-C4' energy: -49.555 flat angles P-C4'-P energy: -36.885 tors. eta vs tors. theta energy: -55.081 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -785.139918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.139918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.251492 (E_RNA) where: Base-Base interactions energy: -566.981 where: short stacking energy: -224.992 Base-Backbone interact. energy: -2.333 local terms energy: -216.937628 where: bonds (distance) C4'-P energy: -33.365 bonds (distance) P-C4' energy: -39.086 flat angles C4'-P-C4' energy: -46.463 flat angles P-C4'-P energy: -35.306 tors. eta vs tors. theta energy: -62.717 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -766.956160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.956160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.678761 (E_RNA) where: Base-Base interactions energy: -547.810 where: short stacking energy: -228.939 Base-Backbone interact. energy: -0.046 local terms energy: -219.822150 where: bonds (distance) C4'-P energy: -39.158 bonds (distance) P-C4' energy: -50.587 flat angles C4'-P-C4' energy: -48.566 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -56.990 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -713.026999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.026999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.647907 (E_RNA) where: Base-Base interactions energy: -519.271 where: short stacking energy: -208.151 Base-Backbone interact. energy: -0.824 local terms energy: -193.553239 where: bonds (distance) C4'-P energy: -43.759 bonds (distance) P-C4' energy: -40.269 flat angles C4'-P-C4' energy: -41.937 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -44.445 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -732.679224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.679224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.308737 (E_RNA) where: Base-Base interactions energy: -531.796 where: short stacking energy: -216.376 Base-Backbone interact. energy: -0.776 local terms energy: -200.736023 where: bonds (distance) C4'-P energy: -46.060 bonds (distance) P-C4' energy: -21.040 flat angles C4'-P-C4' energy: -45.549 flat angles P-C4'-P energy: -33.649 tors. eta vs tors. theta energy: -54.438 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -674.742055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.742055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.153530 (E_RNA) where: Base-Base interactions energy: -498.773 where: short stacking energy: -200.293 Base-Backbone interact. energy: -0.752 local terms energy: -175.627944 where: bonds (distance) C4'-P energy: -29.517 bonds (distance) P-C4' energy: -39.865 flat angles C4'-P-C4' energy: -42.619 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -39.790 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -900.623087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.623087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.703096 (E_RNA) where: Base-Base interactions energy: -646.968 where: short stacking energy: -260.109 Base-Backbone interact. energy: 0.759 local terms energy: -254.493380 where: bonds (distance) C4'-P energy: -41.941 bonds (distance) P-C4' energy: -52.619 flat angles C4'-P-C4' energy: -61.162 flat angles P-C4'-P energy: -37.465 tors. eta vs tors. theta energy: -61.305 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -879.947137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.947137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.303876 (E_RNA) where: Base-Base interactions energy: -624.897 where: short stacking energy: -254.835 Base-Backbone interact. energy: -0.921 local terms energy: -254.486211 where: bonds (distance) C4'-P energy: -38.596 bonds (distance) P-C4' energy: -43.024 flat angles C4'-P-C4' energy: -56.138 flat angles P-C4'-P energy: -43.339 tors. eta vs tors. theta energy: -73.390 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -867.836847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.836847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.413315 (E_RNA) where: Base-Base interactions energy: -626.505 where: short stacking energy: -256.855 Base-Backbone interact. energy: -2.363 local terms energy: -239.546064 where: bonds (distance) C4'-P energy: -43.835 bonds (distance) P-C4' energy: -47.181 flat angles C4'-P-C4' energy: -52.928 flat angles P-C4'-P energy: -29.753 tors. eta vs tors. theta energy: -65.849 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -830.610890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.610890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.683786 (E_RNA) where: Base-Base interactions energy: -598.072 where: short stacking energy: -246.980 Base-Backbone interact. energy: 3.844 local terms energy: -237.456512 where: bonds (distance) C4'-P energy: -46.418 bonds (distance) P-C4' energy: -44.121 flat angles C4'-P-C4' energy: -55.681 flat angles P-C4'-P energy: -32.661 tors. eta vs tors. theta energy: -58.576 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -801.731971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.731971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.387228 (E_RNA) where: Base-Base interactions energy: -572.396 where: short stacking energy: -226.798 Base-Backbone interact. energy: 1.561 local terms energy: -231.551304 where: bonds (distance) C4'-P energy: -54.545 bonds (distance) P-C4' energy: -43.307 flat angles C4'-P-C4' energy: -45.290 flat angles P-C4'-P energy: -29.828 tors. eta vs tors. theta energy: -58.581 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -773.451123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.451123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.918262 (E_RNA) where: Base-Base interactions energy: -547.277 where: short stacking energy: -224.466 Base-Backbone interact. energy: -0.899 local terms energy: -225.742739 where: bonds (distance) C4'-P energy: -38.952 bonds (distance) P-C4' energy: -41.810 flat angles C4'-P-C4' energy: -53.443 flat angles P-C4'-P energy: -37.747 tors. eta vs tors. theta energy: -53.791 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -769.069299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.069299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.422830 (E_RNA) where: Base-Base interactions energy: -534.769 where: short stacking energy: -232.883 Base-Backbone interact. energy: -0.976 local terms energy: -234.678202 where: bonds (distance) C4'-P energy: -45.004 bonds (distance) P-C4' energy: -49.100 flat angles C4'-P-C4' energy: -51.665 flat angles P-C4'-P energy: -30.745 tors. eta vs tors. theta energy: -58.164 Dist. restrs. and SS energy: 1.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -714.937789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.937789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.642365 (E_RNA) where: Base-Base interactions energy: -507.410 where: short stacking energy: -210.058 Base-Backbone interact. energy: -0.109 local terms energy: -208.123262 where: bonds (distance) C4'-P energy: -44.719 bonds (distance) P-C4' energy: -46.259 flat angles C4'-P-C4' energy: -50.605 flat angles P-C4'-P energy: -16.800 tors. eta vs tors. theta energy: -49.741 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -713.598532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.598532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.914564 (E_RNA) where: Base-Base interactions energy: -503.517 where: short stacking energy: -207.047 Base-Backbone interact. energy: -0.833 local terms energy: -210.565347 where: bonds (distance) C4'-P energy: -46.652 bonds (distance) P-C4' energy: -35.204 flat angles C4'-P-C4' energy: -42.799 flat angles P-C4'-P energy: -32.590 tors. eta vs tors. theta energy: -53.319 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -649.725445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.725445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.467994 (E_RNA) where: Base-Base interactions energy: -461.408 where: short stacking energy: -192.559 Base-Backbone interact. energy: -0.327 local terms energy: -188.732998 where: bonds (distance) C4'-P energy: -33.347 bonds (distance) P-C4' energy: -48.748 flat angles C4'-P-C4' energy: -40.234 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -43.112 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -901.070218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.070218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.196963 (E_RNA) where: Base-Base interactions energy: -637.055 where: short stacking energy: -260.258 Base-Backbone interact. energy: -1.887 local terms energy: -262.254612 where: bonds (distance) C4'-P energy: -53.409 bonds (distance) P-C4' energy: -50.729 flat angles C4'-P-C4' energy: -55.536 flat angles P-C4'-P energy: -40.947 tors. eta vs tors. theta energy: -61.634 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -874.469364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.469364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.959392 (E_RNA) where: Base-Base interactions energy: -611.683 where: short stacking energy: -252.100 Base-Backbone interact. energy: -1.320 local terms energy: -261.956860 where: bonds (distance) C4'-P energy: -52.746 bonds (distance) P-C4' energy: -49.394 flat angles C4'-P-C4' energy: -52.912 flat angles P-C4'-P energy: -35.755 tors. eta vs tors. theta energy: -71.149 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -875.422436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.422436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.173586 (E_RNA) where: Base-Base interactions energy: -634.772 where: short stacking energy: -254.344 Base-Backbone interact. energy: 1.136 local terms energy: -242.537755 where: bonds (distance) C4'-P energy: -45.820 bonds (distance) P-C4' energy: -44.454 flat angles C4'-P-C4' energy: -50.439 flat angles P-C4'-P energy: -36.364 tors. eta vs tors. theta energy: -65.460 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -826.018487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.018487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.035990 (E_RNA) where: Base-Base interactions energy: -577.820 where: short stacking energy: -230.179 Base-Backbone interact. energy: -0.539 local terms energy: -248.677099 where: bonds (distance) C4'-P energy: -45.816 bonds (distance) P-C4' energy: -48.759 flat angles C4'-P-C4' energy: -62.012 flat angles P-C4'-P energy: -30.083 tors. eta vs tors. theta energy: -62.007 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -798.127345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.127345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.511892 (E_RNA) where: Base-Base interactions energy: -574.981 where: short stacking energy: -244.594 Base-Backbone interact. energy: -1.293 local terms energy: -222.238386 where: bonds (distance) C4'-P energy: -36.414 bonds (distance) P-C4' energy: -38.929 flat angles C4'-P-C4' energy: -53.801 flat angles P-C4'-P energy: -26.199 tors. eta vs tors. theta energy: -66.896 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -785.996561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.996561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.219495 (E_RNA) where: Base-Base interactions energy: -564.646 where: short stacking energy: -218.216 Base-Backbone interact. energy: -1.757 local terms energy: -219.816173 where: bonds (distance) C4'-P energy: -38.191 bonds (distance) P-C4' energy: -43.367 flat angles C4'-P-C4' energy: -48.805 flat angles P-C4'-P energy: -31.689 tors. eta vs tors. theta energy: -57.764 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -735.059108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.059108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.731271 (E_RNA) where: Base-Base interactions energy: -513.634 where: short stacking energy: -209.907 Base-Backbone interact. energy: -0.552 local terms energy: -222.544937 where: bonds (distance) C4'-P energy: -41.311 bonds (distance) P-C4' energy: -40.756 flat angles C4'-P-C4' energy: -48.012 flat angles P-C4'-P energy: -35.242 tors. eta vs tors. theta energy: -57.224 Dist. restrs. and SS energy: 1.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -752.004154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.004154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.572449 (E_RNA) where: Base-Base interactions energy: -535.429 where: short stacking energy: -229.770 Base-Backbone interact. energy: -0.677 local terms energy: -216.466392 where: bonds (distance) C4'-P energy: -30.014 bonds (distance) P-C4' energy: -46.981 flat angles C4'-P-C4' energy: -50.622 flat angles P-C4'-P energy: -29.155 tors. eta vs tors. theta energy: -59.694 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -705.214272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.214272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.999944 (E_RNA) where: Base-Base interactions energy: -504.441 where: short stacking energy: -196.246 Base-Backbone interact. energy: -1.352 local terms energy: -200.206845 where: bonds (distance) C4'-P energy: -45.412 bonds (distance) P-C4' energy: -33.161 flat angles C4'-P-C4' energy: -43.606 flat angles P-C4'-P energy: -28.558 tors. eta vs tors. theta energy: -49.470 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -643.454094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.454094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.889956 (E_RNA) where: Base-Base interactions energy: -472.746 where: short stacking energy: -182.347 Base-Backbone interact. energy: 1.554 local terms energy: -173.698108 where: bonds (distance) C4'-P energy: -34.042 bonds (distance) P-C4' energy: -30.122 flat angles C4'-P-C4' energy: -41.509 flat angles P-C4'-P energy: -29.749 tors. eta vs tors. theta energy: -38.277 Dist. restrs. and SS energy: 1.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -894.812013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.812013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.460804 (E_RNA) where: Base-Base interactions energy: -645.016 where: short stacking energy: -255.759 Base-Backbone interact. energy: -2.678 local terms energy: -247.766779 where: bonds (distance) C4'-P energy: -49.499 bonds (distance) P-C4' energy: -40.873 flat angles C4'-P-C4' energy: -56.133 flat angles P-C4'-P energy: -35.730 tors. eta vs tors. theta energy: -65.532 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -862.839669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.839669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.085006 (E_RNA) where: Base-Base interactions energy: -611.950 where: short stacking energy: -250.319 Base-Backbone interact. energy: -1.176 local terms energy: -250.959395 where: bonds (distance) C4'-P energy: -45.808 bonds (distance) P-C4' energy: -49.242 flat angles C4'-P-C4' energy: -54.147 flat angles P-C4'-P energy: -36.713 tors. eta vs tors. theta energy: -65.048 Dist. restrs. and SS energy: 1.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -861.704620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.704620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.322963 (E_RNA) where: Base-Base interactions energy: -623.152 where: short stacking energy: -254.098 Base-Backbone interact. energy: -1.149 local terms energy: -238.022266 where: bonds (distance) C4'-P energy: -42.075 bonds (distance) P-C4' energy: -42.660 flat angles C4'-P-C4' energy: -47.923 flat angles P-C4'-P energy: -34.834 tors. eta vs tors. theta energy: -70.530 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -839.718068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.718068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.459992 (E_RNA) where: Base-Base interactions energy: -603.489 where: short stacking energy: -244.682 Base-Backbone interact. energy: -0.037 local terms energy: -237.933786 where: bonds (distance) C4'-P energy: -39.416 bonds (distance) P-C4' energy: -42.967 flat angles C4'-P-C4' energy: -55.068 flat angles P-C4'-P energy: -36.015 tors. eta vs tors. theta energy: -64.468 Dist. restrs. and SS energy: 1.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -793.985592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.985592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.753941 (E_RNA) where: Base-Base interactions energy: -569.438 where: short stacking energy: -222.289 Base-Backbone interact. energy: -0.499 local terms energy: -225.816866 where: bonds (distance) C4'-P energy: -40.503 bonds (distance) P-C4' energy: -41.688 flat angles C4'-P-C4' energy: -52.410 flat angles P-C4'-P energy: -29.654 tors. eta vs tors. theta energy: -61.561 Dist. restrs. and SS energy: 1.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -793.271919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.271919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.667103 (E_RNA) where: Base-Base interactions energy: -550.623 where: short stacking energy: -221.952 Base-Backbone interact. energy: -3.840 local terms energy: -239.203804 where: bonds (distance) C4'-P energy: -44.746 bonds (distance) P-C4' energy: -51.119 flat angles C4'-P-C4' energy: -55.702 flat angles P-C4'-P energy: -33.940 tors. eta vs tors. theta energy: -53.696 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -747.932859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.932859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.635617 (E_RNA) where: Base-Base interactions energy: -537.049 where: short stacking energy: -218.113 Base-Backbone interact. energy: -0.639 local terms energy: -210.947815 where: bonds (distance) C4'-P energy: -37.241 bonds (distance) P-C4' energy: -34.425 flat angles C4'-P-C4' energy: -43.874 flat angles P-C4'-P energy: -32.232 tors. eta vs tors. theta energy: -63.176 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -739.052337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.052337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.411865 (E_RNA) where: Base-Base interactions energy: -521.082 where: short stacking energy: -200.360 Base-Backbone interact. energy: -3.673 local terms energy: -214.657311 where: bonds (distance) C4'-P energy: -41.308 bonds (distance) P-C4' energy: -45.211 flat angles C4'-P-C4' energy: -44.065 flat angles P-C4'-P energy: -30.097 tors. eta vs tors. theta energy: -53.976 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -724.654587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.654587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.195029 (E_RNA) where: Base-Base interactions energy: -522.675 where: short stacking energy: -209.602 Base-Backbone interact. energy: -0.795 local terms energy: -201.724559 where: bonds (distance) C4'-P energy: -38.692 bonds (distance) P-C4' energy: -42.450 flat angles C4'-P-C4' energy: -36.935 flat angles P-C4'-P energy: -34.056 tors. eta vs tors. theta energy: -49.592 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -620.840614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.840614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.289842 (E_RNA) where: Base-Base interactions energy: -454.142 where: short stacking energy: -190.885 Base-Backbone interact. energy: -0.307 local terms energy: -168.840306 where: bonds (distance) C4'-P energy: -31.348 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -47.362 flat angles P-C4'-P energy: -27.528 tors. eta vs tors. theta energy: -35.398 Dist. restrs. and SS energy: 2.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -896.164899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.164899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.149990 (E_RNA) where: Base-Base interactions energy: -631.588 where: short stacking energy: -265.150 Base-Backbone interact. energy: -0.509 local terms energy: -265.053248 where: bonds (distance) C4'-P energy: -54.129 bonds (distance) P-C4' energy: -50.598 flat angles C4'-P-C4' energy: -58.433 flat angles P-C4'-P energy: -40.387 tors. eta vs tors. theta energy: -61.507 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -866.501470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.501470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.285540 (E_RNA) where: Base-Base interactions energy: -608.587 where: short stacking energy: -257.117 Base-Backbone interact. energy: -0.157 local terms energy: -259.541959 where: bonds (distance) C4'-P energy: -44.123 bonds (distance) P-C4' energy: -45.380 flat angles C4'-P-C4' energy: -58.628 flat angles P-C4'-P energy: -39.410 tors. eta vs tors. theta energy: -72.001 Dist. restrs. and SS energy: 1.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -847.136660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.136660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.839327 (E_RNA) where: Base-Base interactions energy: -602.272 where: short stacking energy: -251.798 Base-Backbone interact. energy: -0.900 local terms energy: -244.667584 where: bonds (distance) C4'-P energy: -45.064 bonds (distance) P-C4' energy: -42.655 flat angles C4'-P-C4' energy: -54.226 flat angles P-C4'-P energy: -39.320 tors. eta vs tors. theta energy: -63.402 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -821.472907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.472907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.509189 (E_RNA) where: Base-Base interactions energy: -588.567 where: short stacking energy: -225.959 Base-Backbone interact. energy: -1.496 local terms energy: -232.446290 where: bonds (distance) C4'-P energy: -46.942 bonds (distance) P-C4' energy: -44.330 flat angles C4'-P-C4' energy: -45.183 flat angles P-C4'-P energy: -29.925 tors. eta vs tors. theta energy: -66.066 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -800.804245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.804245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.198869 (E_RNA) where: Base-Base interactions energy: -565.080 where: short stacking energy: -242.149 Base-Backbone interact. energy: -1.154 local terms energy: -234.965161 where: bonds (distance) C4'-P energy: -41.163 bonds (distance) P-C4' energy: -37.944 flat angles C4'-P-C4' energy: -58.787 flat angles P-C4'-P energy: -35.499 tors. eta vs tors. theta energy: -61.572 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -788.767342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.767342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.798589 (E_RNA) where: Base-Base interactions energy: -555.750 where: short stacking energy: -229.350 Base-Backbone interact. energy: -0.692 local terms energy: -233.356083 where: bonds (distance) C4'-P energy: -45.262 bonds (distance) P-C4' energy: -46.742 flat angles C4'-P-C4' energy: -53.761 flat angles P-C4'-P energy: -26.893 tors. eta vs tors. theta energy: -60.698 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -745.274398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.274398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.317594 (E_RNA) where: Base-Base interactions energy: -532.081 where: short stacking energy: -213.902 Base-Backbone interact. energy: 3.155 local terms energy: -218.391787 where: bonds (distance) C4'-P energy: -42.082 bonds (distance) P-C4' energy: -45.231 flat angles C4'-P-C4' energy: -47.091 flat angles P-C4'-P energy: -28.697 tors. eta vs tors. theta energy: -55.291 Dist. restrs. and SS energy: 2.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -745.160431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.160431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.980433 (E_RNA) where: Base-Base interactions energy: -534.761 where: short stacking energy: -205.214 Base-Backbone interact. energy: -2.202 local terms energy: -209.017239 where: bonds (distance) C4'-P energy: -39.192 bonds (distance) P-C4' energy: -35.457 flat angles C4'-P-C4' energy: -49.142 flat angles P-C4'-P energy: -27.411 tors. eta vs tors. theta energy: -57.816 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -651.883332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.883332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.702390 (E_RNA) where: Base-Base interactions energy: -451.639 where: short stacking energy: -176.712 Base-Backbone interact. energy: -1.173 local terms energy: -199.890668 where: bonds (distance) C4'-P energy: -42.007 bonds (distance) P-C4' energy: -41.208 flat angles C4'-P-C4' energy: -50.504 flat angles P-C4'-P energy: -31.019 tors. eta vs tors. theta energy: -35.152 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -690.497428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.497428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.264384 (E_RNA) where: Base-Base interactions energy: -486.601 where: short stacking energy: -200.472 Base-Backbone interact. energy: 0.369 local terms energy: -205.032119 where: bonds (distance) C4'-P energy: -46.560 bonds (distance) P-C4' energy: -45.969 flat angles C4'-P-C4' energy: -41.430 flat angles P-C4'-P energy: -31.417 tors. eta vs tors. theta energy: -39.656 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -906.629479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.629479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.838419 (E_RNA) where: Base-Base interactions energy: -642.830 where: short stacking energy: -263.478 Base-Backbone interact. energy: -1.144 local terms energy: -262.864965 where: bonds (distance) C4'-P energy: -46.163 bonds (distance) P-C4' energy: -53.339 flat angles C4'-P-C4' energy: -50.761 flat angles P-C4'-P energy: -46.426 tors. eta vs tors. theta energy: -66.176 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -843.163574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.163574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.506273 (E_RNA) where: Base-Base interactions energy: -594.223 where: short stacking energy: -237.635 Base-Backbone interact. energy: -0.099 local terms energy: -250.183629 where: bonds (distance) C4'-P energy: -49.142 bonds (distance) P-C4' energy: -47.370 flat angles C4'-P-C4' energy: -53.051 flat angles P-C4'-P energy: -34.649 tors. eta vs tors. theta energy: -65.971 Dist. restrs. and SS energy: 1.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -829.192413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.192413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.305364 (E_RNA) where: Base-Base interactions energy: -595.204 where: short stacking energy: -254.413 Base-Backbone interact. energy: 0.536 local terms energy: -235.637040 where: bonds (distance) C4'-P energy: -43.348 bonds (distance) P-C4' energy: -47.678 flat angles C4'-P-C4' energy: -55.995 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -69.418 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -816.401998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.401998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.110920 (E_RNA) where: Base-Base interactions energy: -575.571 where: short stacking energy: -244.964 Base-Backbone interact. energy: 0.318 local terms energy: -241.858021 where: bonds (distance) C4'-P energy: -36.515 bonds (distance) P-C4' energy: -48.770 flat angles C4'-P-C4' energy: -48.374 flat angles P-C4'-P energy: -38.278 tors. eta vs tors. theta energy: -69.922 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -791.066498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.066498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.611992 (E_RNA) where: Base-Base interactions energy: -595.039 where: short stacking energy: -225.056 Base-Backbone interact. energy: -0.972 local terms energy: -195.601812 where: bonds (distance) C4'-P energy: -42.522 bonds (distance) P-C4' energy: -29.244 flat angles C4'-P-C4' energy: -42.308 flat angles P-C4'-P energy: -33.152 tors. eta vs tors. theta energy: -48.375 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -801.908817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.908817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.776121 (E_RNA) where: Base-Base interactions energy: -561.378 where: short stacking energy: -232.272 Base-Backbone interact. energy: -0.812 local terms energy: -240.586188 where: bonds (distance) C4'-P energy: -46.055 bonds (distance) P-C4' energy: -39.827 flat angles C4'-P-C4' energy: -55.757 flat angles P-C4'-P energy: -39.772 tors. eta vs tors. theta energy: -59.175 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -730.947834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.947834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.908515 (E_RNA) where: Base-Base interactions energy: -518.797 where: short stacking energy: -213.641 Base-Backbone interact. energy: -1.161 local terms energy: -211.949673 where: bonds (distance) C4'-P energy: -34.651 bonds (distance) P-C4' energy: -45.633 flat angles C4'-P-C4' energy: -47.885 flat angles P-C4'-P energy: -33.847 tors. eta vs tors. theta energy: -49.934 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -721.172392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.172392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.644889 (E_RNA) where: Base-Base interactions energy: -514.140 where: short stacking energy: -195.225 Base-Backbone interact. energy: 1.154 local terms energy: -208.658425 where: bonds (distance) C4'-P energy: -34.330 bonds (distance) P-C4' energy: -40.050 flat angles C4'-P-C4' energy: -50.215 flat angles P-C4'-P energy: -33.469 tors. eta vs tors. theta energy: -50.595 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -666.750918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.750918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.223795 (E_RNA) where: Base-Base interactions energy: -470.929 where: short stacking energy: -190.284 Base-Backbone interact. energy: -2.204 local terms energy: -195.090340 where: bonds (distance) C4'-P energy: -40.456 bonds (distance) P-C4' energy: -47.358 flat angles C4'-P-C4' energy: -44.080 flat angles P-C4'-P energy: -17.437 tors. eta vs tors. theta energy: -45.761 Dist. restrs. and SS energy: 1.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -680.189683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.189683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.234032 (E_RNA) where: Base-Base interactions energy: -491.725 where: short stacking energy: -199.034 Base-Backbone interact. energy: -0.997 local terms energy: -188.511789 where: bonds (distance) C4'-P energy: -43.877 bonds (distance) P-C4' energy: -34.568 flat angles C4'-P-C4' energy: -36.060 flat angles P-C4'-P energy: -26.414 tors. eta vs tors. theta energy: -47.593 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -908.677848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.677848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.993687 (E_RNA) where: Base-Base interactions energy: -641.491 where: short stacking energy: -259.287 Base-Backbone interact. energy: -0.989 local terms energy: -267.513200 where: bonds (distance) C4'-P energy: -54.273 bonds (distance) P-C4' energy: -50.811 flat angles C4'-P-C4' energy: -54.669 flat angles P-C4'-P energy: -41.092 tors. eta vs tors. theta energy: -66.668 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -877.766963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.766963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.112453 (E_RNA) where: Base-Base interactions energy: -613.774 where: short stacking energy: -254.270 Base-Backbone interact. energy: -1.648 local terms energy: -262.690336 where: bonds (distance) C4'-P energy: -42.905 bonds (distance) P-C4' energy: -53.720 flat angles C4'-P-C4' energy: -57.933 flat angles P-C4'-P energy: -36.937 tors. eta vs tors. theta energy: -71.196 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -851.016860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.016860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.997494 (E_RNA) where: Base-Base interactions energy: -594.380 where: short stacking energy: -249.198 Base-Backbone interact. energy: -0.259 local terms energy: -257.359177 where: bonds (distance) C4'-P energy: -51.455 bonds (distance) P-C4' energy: -53.721 flat angles C4'-P-C4' energy: -57.216 flat angles P-C4'-P energy: -32.066 tors. eta vs tors. theta energy: -62.901 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -808.388480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.388480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.482765 (E_RNA) where: Base-Base interactions energy: -567.059 where: short stacking energy: -229.916 Base-Backbone interact. energy: -1.805 local terms energy: -241.618197 where: bonds (distance) C4'-P energy: -41.036 bonds (distance) P-C4' energy: -52.445 flat angles C4'-P-C4' energy: -55.239 flat angles P-C4'-P energy: -30.424 tors. eta vs tors. theta energy: -62.475 Dist. restrs. and SS energy: 2.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -818.769369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.769369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.580044 (E_RNA) where: Base-Base interactions energy: -582.855 where: short stacking energy: -243.171 Base-Backbone interact. energy: -2.164 local terms energy: -234.561096 where: bonds (distance) C4'-P energy: -44.976 bonds (distance) P-C4' energy: -40.256 flat angles C4'-P-C4' energy: -47.111 flat angles P-C4'-P energy: -32.324 tors. eta vs tors. theta energy: -69.894 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -773.247341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.247341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.964907 (E_RNA) where: Base-Base interactions energy: -557.911 where: short stacking energy: -232.678 Base-Backbone interact. energy: -0.822 local terms energy: -216.231700 where: bonds (distance) C4'-P energy: -37.363 bonds (distance) P-C4' energy: -32.623 flat angles C4'-P-C4' energy: -52.535 flat angles P-C4'-P energy: -39.438 tors. eta vs tors. theta energy: -54.274 Dist. restrs. and SS energy: 1.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -751.927068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.927068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.083448 (E_RNA) where: Base-Base interactions energy: -535.270 where: short stacking energy: -226.827 Base-Backbone interact. energy: -1.510 local terms energy: -217.303976 where: bonds (distance) C4'-P energy: -37.084 bonds (distance) P-C4' energy: -51.724 flat angles C4'-P-C4' energy: -40.253 flat angles P-C4'-P energy: -30.719 tors. eta vs tors. theta energy: -57.523 Dist. restrs. and SS energy: 2.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -713.908433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.908433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.541553 (E_RNA) where: Base-Base interactions energy: -512.052 where: short stacking energy: -200.495 Base-Backbone interact. energy: 2.826 local terms energy: -205.316356 where: bonds (distance) C4'-P energy: -40.482 bonds (distance) P-C4' energy: -37.302 flat angles C4'-P-C4' energy: -48.682 flat angles P-C4'-P energy: -31.036 tors. eta vs tors. theta energy: -47.814 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -696.451609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.451609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.399698 (E_RNA) where: Base-Base interactions energy: -514.514 where: short stacking energy: -206.096 Base-Backbone interact. energy: 2.051 local terms energy: -186.935870 where: bonds (distance) C4'-P energy: -38.215 bonds (distance) P-C4' energy: -43.982 flat angles C4'-P-C4' energy: -40.085 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -43.200 Dist. restrs. and SS energy: 2.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -650.479101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.479101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.967384 (E_RNA) where: Base-Base interactions energy: -459.102 where: short stacking energy: -184.369 Base-Backbone interact. energy: 0.148 local terms energy: -193.013573 where: bonds (distance) C4'-P energy: -40.160 bonds (distance) P-C4' energy: -42.690 flat angles C4'-P-C4' energy: -38.966 flat angles P-C4'-P energy: -31.372 tors. eta vs tors. theta energy: -39.825 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -917.405890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.405890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.672335 (E_RNA) where: Base-Base interactions energy: -660.414 where: short stacking energy: -278.717 Base-Backbone interact. energy: -0.780 local terms energy: -256.478240 where: bonds (distance) C4'-P energy: -51.680 bonds (distance) P-C4' energy: -49.015 flat angles C4'-P-C4' energy: -57.143 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -73.593 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -868.779164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.779164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.355746 (E_RNA) where: Base-Base interactions energy: -610.117 where: short stacking energy: -250.724 Base-Backbone interact. energy: -0.667 local terms energy: -258.571998 where: bonds (distance) C4'-P energy: -44.553 bonds (distance) P-C4' energy: -50.456 flat angles C4'-P-C4' energy: -56.637 flat angles P-C4'-P energy: -38.716 tors. eta vs tors. theta energy: -68.210 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -842.611236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.611236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.815518 (E_RNA) where: Base-Base interactions energy: -586.856 where: short stacking energy: -243.787 Base-Backbone interact. energy: -0.911 local terms energy: -255.048967 where: bonds (distance) C4'-P energy: -41.458 bonds (distance) P-C4' energy: -50.122 flat angles C4'-P-C4' energy: -56.633 flat angles P-C4'-P energy: -40.906 tors. eta vs tors. theta energy: -65.930 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -824.553609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.553609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.283139 (E_RNA) where: Base-Base interactions energy: -584.968 where: short stacking energy: -250.051 Base-Backbone interact. energy: -1.015 local terms energy: -240.299914 where: bonds (distance) C4'-P energy: -44.817 bonds (distance) P-C4' energy: -44.025 flat angles C4'-P-C4' energy: -47.407 flat angles P-C4'-P energy: -37.049 tors. eta vs tors. theta energy: -67.001 Dist. restrs. and SS energy: 1.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -827.517273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.517273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.907238 (E_RNA) where: Base-Base interactions energy: -579.227 where: short stacking energy: -240.930 Base-Backbone interact. energy: 0.136 local terms energy: -249.816447 where: bonds (distance) C4'-P energy: -54.108 bonds (distance) P-C4' energy: -48.756 flat angles C4'-P-C4' energy: -51.200 flat angles P-C4'-P energy: -35.643 tors. eta vs tors. theta energy: -60.110 Dist. restrs. and SS energy: 1.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -761.225255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.225255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.573014 (E_RNA) where: Base-Base interactions energy: -578.216 where: short stacking energy: -239.428 Base-Backbone interact. energy: -1.574 local terms energy: -181.783074 where: bonds (distance) C4'-P energy: -35.857 bonds (distance) P-C4' energy: -29.028 flat angles C4'-P-C4' energy: -37.671 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -55.387 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -742.193300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.193300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.458960 (E_RNA) where: Base-Base interactions energy: -536.247 where: short stacking energy: -221.050 Base-Backbone interact. energy: -0.491 local terms energy: -205.720253 where: bonds (distance) C4'-P energy: -38.412 bonds (distance) P-C4' energy: -36.646 flat angles C4'-P-C4' energy: -48.851 flat angles P-C4'-P energy: -32.686 tors. eta vs tors. theta energy: -49.126 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -717.608535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.608535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.242288 (E_RNA) where: Base-Base interactions energy: -512.350 where: short stacking energy: -214.327 Base-Backbone interact. energy: -1.852 local terms energy: -206.041018 where: bonds (distance) C4'-P energy: -35.030 bonds (distance) P-C4' energy: -44.354 flat angles C4'-P-C4' energy: -42.115 flat angles P-C4'-P energy: -27.162 tors. eta vs tors. theta energy: -57.381 Dist. restrs. and SS energy: 2.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -691.656416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.656416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.492411 (E_RNA) where: Base-Base interactions energy: -507.920 where: short stacking energy: -201.071 Base-Backbone interact. energy: -0.972 local terms energy: -183.600642 where: bonds (distance) C4'-P energy: -34.809 bonds (distance) P-C4' energy: -32.343 flat angles C4'-P-C4' energy: -38.052 flat angles P-C4'-P energy: -26.613 tors. eta vs tors. theta energy: -51.783 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -643.253896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.253896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.084541 (E_RNA) where: Base-Base interactions energy: -464.519 where: short stacking energy: -187.865 Base-Backbone interact. energy: 0.145 local terms energy: -181.710694 where: bonds (distance) C4'-P energy: -34.978 bonds (distance) P-C4' energy: -45.337 flat angles C4'-P-C4' energy: -45.196 flat angles P-C4'-P energy: -13.326 tors. eta vs tors. theta energy: -42.873 Dist. restrs. and SS energy: 2.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -909.872653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.872653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.984643 (E_RNA) where: Base-Base interactions energy: -649.132 where: short stacking energy: -269.244 Base-Backbone interact. energy: -0.899 local terms energy: -260.954138 where: bonds (distance) C4'-P energy: -42.365 bonds (distance) P-C4' energy: -51.369 flat angles C4'-P-C4' energy: -59.513 flat angles P-C4'-P energy: -40.765 tors. eta vs tors. theta energy: -66.943 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -870.406942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.406942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.195522 (E_RNA) where: Base-Base interactions energy: -615.899 where: short stacking energy: -249.354 Base-Backbone interact. energy: -1.099 local terms energy: -254.197096 where: bonds (distance) C4'-P energy: -45.639 bonds (distance) P-C4' energy: -48.539 flat angles C4'-P-C4' energy: -54.953 flat angles P-C4'-P energy: -37.231 tors. eta vs tors. theta energy: -67.835 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -862.827120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.827120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.734373 (E_RNA) where: Base-Base interactions energy: -612.049 where: short stacking energy: -266.246 Base-Backbone interact. energy: -1.054 local terms energy: -250.631129 where: bonds (distance) C4'-P energy: -40.953 bonds (distance) P-C4' energy: -46.945 flat angles C4'-P-C4' energy: -55.058 flat angles P-C4'-P energy: -37.226 tors. eta vs tors. theta energy: -70.450 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -850.474311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.474311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.963089 (E_RNA) where: Base-Base interactions energy: -607.977 where: short stacking energy: -245.475 Base-Backbone interact. energy: -0.139 local terms energy: -242.847719 where: bonds (distance) C4'-P energy: -41.491 bonds (distance) P-C4' energy: -49.968 flat angles C4'-P-C4' energy: -55.908 flat angles P-C4'-P energy: -33.472 tors. eta vs tors. theta energy: -62.008 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -810.475208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.475208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.837996 (E_RNA) where: Base-Base interactions energy: -587.977 where: short stacking energy: -244.020 Base-Backbone interact. energy: 4.883 local terms energy: -227.743568 where: bonds (distance) C4'-P energy: -43.664 bonds (distance) P-C4' energy: -37.949 flat angles C4'-P-C4' energy: -55.354 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -66.689 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -766.405774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.405774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.597047 (E_RNA) where: Base-Base interactions energy: -544.848 where: short stacking energy: -224.682 Base-Backbone interact. energy: -1.242 local terms energy: -220.506440 where: bonds (distance) C4'-P energy: -37.018 bonds (distance) P-C4' energy: -42.899 flat angles C4'-P-C4' energy: -50.096 flat angles P-C4'-P energy: -41.114 tors. eta vs tors. theta energy: -49.380 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -725.608264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.608264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.969405 (E_RNA) where: Base-Base interactions energy: -529.178 where: short stacking energy: -212.341 Base-Backbone interact. energy: 0.403 local terms energy: -197.195398 where: bonds (distance) C4'-P energy: -37.432 bonds (distance) P-C4' energy: -51.333 flat angles C4'-P-C4' energy: -42.519 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -47.180 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -712.664224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.664224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.965634 (E_RNA) where: Base-Base interactions energy: -504.660 where: short stacking energy: -197.003 Base-Backbone interact. energy: -2.542 local terms energy: -205.763318 where: bonds (distance) C4'-P energy: -53.012 bonds (distance) P-C4' energy: -34.962 flat angles C4'-P-C4' energy: -42.222 flat angles P-C4'-P energy: -34.105 tors. eta vs tors. theta energy: -41.463 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -680.321963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.321963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.332720 (E_RNA) where: Base-Base interactions energy: -482.926 where: short stacking energy: -198.067 Base-Backbone interact. energy: 1.120 local terms energy: -200.526870 where: bonds (distance) C4'-P energy: -34.398 bonds (distance) P-C4' energy: -48.966 flat angles C4'-P-C4' energy: -46.969 flat angles P-C4'-P energy: -30.651 tors. eta vs tors. theta energy: -39.542 Dist. restrs. and SS energy: 2.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -670.158042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.158042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.166384 (E_RNA) where: Base-Base interactions energy: -484.966 where: short stacking energy: -200.658 Base-Backbone interact. energy: 0.240 local terms energy: -187.440542 where: bonds (distance) C4'-P energy: -34.309 bonds (distance) P-C4' energy: -37.168 flat angles C4'-P-C4' energy: -47.252 flat angles P-C4'-P energy: -28.026 tors. eta vs tors. theta energy: -40.685 Dist. restrs. and SS energy: 2.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -915.707943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.707943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.998442 (E_RNA) where: Base-Base interactions energy: -663.630 where: short stacking energy: -265.339 Base-Backbone interact. energy: -2.122 local terms energy: -250.246786 where: bonds (distance) C4'-P energy: -41.860 bonds (distance) P-C4' energy: -54.114 flat angles C4'-P-C4' energy: -54.956 flat angles P-C4'-P energy: -31.446 tors. eta vs tors. theta energy: -67.871 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -870.411286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.411286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.910311 (E_RNA) where: Base-Base interactions energy: -622.783 where: short stacking energy: -251.442 Base-Backbone interact. energy: -1.349 local terms energy: -246.778302 where: bonds (distance) C4'-P energy: -39.936 bonds (distance) P-C4' energy: -51.848 flat angles C4'-P-C4' energy: -58.289 flat angles P-C4'-P energy: -32.753 tors. eta vs tors. theta energy: -63.953 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -868.358600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.358600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.089683 (E_RNA) where: Base-Base interactions energy: -611.537 where: short stacking energy: -260.193 Base-Backbone interact. energy: -0.969 local terms energy: -256.582993 where: bonds (distance) C4'-P energy: -48.538 bonds (distance) P-C4' energy: -45.821 flat angles C4'-P-C4' energy: -51.737 flat angles P-C4'-P energy: -38.209 tors. eta vs tors. theta energy: -72.277 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -841.695010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.695010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.878835 (E_RNA) where: Base-Base interactions energy: -593.146 where: short stacking energy: -246.714 Base-Backbone interact. energy: -1.127 local terms energy: -248.606514 where: bonds (distance) C4'-P energy: -36.688 bonds (distance) P-C4' energy: -50.844 flat angles C4'-P-C4' energy: -56.651 flat angles P-C4'-P energy: -33.948 tors. eta vs tors. theta energy: -70.474 Dist. restrs. and SS energy: 1.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -825.312261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.312261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.791138 (E_RNA) where: Base-Base interactions energy: -582.416 where: short stacking energy: -239.503 Base-Backbone interact. energy: -2.073 local terms energy: -242.302163 where: bonds (distance) C4'-P energy: -44.942 bonds (distance) P-C4' energy: -45.574 flat angles C4'-P-C4' energy: -47.856 flat angles P-C4'-P energy: -37.734 tors. eta vs tors. theta energy: -66.196 Dist. restrs. and SS energy: 1.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -774.692010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.692010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.994627 (E_RNA) where: Base-Base interactions energy: -554.384 where: short stacking energy: -219.301 Base-Backbone interact. energy: -1.345 local terms energy: -219.266141 where: bonds (distance) C4'-P energy: -35.260 bonds (distance) P-C4' energy: -48.532 flat angles C4'-P-C4' energy: -47.234 flat angles P-C4'-P energy: -37.327 tors. eta vs tors. theta energy: -50.913 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -764.203554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.203554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.423511 (E_RNA) where: Base-Base interactions energy: -547.166 where: short stacking energy: -216.061 Base-Backbone interact. energy: -0.304 local terms energy: -216.954232 where: bonds (distance) C4'-P energy: -36.236 bonds (distance) P-C4' energy: -44.493 flat angles C4'-P-C4' energy: -48.945 flat angles P-C4'-P energy: -33.714 tors. eta vs tors. theta energy: -53.565 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -711.804550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.804550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.164978 (E_RNA) where: Base-Base interactions energy: -505.907 where: short stacking energy: -210.112 Base-Backbone interact. energy: -0.264 local terms energy: -205.993404 where: bonds (distance) C4'-P energy: -40.376 bonds (distance) P-C4' energy: -37.987 flat angles C4'-P-C4' energy: -44.800 flat angles P-C4'-P energy: -30.283 tors. eta vs tors. theta energy: -52.547 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -688.718627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.718627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.136127 (E_RNA) where: Base-Base interactions energy: -496.414 where: short stacking energy: -188.935 Base-Backbone interact. energy: 0.851 local terms energy: -195.573702 where: bonds (distance) C4'-P energy: -45.864 bonds (distance) P-C4' energy: -43.180 flat angles C4'-P-C4' energy: -46.766 flat angles P-C4'-P energy: -24.602 tors. eta vs tors. theta energy: -35.162 Dist. restrs. and SS energy: 2.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -718.734797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.734797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.436585 (E_RNA) where: Base-Base interactions energy: -506.349 where: short stacking energy: -203.945 Base-Backbone interact. energy: -1.175 local terms energy: -211.912250 where: bonds (distance) C4'-P energy: -37.628 bonds (distance) P-C4' energy: -42.332 flat angles C4'-P-C4' energy: -49.276 flat angles P-C4'-P energy: -30.300 tors. eta vs tors. theta energy: -52.376 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -920.995541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.995541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.684723 (E_RNA) where: Base-Base interactions energy: -665.524 where: short stacking energy: -264.459 Base-Backbone interact. energy: -1.509 local terms energy: -254.652057 where: bonds (distance) C4'-P energy: -41.594 bonds (distance) P-C4' energy: -48.447 flat angles C4'-P-C4' energy: -59.566 flat angles P-C4'-P energy: -37.147 tors. eta vs tors. theta energy: -67.899 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -874.374525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.374525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.241807 (E_RNA) where: Base-Base interactions energy: -619.585 where: short stacking energy: -252.840 Base-Backbone interact. energy: -1.717 local terms energy: -253.939172 where: bonds (distance) C4'-P energy: -47.639 bonds (distance) P-C4' energy: -50.821 flat angles C4'-P-C4' energy: -55.594 flat angles P-C4'-P energy: -32.467 tors. eta vs tors. theta energy: -67.419 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -863.789675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.789675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.283718 (E_RNA) where: Base-Base interactions energy: -611.378 where: short stacking energy: -253.257 Base-Backbone interact. energy: -3.062 local terms energy: -249.843899 where: bonds (distance) C4'-P energy: -41.376 bonds (distance) P-C4' energy: -44.408 flat angles C4'-P-C4' energy: -54.059 flat angles P-C4'-P energy: -43.115 tors. eta vs tors. theta energy: -66.886 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -841.981666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.981666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.823773 (E_RNA) where: Base-Base interactions energy: -606.654 where: short stacking energy: -244.321 Base-Backbone interact. energy: -0.985 local terms energy: -235.184840 where: bonds (distance) C4'-P energy: -47.868 bonds (distance) P-C4' energy: -43.197 flat angles C4'-P-C4' energy: -50.454 flat angles P-C4'-P energy: -29.974 tors. eta vs tors. theta energy: -63.693 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -801.440294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.440294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.790132 (E_RNA) where: Base-Base interactions energy: -564.956 where: short stacking energy: -246.234 Base-Backbone interact. energy: -0.753 local terms energy: -236.081042 where: bonds (distance) C4'-P energy: -48.249 bonds (distance) P-C4' energy: -44.351 flat angles C4'-P-C4' energy: -51.238 flat angles P-C4'-P energy: -27.555 tors. eta vs tors. theta energy: -64.689 Dist. restrs. and SS energy: 0.350 (S_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: 102 Temperature: 1.150000 Total energy: -746.605322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.605322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.754516 (E_RNA) where: Base-Base interactions energy: -538.692 where: short stacking energy: -228.848 Base-Backbone interact. energy: -1.338 local terms energy: -207.724707 where: bonds (distance) C4'-P energy: -31.042 bonds (distance) P-C4' energy: -41.242 flat angles C4'-P-C4' energy: -42.698 flat angles P-C4'-P energy: -39.111 tors. eta vs tors. theta energy: -53.632 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -717.518105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.518105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.705741 (E_RNA) where: Base-Base interactions energy: -504.188 where: short stacking energy: -204.335 Base-Backbone interact. energy: -1.406 local terms energy: -212.111538 where: bonds (distance) C4'-P energy: -43.153 bonds (distance) P-C4' energy: -49.776 flat angles C4'-P-C4' energy: -44.818 flat angles P-C4'-P energy: -29.035 tors. eta vs tors. theta energy: -45.330 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -742.004729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.004729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.540892 (E_RNA) where: Base-Base interactions energy: -537.904 where: short stacking energy: -208.056 Base-Backbone interact. energy: -1.222 local terms energy: -203.414709 where: bonds (distance) C4'-P energy: -33.484 bonds (distance) P-C4' energy: -38.222 flat angles C4'-P-C4' energy: -43.189 flat angles P-C4'-P energy: -34.502 tors. eta vs tors. theta energy: -54.017 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -682.636660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.636660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.420755 (E_RNA) where: Base-Base interactions energy: -500.701 where: short stacking energy: -195.101 Base-Backbone interact. energy: 2.305 local terms energy: -187.024685 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -44.313 flat angles C4'-P-C4' energy: -50.830 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -42.358 Dist. restrs. and SS energy: 2.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -679.778661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.778661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.319359 (E_RNA) where: Base-Base interactions energy: -473.107 where: short stacking energy: -191.486 Base-Backbone interact. energy: -1.149 local terms energy: -207.064059 where: bonds (distance) C4'-P energy: -36.015 bonds (distance) P-C4' energy: -45.568 flat angles C4'-P-C4' energy: -43.761 flat angles P-C4'-P energy: -31.226 tors. eta vs tors. theta energy: -50.493 Dist. restrs. and SS energy: 1.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -912.487822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.487822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.827844 (E_RNA) where: Base-Base interactions energy: -650.544 where: short stacking energy: -260.996 Base-Backbone interact. energy: -1.730 local terms energy: -260.553576 where: bonds (distance) C4'-P energy: -46.711 bonds (distance) P-C4' energy: -51.458 flat angles C4'-P-C4' energy: -61.658 flat angles P-C4'-P energy: -38.679 tors. eta vs tors. theta energy: -62.048 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -870.788988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.788988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.936052 (E_RNA) where: Base-Base interactions energy: -619.094 where: short stacking energy: -257.790 Base-Backbone interact. energy: 0.016 local terms energy: -252.857397 where: bonds (distance) C4'-P energy: -52.489 bonds (distance) P-C4' energy: -40.720 flat angles C4'-P-C4' energy: -53.687 flat angles P-C4'-P energy: -40.166 tors. eta vs tors. theta energy: -65.796 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -872.973823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.973823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.927291 (E_RNA) where: Base-Base interactions energy: -627.225 where: short stacking energy: -255.177 Base-Backbone interact. energy: 0.279 local terms energy: -246.980594 where: bonds (distance) C4'-P energy: -44.185 bonds (distance) P-C4' energy: -48.201 flat angles C4'-P-C4' energy: -56.784 flat angles P-C4'-P energy: -31.304 tors. eta vs tors. theta energy: -66.506 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -827.671735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.671735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.832427 (E_RNA) where: Base-Base interactions energy: -592.183 where: short stacking energy: -258.058 Base-Backbone interact. energy: 1.189 local terms energy: -237.839164 where: bonds (distance) C4'-P energy: -42.557 bonds (distance) P-C4' energy: -44.118 flat angles C4'-P-C4' energy: -48.799 flat angles P-C4'-P energy: -30.199 tors. eta vs tors. theta energy: -72.167 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -798.814554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.814554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.668696 (E_RNA) where: Base-Base interactions energy: -560.482 where: short stacking energy: -228.175 Base-Backbone interact. energy: 0.341 local terms energy: -239.527852 where: bonds (distance) C4'-P energy: -49.715 bonds (distance) P-C4' energy: -45.083 flat angles C4'-P-C4' energy: -59.428 flat angles P-C4'-P energy: -30.723 tors. eta vs tors. theta energy: -54.578 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -761.801261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.801261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.387800 (E_RNA) where: Base-Base interactions energy: -546.268 where: short stacking energy: -211.048 Base-Backbone interact. energy: -1.317 local terms energy: -215.802615 where: bonds (distance) C4'-P energy: -42.486 bonds (distance) P-C4' energy: -39.762 flat angles C4'-P-C4' energy: -52.755 flat angles P-C4'-P energy: -35.853 tors. eta vs tors. theta energy: -44.947 Dist. restrs. and SS energy: 1.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -708.897967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.897967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.159382 (E_RNA) where: Base-Base interactions energy: -510.061 where: short stacking energy: -218.756 Base-Backbone interact. energy: -1.700 local terms energy: -198.397731 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -45.707 flat angles C4'-P-C4' energy: -46.975 flat angles P-C4'-P energy: -33.162 tors. eta vs tors. theta energy: -46.703 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -729.456570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.456570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.640916 (E_RNA) where: Base-Base interactions energy: -526.230 where: short stacking energy: -209.077 Base-Backbone interact. energy: -3.480 local terms energy: -200.930596 where: bonds (distance) C4'-P energy: -38.671 bonds (distance) P-C4' energy: -37.525 flat angles C4'-P-C4' energy: -44.779 flat angles P-C4'-P energy: -29.192 tors. eta vs tors. theta energy: -50.764 Dist. restrs. and SS energy: 1.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -718.026436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.026436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.701489 (E_RNA) where: Base-Base interactions energy: -514.162 where: short stacking energy: -223.983 Base-Backbone interact. energy: -1.900 local terms energy: -202.639679 where: bonds (distance) C4'-P energy: -34.978 bonds (distance) P-C4' energy: -32.405 flat angles C4'-P-C4' energy: -42.599 flat angles P-C4'-P energy: -38.942 tors. eta vs tors. theta energy: -53.715 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -674.291164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.291164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.900694 (E_RNA) where: Base-Base interactions energy: -505.593 where: short stacking energy: -192.170 Base-Backbone interact. energy: 2.938 local terms energy: -172.245653 where: bonds (distance) C4'-P energy: -27.324 bonds (distance) P-C4' energy: -42.615 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -46.968 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -902.181515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.181515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.719281 (E_RNA) where: Base-Base interactions energy: -648.307 where: short stacking energy: -256.934 Base-Backbone interact. energy: 1.902 local terms energy: -256.314474 where: bonds (distance) C4'-P energy: -52.037 bonds (distance) P-C4' energy: -47.478 flat angles C4'-P-C4' energy: -56.287 flat angles P-C4'-P energy: -39.877 tors. eta vs tors. theta energy: -60.636 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -872.571275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.571275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.839475 (E_RNA) where: Base-Base interactions energy: -634.598 where: short stacking energy: -253.253 Base-Backbone interact. energy: -1.471 local terms energy: -237.770317 where: bonds (distance) C4'-P energy: -41.092 bonds (distance) P-C4' energy: -46.657 flat angles C4'-P-C4' energy: -54.097 flat angles P-C4'-P energy: -33.367 tors. eta vs tors. theta energy: -62.557 Dist. restrs. and SS energy: 1.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -851.307128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.307128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.073657 (E_RNA) where: Base-Base interactions energy: -595.371 where: short stacking energy: -248.339 Base-Backbone interact. energy: -1.171 local terms energy: -255.530896 where: bonds (distance) C4'-P energy: -40.227 bonds (distance) P-C4' energy: -49.299 flat angles C4'-P-C4' energy: -52.032 flat angles P-C4'-P energy: -40.115 tors. eta vs tors. theta energy: -73.858 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -805.809289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.809289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.940125 (E_RNA) where: Base-Base interactions energy: -571.261 where: short stacking energy: -237.637 Base-Backbone interact. energy: -1.896 local terms energy: -233.783269 where: bonds (distance) C4'-P energy: -46.489 bonds (distance) P-C4' energy: -41.173 flat angles C4'-P-C4' energy: -51.951 flat angles P-C4'-P energy: -29.626 tors. eta vs tors. theta energy: -64.545 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -797.002041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.002041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.246501 (E_RNA) where: Base-Base interactions energy: -573.328 where: short stacking energy: -240.248 Base-Backbone interact. energy: 0.991 local terms energy: -224.909339 where: bonds (distance) C4'-P energy: -42.798 bonds (distance) P-C4' energy: -34.268 flat angles C4'-P-C4' energy: -53.992 flat angles P-C4'-P energy: -36.776 tors. eta vs tors. theta energy: -57.075 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -728.444358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.444358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.840619 (E_RNA) where: Base-Base interactions energy: -511.991 where: short stacking energy: -209.158 Base-Backbone interact. energy: -1.282 local terms energy: -215.566798 where: bonds (distance) C4'-P energy: -47.832 bonds (distance) P-C4' energy: -37.220 flat angles C4'-P-C4' energy: -54.623 flat angles P-C4'-P energy: -28.816 tors. eta vs tors. theta energy: -47.076 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -767.285029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.285029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.770536 (E_RNA) where: Base-Base interactions energy: -543.649 where: short stacking energy: -228.768 Base-Backbone interact. energy: -3.837 local terms energy: -220.285225 where: bonds (distance) C4'-P energy: -45.028 bonds (distance) P-C4' energy: -44.719 flat angles C4'-P-C4' energy: -41.424 flat angles P-C4'-P energy: -36.340 tors. eta vs tors. theta energy: -52.773 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -699.480216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.480216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.829661 (E_RNA) where: Base-Base interactions energy: -495.639 where: short stacking energy: -192.584 Base-Backbone interact. energy: -1.881 local terms energy: -203.310165 where: bonds (distance) C4'-P energy: -39.701 bonds (distance) P-C4' energy: -50.177 flat angles C4'-P-C4' energy: -42.196 flat angles P-C4'-P energy: -25.378 tors. eta vs tors. theta energy: -45.859 Dist. restrs. and SS energy: 1.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -699.844095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.844095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.601267 (E_RNA) where: Base-Base interactions energy: -505.199 where: short stacking energy: -198.187 Base-Backbone interact. energy: -1.327 local terms energy: -194.075379 where: bonds (distance) C4'-P energy: -45.530 bonds (distance) P-C4' energy: -34.965 flat angles C4'-P-C4' energy: -34.329 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -56.752 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -707.216361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.216361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.619521 (E_RNA) where: Base-Base interactions energy: -505.375 where: short stacking energy: -191.153 Base-Backbone interact. energy: -0.398 local terms energy: -201.845985 where: bonds (distance) C4'-P energy: -39.181 bonds (distance) P-C4' energy: -44.296 flat angles C4'-P-C4' energy: -42.788 flat angles P-C4'-P energy: -33.643 tors. eta vs tors. theta energy: -41.938 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -899.050507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.050507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.444623 (E_RNA) where: Base-Base interactions energy: -639.045 where: short stacking energy: -245.341 Base-Backbone interact. energy: 4.414 local terms energy: -265.814244 where: bonds (distance) C4'-P energy: -51.616 bonds (distance) P-C4' energy: -53.972 flat angles C4'-P-C4' energy: -53.759 flat angles P-C4'-P energy: -44.562 tors. eta vs tors. theta energy: -61.905 Dist. restrs. and SS energy: 1.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -892.466941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.466941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.639044 (E_RNA) where: Base-Base interactions energy: -638.237 where: short stacking energy: -266.048 Base-Backbone interact. energy: -2.069 local terms energy: -253.333236 where: bonds (distance) C4'-P energy: -41.064 bonds (distance) P-C4' energy: -45.137 flat angles C4'-P-C4' energy: -57.561 flat angles P-C4'-P energy: -39.839 tors. eta vs tors. theta energy: -69.732 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -849.347988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.347988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.855558 (E_RNA) where: Base-Base interactions energy: -594.937 where: short stacking energy: -235.037 Base-Backbone interact. energy: -3.367 local terms energy: -251.551545 where: bonds (distance) C4'-P energy: -51.143 bonds (distance) P-C4' energy: -42.779 flat angles C4'-P-C4' energy: -51.500 flat angles P-C4'-P energy: -37.724 tors. eta vs tors. theta energy: -68.405 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -824.305054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.305054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.866664 (E_RNA) where: Base-Base interactions energy: -574.462 where: short stacking energy: -247.590 Base-Backbone interact. energy: -1.397 local terms energy: -249.007152 where: bonds (distance) C4'-P energy: -45.044 bonds (distance) P-C4' energy: -52.857 flat angles C4'-P-C4' energy: -51.304 flat angles P-C4'-P energy: -34.115 tors. eta vs tors. theta energy: -65.687 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -805.745688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.745688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.026135 (E_RNA) where: Base-Base interactions energy: -586.161 where: short stacking energy: -230.790 Base-Backbone interact. energy: -0.142 local terms energy: -220.722820 where: bonds (distance) C4'-P energy: -40.772 bonds (distance) P-C4' energy: -50.016 flat angles C4'-P-C4' energy: -48.617 flat angles P-C4'-P energy: -28.511 tors. eta vs tors. theta energy: -52.807 Dist. restrs. and SS energy: 1.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -753.056878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.056878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.394468 (E_RNA) where: Base-Base interactions energy: -548.941 where: short stacking energy: -212.727 Base-Backbone interact. energy: -0.638 local terms energy: -204.815066 where: bonds (distance) C4'-P energy: -36.840 bonds (distance) P-C4' energy: -47.287 flat angles C4'-P-C4' energy: -43.500 flat angles P-C4'-P energy: -30.736 tors. eta vs tors. theta energy: -46.452 Dist. restrs. and SS energy: 1.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -723.721508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.721508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.874191 (E_RNA) where: Base-Base interactions energy: -519.474 where: short stacking energy: -205.412 Base-Backbone interact. energy: -1.054 local terms energy: -203.346539 where: bonds (distance) C4'-P energy: -39.896 bonds (distance) P-C4' energy: -34.707 flat angles C4'-P-C4' energy: -47.927 flat angles P-C4'-P energy: -34.014 tors. eta vs tors. theta energy: -46.803 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -706.055469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.055469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.393143 (E_RNA) where: Base-Base interactions energy: -498.730 where: short stacking energy: -196.857 Base-Backbone interact. energy: -1.291 local terms energy: -207.371940 where: bonds (distance) C4'-P energy: -40.842 bonds (distance) P-C4' energy: -38.171 flat angles C4'-P-C4' energy: -39.751 flat angles P-C4'-P energy: -32.858 tors. eta vs tors. theta energy: -55.751 Dist. restrs. and SS energy: 1.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -685.490144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.490144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.639688 (E_RNA) where: Base-Base interactions energy: -494.356 where: short stacking energy: -205.246 Base-Backbone interact. energy: -1.106 local terms energy: -193.177702 where: bonds (distance) C4'-P energy: -31.831 bonds (distance) P-C4' energy: -39.721 flat angles C4'-P-C4' energy: -54.502 flat angles P-C4'-P energy: -27.403 tors. eta vs tors. theta energy: -39.721 Dist. restrs. and SS energy: 3.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -712.433874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.433874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.940742 (E_RNA) where: Base-Base interactions energy: -519.376 where: short stacking energy: -209.967 Base-Backbone interact. energy: 0.081 local terms energy: -194.645929 where: bonds (distance) C4'-P energy: -36.529 bonds (distance) P-C4' energy: -29.307 flat angles C4'-P-C4' energy: -44.101 flat angles P-C4'-P energy: -33.161 tors. eta vs tors. theta energy: -51.548 Dist. restrs. and SS energy: 1.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -893.510078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.510078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.138967 (E_RNA) where: Base-Base interactions energy: -633.055 where: short stacking energy: -266.843 Base-Backbone interact. energy: -1.530 local terms energy: -259.554375 where: bonds (distance) C4'-P energy: -45.410 bonds (distance) P-C4' energy: -47.480 flat angles C4'-P-C4' energy: -59.455 flat angles P-C4'-P energy: -38.356 tors. eta vs tors. theta energy: -68.854 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -885.293928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.293928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.048274 (E_RNA) where: Base-Base interactions energy: -644.565 where: short stacking energy: -252.209 Base-Backbone interact. energy: -1.826 local terms energy: -239.657621 where: bonds (distance) C4'-P energy: -36.330 bonds (distance) P-C4' energy: -44.683 flat angles C4'-P-C4' energy: -57.831 flat angles P-C4'-P energy: -37.229 tors. eta vs tors. theta energy: -63.585 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -864.595349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.595349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.335510 (E_RNA) where: Base-Base interactions energy: -622.531 where: short stacking energy: -252.771 Base-Backbone interact. energy: -0.633 local terms energy: -242.172099 where: bonds (distance) C4'-P energy: -38.730 bonds (distance) P-C4' energy: -46.516 flat angles C4'-P-C4' energy: -52.387 flat angles P-C4'-P energy: -36.693 tors. eta vs tors. theta energy: -67.846 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -832.885186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.885186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.282552 (E_RNA) where: Base-Base interactions energy: -578.429 where: short stacking energy: -244.859 Base-Backbone interact. energy: -2.821 local terms energy: -252.032931 where: bonds (distance) C4'-P energy: -41.905 bonds (distance) P-C4' energy: -50.259 flat angles C4'-P-C4' energy: -53.237 flat angles P-C4'-P energy: -35.497 tors. eta vs tors. theta energy: -71.135 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -789.093587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.093587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.018664 (E_RNA) where: Base-Base interactions energy: -561.870 where: short stacking energy: -238.572 Base-Backbone interact. energy: -1.200 local terms energy: -226.948796 where: bonds (distance) C4'-P energy: -40.301 bonds (distance) P-C4' energy: -44.329 flat angles C4'-P-C4' energy: -40.400 flat angles P-C4'-P energy: -42.914 tors. eta vs tors. theta energy: -59.005 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -764.087370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.087370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.482360 (E_RNA) where: Base-Base interactions energy: -540.353 where: short stacking energy: -229.637 Base-Backbone interact. energy: 1.568 local terms energy: -225.697404 where: bonds (distance) C4'-P energy: -39.359 bonds (distance) P-C4' energy: -45.245 flat angles C4'-P-C4' energy: -49.908 flat angles P-C4'-P energy: -31.987 tors. eta vs tors. theta energy: -59.198 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -731.390033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.390033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.576109 (E_RNA) where: Base-Base interactions energy: -515.111 where: short stacking energy: -211.134 Base-Backbone interact. energy: -1.076 local terms energy: -215.389240 where: bonds (distance) C4'-P energy: -47.071 bonds (distance) P-C4' energy: -42.032 flat angles C4'-P-C4' energy: -43.725 flat angles P-C4'-P energy: -30.133 tors. eta vs tors. theta energy: -52.428 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -728.649630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.649630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.774370 (E_RNA) where: Base-Base interactions energy: -530.101 where: short stacking energy: -209.467 Base-Backbone interact. energy: -0.330 local terms energy: -199.343784 where: bonds (distance) C4'-P energy: -36.315 bonds (distance) P-C4' energy: -32.905 flat angles C4'-P-C4' energy: -46.025 flat angles P-C4'-P energy: -36.689 tors. eta vs tors. theta energy: -47.410 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -692.248563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.248563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.786468 (E_RNA) where: Base-Base interactions energy: -498.215 where: short stacking energy: -195.486 Base-Backbone interact. energy: -1.934 local terms energy: -192.636937 where: bonds (distance) C4'-P energy: -27.400 bonds (distance) P-C4' energy: -39.922 flat angles C4'-P-C4' energy: -44.222 flat angles P-C4'-P energy: -28.950 tors. eta vs tors. theta energy: -52.143 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -659.973714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.973714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.209209 (E_RNA) where: Base-Base interactions energy: -482.372 where: short stacking energy: -191.899 Base-Backbone interact. energy: -0.224 local terms energy: -177.613652 where: bonds (distance) C4'-P energy: -28.316 bonds (distance) P-C4' energy: -40.813 flat angles C4'-P-C4' energy: -35.729 flat angles P-C4'-P energy: -29.954 tors. eta vs tors. theta energy: -42.803 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -891.996735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.996735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.717930 (E_RNA) where: Base-Base interactions energy: -614.852 where: short stacking energy: -257.353 Base-Backbone interact. energy: -1.162 local terms energy: -276.703629 where: bonds (distance) C4'-P energy: -53.418 bonds (distance) P-C4' energy: -55.368 flat angles C4'-P-C4' energy: -55.487 flat angles P-C4'-P energy: -44.033 tors. eta vs tors. theta energy: -68.398 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -895.755134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.755134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.937967 (E_RNA) where: Base-Base interactions energy: -643.143 where: short stacking energy: -260.506 Base-Backbone interact. energy: -2.106 local terms energy: -250.689188 where: bonds (distance) C4'-P energy: -47.292 bonds (distance) P-C4' energy: -43.868 flat angles C4'-P-C4' energy: -60.303 flat angles P-C4'-P energy: -37.320 tors. eta vs tors. theta energy: -61.906 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -864.980665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.980665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.232667 (E_RNA) where: Base-Base interactions energy: -599.656 where: short stacking energy: -249.308 Base-Backbone interact. energy: -1.057 local terms energy: -264.519924 where: bonds (distance) C4'-P energy: -54.470 bonds (distance) P-C4' energy: -45.247 flat angles C4'-P-C4' energy: -55.358 flat angles P-C4'-P energy: -39.788 tors. eta vs tors. theta energy: -69.657 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -825.640223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.640223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.192984 (E_RNA) where: Base-Base interactions energy: -576.257 where: short stacking energy: -249.034 Base-Backbone interact. energy: 0.473 local terms energy: -250.408427 where: bonds (distance) C4'-P energy: -47.473 bonds (distance) P-C4' energy: -48.361 flat angles C4'-P-C4' energy: -50.044 flat angles P-C4'-P energy: -33.226 tors. eta vs tors. theta energy: -71.305 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -790.626391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.626391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.220992 (E_RNA) where: Base-Base interactions energy: -565.018 where: short stacking energy: -228.588 Base-Backbone interact. energy: -2.541 local terms energy: -223.661905 where: bonds (distance) C4'-P energy: -38.259 bonds (distance) P-C4' energy: -44.606 flat angles C4'-P-C4' energy: -51.120 flat angles P-C4'-P energy: -32.414 tors. eta vs tors. theta energy: -57.264 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -799.801063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.801063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.905478 (E_RNA) where: Base-Base interactions energy: -576.879 where: short stacking energy: -238.749 Base-Backbone interact. energy: -0.589 local terms energy: -222.437201 where: bonds (distance) C4'-P energy: -42.524 bonds (distance) P-C4' energy: -41.287 flat angles C4'-P-C4' energy: -47.825 flat angles P-C4'-P energy: -25.418 tors. eta vs tors. theta energy: -65.384 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -715.055515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.055515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.252888 (E_RNA) where: Base-Base interactions energy: -522.220 where: short stacking energy: -205.573 Base-Backbone interact. energy: 1.699 local terms energy: -194.731343 where: bonds (distance) C4'-P energy: -37.974 bonds (distance) P-C4' energy: -33.634 flat angles C4'-P-C4' energy: -45.184 flat angles P-C4'-P energy: -30.446 tors. eta vs tors. theta energy: -47.493 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -732.810959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.810959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.203941 (E_RNA) where: Base-Base interactions energy: -532.628 where: short stacking energy: -219.746 Base-Backbone interact. energy: -0.857 local terms energy: -199.718753 where: bonds (distance) C4'-P energy: -32.445 bonds (distance) P-C4' energy: -39.173 flat angles C4'-P-C4' energy: -49.378 flat angles P-C4'-P energy: -30.750 tors. eta vs tors. theta energy: -47.972 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -704.133431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.133431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.634658 (E_RNA) where: Base-Base interactions energy: -519.661 where: short stacking energy: -206.819 Base-Backbone interact. energy: -1.025 local terms energy: -183.948612 where: bonds (distance) C4'-P energy: -33.983 bonds (distance) P-C4' energy: -38.522 flat angles C4'-P-C4' energy: -43.399 flat angles P-C4'-P energy: -26.920 tors. eta vs tors. theta energy: -41.124 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -662.204639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.204639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.637901 (E_RNA) where: Base-Base interactions energy: -483.310 where: short stacking energy: -184.689 Base-Backbone interact. energy: 1.336 local terms energy: -181.663678 where: bonds (distance) C4'-P energy: -32.110 bonds (distance) P-C4' energy: -39.035 flat angles C4'-P-C4' energy: -35.522 flat angles P-C4'-P energy: -34.189 tors. eta vs tors. theta energy: -40.808 Dist. restrs. and SS energy: 1.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -897.078049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.078049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.344505 (E_RNA) where: Base-Base interactions energy: -650.919 where: short stacking energy: -253.604 Base-Backbone interact. energy: 0.946 local terms energy: -247.371637 where: bonds (distance) C4'-P energy: -48.459 bonds (distance) P-C4' energy: -52.165 flat angles C4'-P-C4' energy: -57.454 flat angles P-C4'-P energy: -27.296 tors. eta vs tors. theta energy: -61.997 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -877.182788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.182788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.364059 (E_RNA) where: Base-Base interactions energy: -621.293 where: short stacking energy: -257.865 Base-Backbone interact. energy: -2.419 local terms energy: -253.651905 where: bonds (distance) C4'-P energy: -50.607 bonds (distance) P-C4' energy: -45.987 flat angles C4'-P-C4' energy: -51.752 flat angles P-C4'-P energy: -43.091 tors. eta vs tors. theta energy: -62.214 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -859.942751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.942751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.954566 (E_RNA) where: Base-Base interactions energy: -603.479 where: short stacking energy: -242.838 Base-Backbone interact. energy: -1.041 local terms energy: -256.434792 where: bonds (distance) C4'-P energy: -51.381 bonds (distance) P-C4' energy: -45.195 flat angles C4'-P-C4' energy: -54.019 flat angles P-C4'-P energy: -31.746 tors. eta vs tors. theta energy: -74.095 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -841.315913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.315913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.198223 (E_RNA) where: Base-Base interactions energy: -604.904 where: short stacking energy: -251.941 Base-Backbone interact. energy: -0.410 local terms energy: -236.884392 where: bonds (distance) C4'-P energy: -45.339 bonds (distance) P-C4' energy: -49.058 flat angles C4'-P-C4' energy: -50.329 flat angles P-C4'-P energy: -26.403 tors. eta vs tors. theta energy: -65.754 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -779.688083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.688083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.031053 (E_RNA) where: Base-Base interactions energy: -542.560 where: short stacking energy: -229.490 Base-Backbone interact. energy: 0.418 local terms energy: -238.889191 where: bonds (distance) C4'-P energy: -41.975 bonds (distance) P-C4' energy: -52.027 flat angles C4'-P-C4' energy: -50.065 flat angles P-C4'-P energy: -31.390 tors. eta vs tors. theta energy: -63.433 Dist. restrs. and SS energy: 1.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -780.513822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.513822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.237941 (E_RNA) where: Base-Base interactions energy: -562.653 where: short stacking energy: -227.647 Base-Backbone interact. energy: -0.138 local terms energy: -218.447132 where: bonds (distance) C4'-P energy: -41.328 bonds (distance) P-C4' energy: -48.293 flat angles C4'-P-C4' energy: -42.255 flat angles P-C4'-P energy: -32.551 tors. eta vs tors. theta energy: -54.020 Dist. restrs. and SS energy: 0.724 (S_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: 108 Temperature: 1.200000 Total energy: -735.090634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.090634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.652263 (E_RNA) where: Base-Base interactions energy: -531.034 where: short stacking energy: -206.118 Base-Backbone interact. energy: -4.790 local terms energy: -199.828886 where: bonds (distance) C4'-P energy: -32.543 bonds (distance) P-C4' energy: -40.081 flat angles C4'-P-C4' energy: -46.358 flat angles P-C4'-P energy: -31.028 tors. eta vs tors. theta energy: -49.818 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -742.072635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.072635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.105170 (E_RNA) where: Base-Base interactions energy: -534.370 where: short stacking energy: -216.907 Base-Backbone interact. energy: 0.099 local terms energy: -208.834932 where: bonds (distance) C4'-P energy: -40.466 bonds (distance) P-C4' energy: -36.727 flat angles C4'-P-C4' energy: -48.530 flat angles P-C4'-P energy: -32.347 tors. eta vs tors. theta energy: -50.765 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -669.466738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.466738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.745751 (E_RNA) where: Base-Base interactions energy: -491.299 where: short stacking energy: -196.201 Base-Backbone interact. energy: 0.290 local terms energy: -178.736866 where: bonds (distance) C4'-P energy: -40.070 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -38.721 flat angles P-C4'-P energy: -33.681 tors. eta vs tors. theta energy: -38.044 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -660.530819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.530819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.485532 (E_RNA) where: Base-Base interactions energy: -482.632 where: short stacking energy: -196.584 Base-Backbone interact. energy: -0.771 local terms energy: -178.082848 where: bonds (distance) C4'-P energy: -31.486 bonds (distance) P-C4' energy: -32.908 flat angles C4'-P-C4' energy: -44.535 flat angles P-C4'-P energy: -28.423 tors. eta vs tors. theta energy: -40.730 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -893.970258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.970258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.358651 (E_RNA) where: Base-Base interactions energy: -641.383 where: short stacking energy: -266.271 Base-Backbone interact. energy: 0.986 local terms energy: -254.961216 where: bonds (distance) C4'-P energy: -43.001 bonds (distance) P-C4' energy: -49.177 flat angles C4'-P-C4' energy: -55.861 flat angles P-C4'-P energy: -35.758 tors. eta vs tors. theta energy: -71.165 Dist. restrs. and SS energy: 1.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -881.886673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.886673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.881288 (E_RNA) where: Base-Base interactions energy: -623.667 where: short stacking energy: -268.460 Base-Backbone interact. energy: -1.821 local terms energy: -257.393252 where: bonds (distance) C4'-P energy: -52.952 bonds (distance) P-C4' energy: -40.278 flat angles C4'-P-C4' energy: -56.424 flat angles P-C4'-P energy: -39.847 tors. eta vs tors. theta energy: -67.891 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -846.795340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.795340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.025627 (E_RNA) where: Base-Base interactions energy: -607.733 where: short stacking energy: -240.090 Base-Backbone interact. energy: -1.322 local terms energy: -237.970519 where: bonds (distance) C4'-P energy: -43.588 bonds (distance) P-C4' energy: -45.271 flat angles C4'-P-C4' energy: -50.804 flat angles P-C4'-P energy: -39.302 tors. eta vs tors. theta energy: -59.006 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -835.105183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.105183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.029063 (E_RNA) where: Base-Base interactions energy: -596.733 where: short stacking energy: -240.306 Base-Backbone interact. energy: 3.467 local terms energy: -242.762341 where: bonds (distance) C4'-P energy: -42.329 bonds (distance) P-C4' energy: -47.470 flat angles C4'-P-C4' energy: -46.997 flat angles P-C4'-P energy: -41.614 tors. eta vs tors. theta energy: -64.352 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -789.213056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.213056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.972148 (E_RNA) where: Base-Base interactions energy: -568.612 where: short stacking energy: -234.853 Base-Backbone interact. energy: -1.329 local terms energy: -220.030481 where: bonds (distance) C4'-P energy: -47.344 bonds (distance) P-C4' energy: -35.919 flat angles C4'-P-C4' energy: -45.059 flat angles P-C4'-P energy: -28.961 tors. eta vs tors. theta energy: -62.746 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -775.737930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.737930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.831937 (E_RNA) where: Base-Base interactions energy: -547.076 where: short stacking energy: -229.309 Base-Backbone interact. energy: -1.712 local terms energy: -227.043255 where: bonds (distance) C4'-P energy: -42.195 bonds (distance) P-C4' energy: -43.277 flat angles C4'-P-C4' energy: -47.729 flat angles P-C4'-P energy: -32.877 tors. eta vs tors. theta energy: -60.965 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -730.496521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.496521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.618337 (E_RNA) where: Base-Base interactions energy: -509.977 where: short stacking energy: -213.810 Base-Backbone interact. energy: 1.998 local terms energy: -223.639276 where: bonds (distance) C4'-P energy: -48.663 bonds (distance) P-C4' energy: -50.420 flat angles C4'-P-C4' energy: -40.057 flat angles P-C4'-P energy: -35.645 tors. eta vs tors. theta energy: -48.855 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -734.691056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.691056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.198249 (E_RNA) where: Base-Base interactions energy: -525.846 where: short stacking energy: -214.249 Base-Backbone interact. energy: 0.946 local terms energy: -210.297694 where: bonds (distance) C4'-P energy: -41.174 bonds (distance) P-C4' energy: -39.316 flat angles C4'-P-C4' energy: -41.740 flat angles P-C4'-P energy: -35.038 tors. eta vs tors. theta energy: -53.030 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -703.072677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.072677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.363520 (E_RNA) where: Base-Base interactions energy: -493.098 where: short stacking energy: -210.668 Base-Backbone interact. energy: -1.830 local terms energy: -208.435619 where: bonds (distance) C4'-P energy: -40.076 bonds (distance) P-C4' energy: -47.217 flat angles C4'-P-C4' energy: -36.930 flat angles P-C4'-P energy: -34.007 tors. eta vs tors. theta energy: -50.205 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -677.514241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.514241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.334509 (E_RNA) where: Base-Base interactions energy: -490.186 where: short stacking energy: -200.861 Base-Backbone interact. energy: 1.183 local terms energy: -189.331601 where: bonds (distance) C4'-P energy: -39.666 bonds (distance) P-C4' energy: -37.113 flat angles C4'-P-C4' energy: -38.593 flat angles P-C4'-P energy: -30.395 tors. eta vs tors. theta energy: -43.566 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -884.272262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.272262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.462047 (E_RNA) where: Base-Base interactions energy: -630.921 where: short stacking energy: -264.620 Base-Backbone interact. energy: 0.671 local terms energy: -254.212715 where: bonds (distance) C4'-P energy: -46.321 bonds (distance) P-C4' energy: -42.198 flat angles C4'-P-C4' energy: -55.865 flat angles P-C4'-P energy: -36.846 tors. eta vs tors. theta energy: -72.983 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -893.486943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.486943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.840979 (E_RNA) where: Base-Base interactions energy: -629.499 where: short stacking energy: -271.298 Base-Backbone interact. energy: -1.595 local terms energy: -263.746994 where: bonds (distance) C4'-P energy: -41.045 bonds (distance) P-C4' energy: -54.312 flat angles C4'-P-C4' energy: -58.313 flat angles P-C4'-P energy: -39.482 tors. eta vs tors. theta energy: -70.594 Dist. restrs. and SS energy: 1.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -869.865794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.865794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.140189 (E_RNA) where: Base-Base interactions energy: -610.861 where: short stacking energy: -245.983 Base-Backbone interact. energy: -1.699 local terms energy: -257.580086 where: bonds (distance) C4'-P energy: -50.170 bonds (distance) P-C4' energy: -48.960 flat angles C4'-P-C4' energy: -59.338 flat angles P-C4'-P energy: -32.899 tors. eta vs tors. theta energy: -66.213 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -812.119017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.119017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.275067 (E_RNA) where: Base-Base interactions energy: -571.377 where: short stacking energy: -223.352 Base-Backbone interact. energy: -0.689 local terms energy: -241.208858 where: bonds (distance) C4'-P energy: -42.726 bonds (distance) P-C4' energy: -49.421 flat angles C4'-P-C4' energy: -50.786 flat angles P-C4'-P energy: -35.997 tors. eta vs tors. theta energy: -62.279 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -786.793621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.793621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.313801 (E_RNA) where: Base-Base interactions energy: -565.749 where: short stacking energy: -239.447 Base-Backbone interact. energy: -0.216 local terms energy: -222.349064 where: bonds (distance) C4'-P energy: -40.494 bonds (distance) P-C4' energy: -41.520 flat angles C4'-P-C4' energy: -46.926 flat angles P-C4'-P energy: -35.689 tors. eta vs tors. theta energy: -57.720 Dist. restrs. and SS energy: 1.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -751.142240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.142240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.297615 (E_RNA) where: Base-Base interactions energy: -537.984 where: short stacking energy: -229.164 Base-Backbone interact. energy: -1.529 local terms energy: -211.785144 where: bonds (distance) C4'-P energy: -36.277 bonds (distance) P-C4' energy: -41.202 flat angles C4'-P-C4' energy: -54.799 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -56.594 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -712.785653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.785653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.222313 (E_RNA) where: Base-Base interactions energy: -509.943 where: short stacking energy: -197.355 Base-Backbone interact. energy: -0.250 local terms energy: -203.029604 where: bonds (distance) C4'-P energy: -41.843 bonds (distance) P-C4' energy: -46.649 flat angles C4'-P-C4' energy: -49.849 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -43.433 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -712.609708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.609708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.218118 (E_RNA) where: Base-Base interactions energy: -507.215 where: short stacking energy: -213.970 Base-Backbone interact. energy: -1.874 local terms energy: -205.128872 where: bonds (distance) C4'-P energy: -30.925 bonds (distance) P-C4' energy: -40.770 flat angles C4'-P-C4' energy: -41.895 flat angles P-C4'-P energy: -38.609 tors. eta vs tors. theta energy: -52.931 Dist. restrs. and SS energy: 1.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -697.191212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.191212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.028462 (E_RNA) where: Base-Base interactions energy: -496.019 where: short stacking energy: -210.370 Base-Backbone interact. energy: 0.094 local terms energy: -203.102943 where: bonds (distance) C4'-P energy: -42.354 bonds (distance) P-C4' energy: -37.657 flat angles C4'-P-C4' energy: -41.343 flat angles P-C4'-P energy: -30.045 tors. eta vs tors. theta energy: -51.705 Dist. restrs. and SS energy: 1.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -689.379601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.379601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.131431 (E_RNA) where: Base-Base interactions energy: -499.101 where: short stacking energy: -201.374 Base-Backbone interact. energy: -1.725 local terms energy: -189.305554 where: bonds (distance) C4'-P energy: -41.984 bonds (distance) P-C4' energy: -45.079 flat angles C4'-P-C4' energy: -40.290 flat angles P-C4'-P energy: -26.162 tors. eta vs tors. theta energy: -35.791 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -905.159614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.159614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.965207 (E_RNA) where: Base-Base interactions energy: -631.772 where: short stacking energy: -266.919 Base-Backbone interact. energy: -0.880 local terms energy: -273.312685 where: bonds (distance) C4'-P energy: -50.307 bonds (distance) P-C4' energy: -47.330 flat angles C4'-P-C4' energy: -60.212 flat angles P-C4'-P energy: -38.758 tors. eta vs tors. theta energy: -76.705 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -872.783585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.783585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.362780 (E_RNA) where: Base-Base interactions energy: -621.155 where: short stacking energy: -262.640 Base-Backbone interact. energy: -1.787 local terms energy: -250.421445 where: bonds (distance) C4'-P energy: -46.756 bonds (distance) P-C4' energy: -51.233 flat angles C4'-P-C4' energy: -51.292 flat angles P-C4'-P energy: -33.852 tors. eta vs tors. theta energy: -67.288 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -856.906811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.906811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.150231 (E_RNA) where: Base-Base interactions energy: -622.431 where: short stacking energy: -234.460 Base-Backbone interact. energy: -1.174 local terms energy: -234.544682 where: bonds (distance) C4'-P energy: -46.622 bonds (distance) P-C4' energy: -36.569 flat angles C4'-P-C4' energy: -53.640 flat angles P-C4'-P energy: -32.051 tors. eta vs tors. theta energy: -65.663 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -818.084620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.084620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.987830 (E_RNA) where: Base-Base interactions energy: -592.574 where: short stacking energy: -249.196 Base-Backbone interact. energy: -0.114 local terms energy: -226.299849 where: bonds (distance) C4'-P energy: -43.153 bonds (distance) P-C4' energy: -41.061 flat angles C4'-P-C4' energy: -50.155 flat angles P-C4'-P energy: -27.198 tors. eta vs tors. theta energy: -64.732 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -812.220186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.220186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.150033 (E_RNA) where: Base-Base interactions energy: -564.911 where: short stacking energy: -225.491 Base-Backbone interact. energy: 1.783 local terms energy: -250.021791 where: bonds (distance) C4'-P energy: -49.142 bonds (distance) P-C4' energy: -51.843 flat angles C4'-P-C4' energy: -49.208 flat angles P-C4'-P energy: -36.779 tors. eta vs tors. theta energy: -63.049 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -779.383853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.383853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.176584 (E_RNA) where: Base-Base interactions energy: -546.922 where: short stacking energy: -222.705 Base-Backbone interact. energy: -0.489 local terms energy: -232.765646 where: bonds (distance) C4'-P energy: -41.898 bonds (distance) P-C4' energy: -44.858 flat angles C4'-P-C4' energy: -53.317 flat angles P-C4'-P energy: -36.301 tors. eta vs tors. theta energy: -56.391 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -729.174809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.174809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.449843 (E_RNA) where: Base-Base interactions energy: -511.644 where: short stacking energy: -215.494 Base-Backbone interact. energy: -0.725 local terms energy: -217.080666 where: bonds (distance) C4'-P energy: -39.502 bonds (distance) P-C4' energy: -42.131 flat angles C4'-P-C4' energy: -47.692 flat angles P-C4'-P energy: -30.041 tors. eta vs tors. theta energy: -57.714 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -738.094871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.094871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.253670 (E_RNA) where: Base-Base interactions energy: -526.114 where: short stacking energy: -213.884 Base-Backbone interact. energy: -0.368 local terms energy: -212.771890 where: bonds (distance) C4'-P energy: -45.295 bonds (distance) P-C4' energy: -35.909 flat angles C4'-P-C4' energy: -54.317 flat angles P-C4'-P energy: -30.727 tors. eta vs tors. theta energy: -46.523 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -712.761000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.761000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.891550 (E_RNA) where: Base-Base interactions energy: -495.303 where: short stacking energy: -197.356 Base-Backbone interact. energy: 0.158 local terms energy: -218.746242 where: bonds (distance) C4'-P energy: -42.140 bonds (distance) P-C4' energy: -50.870 flat angles C4'-P-C4' energy: -48.830 flat angles P-C4'-P energy: -31.973 tors. eta vs tors. theta energy: -44.934 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -680.813089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.813089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.148941 (E_RNA) where: Base-Base interactions energy: -490.386 where: short stacking energy: -193.846 Base-Backbone interact. energy: 1.379 local terms energy: -192.141887 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -43.433 flat angles C4'-P-C4' energy: -38.933 flat angles P-C4'-P energy: -39.110 tors. eta vs tors. theta energy: -47.009 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -902.879002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.879002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.571584 (E_RNA) where: Base-Base interactions energy: -630.099 where: short stacking energy: -254.702 Base-Backbone interact. energy: -1.042 local terms energy: -272.430131 where: bonds (distance) C4'-P energy: -50.168 bonds (distance) P-C4' energy: -50.383 flat angles C4'-P-C4' energy: -62.624 flat angles P-C4'-P energy: -35.688 tors. eta vs tors. theta energy: -73.567 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -882.623623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.623623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.989642 (E_RNA) where: Base-Base interactions energy: -628.627 where: short stacking energy: -259.524 Base-Backbone interact. energy: 0.275 local terms energy: -255.636890 where: bonds (distance) C4'-P energy: -44.907 bonds (distance) P-C4' energy: -48.909 flat angles C4'-P-C4' energy: -52.578 flat angles P-C4'-P energy: -36.182 tors. eta vs tors. theta energy: -73.060 Dist. restrs. and SS energy: 1.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -849.423694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.423694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.513823 (E_RNA) where: Base-Base interactions energy: -602.128 where: short stacking energy: -260.336 Base-Backbone interact. energy: -1.605 local terms energy: -246.781030 where: bonds (distance) C4'-P energy: -42.620 bonds (distance) P-C4' energy: -46.364 flat angles C4'-P-C4' energy: -48.170 flat angles P-C4'-P energy: -38.138 tors. eta vs tors. theta energy: -71.489 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -828.236636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.236636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.985778 (E_RNA) where: Base-Base interactions energy: -599.478 where: short stacking energy: -248.686 Base-Backbone interact. energy: 1.651 local terms energy: -231.158702 where: bonds (distance) C4'-P energy: -47.608 bonds (distance) P-C4' energy: -35.557 flat angles C4'-P-C4' energy: -47.664 flat angles P-C4'-P energy: -36.869 tors. eta vs tors. theta energy: -63.460 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -796.000907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.000907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.453165 (E_RNA) where: Base-Base interactions energy: -556.144 where: short stacking energy: -234.627 Base-Backbone interact. energy: -0.981 local terms energy: -239.328572 where: bonds (distance) C4'-P energy: -39.811 bonds (distance) P-C4' energy: -49.101 flat angles C4'-P-C4' energy: -52.490 flat angles P-C4'-P energy: -33.572 tors. eta vs tors. theta energy: -64.355 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -763.417601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.417601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.114472 (E_RNA) where: Base-Base interactions energy: -541.082 where: short stacking energy: -223.606 Base-Backbone interact. energy: -1.273 local terms energy: -221.759357 where: bonds (distance) C4'-P energy: -42.895 bonds (distance) P-C4' energy: -43.453 flat angles C4'-P-C4' energy: -47.887 flat angles P-C4'-P energy: -35.015 tors. eta vs tors. theta energy: -52.510 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -791.951678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.951678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.638543 (E_RNA) where: Base-Base interactions energy: -568.326 where: short stacking energy: -230.346 Base-Backbone interact. energy: -0.604 local terms energy: -223.708088 where: bonds (distance) C4'-P energy: -45.101 bonds (distance) P-C4' energy: -41.346 flat angles C4'-P-C4' energy: -46.475 flat angles P-C4'-P energy: -33.655 tors. eta vs tors. theta energy: -57.131 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -748.633233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.633233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.386591 (E_RNA) where: Base-Base interactions energy: -525.940 where: short stacking energy: -228.478 Base-Backbone interact. energy: -1.551 local terms energy: -221.896322 where: bonds (distance) C4'-P energy: -44.371 bonds (distance) P-C4' energy: -49.428 flat angles C4'-P-C4' energy: -33.449 flat angles P-C4'-P energy: -34.629 tors. eta vs tors. theta energy: -60.020 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -697.583611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.583611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.278329 (E_RNA) where: Base-Base interactions energy: -509.757 where: short stacking energy: -212.338 Base-Backbone interact. energy: 1.591 local terms energy: -190.113143 where: bonds (distance) C4'-P energy: -34.245 bonds (distance) P-C4' energy: -42.112 flat angles C4'-P-C4' energy: -48.438 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -42.508 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -674.785778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.785778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.677074 (E_RNA) where: Base-Base interactions energy: -490.313 where: short stacking energy: -188.075 Base-Backbone interact. energy: 3.628 local terms energy: -189.991952 where: bonds (distance) C4'-P energy: -43.042 bonds (distance) P-C4' energy: -45.276 flat angles C4'-P-C4' energy: -39.923 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -37.893 Dist. restrs. and SS energy: 1.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -892.294258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.294258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.645726 (E_RNA) where: Base-Base interactions energy: -637.827 where: short stacking energy: -260.390 Base-Backbone interact. energy: -1.007 local terms energy: -253.811621 where: bonds (distance) C4'-P energy: -49.066 bonds (distance) P-C4' energy: -48.537 flat angles C4'-P-C4' energy: -55.427 flat angles P-C4'-P energy: -31.596 tors. eta vs tors. theta energy: -69.185 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -863.688134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.688134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.372140 (E_RNA) where: Base-Base interactions energy: -603.996 where: short stacking energy: -249.155 Base-Backbone interact. energy: -3.085 local terms energy: -257.291342 where: bonds (distance) C4'-P energy: -44.264 bonds (distance) P-C4' energy: -46.724 flat angles C4'-P-C4' energy: -60.605 flat angles P-C4'-P energy: -38.166 tors. eta vs tors. theta energy: -67.533 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -855.042367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.042367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.063598 (E_RNA) where: Base-Base interactions energy: -596.318 where: short stacking energy: -248.467 Base-Backbone interact. energy: -1.587 local terms energy: -258.158575 where: bonds (distance) C4'-P energy: -42.830 bonds (distance) P-C4' energy: -53.092 flat angles C4'-P-C4' energy: -52.605 flat angles P-C4'-P energy: -42.219 tors. eta vs tors. theta energy: -67.412 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -848.391686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.391686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.929622 (E_RNA) where: Base-Base interactions energy: -590.226 where: short stacking energy: -241.135 Base-Backbone interact. energy: -0.782 local terms energy: -257.921559 where: bonds (distance) C4'-P energy: -51.148 bonds (distance) P-C4' energy: -44.489 flat angles C4'-P-C4' energy: -56.381 flat angles P-C4'-P energy: -37.519 tors. eta vs tors. theta energy: -68.385 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -809.316959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.316959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.411229 (E_RNA) where: Base-Base interactions energy: -566.641 where: short stacking energy: -235.568 Base-Backbone interact. energy: 2.211 local terms energy: -245.980976 where: bonds (distance) C4'-P energy: -42.955 bonds (distance) P-C4' energy: -44.988 flat angles C4'-P-C4' energy: -54.658 flat angles P-C4'-P energy: -42.422 tors. eta vs tors. theta energy: -60.958 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -787.961114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.961114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.326738 (E_RNA) where: Base-Base interactions energy: -560.385 where: short stacking energy: -232.539 Base-Backbone interact. energy: -0.429 local terms energy: -227.512780 where: bonds (distance) C4'-P energy: -44.685 bonds (distance) P-C4' energy: -48.959 flat angles C4'-P-C4' energy: -46.187 flat angles P-C4'-P energy: -27.899 tors. eta vs tors. theta energy: -59.784 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -750.175908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.175908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.057636 (E_RNA) where: Base-Base interactions energy: -533.153 where: short stacking energy: -215.682 Base-Backbone interact. energy: -1.854 local terms energy: -216.050748 where: bonds (distance) C4'-P energy: -49.239 bonds (distance) P-C4' energy: -52.878 flat angles C4'-P-C4' energy: -41.199 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -51.926 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -760.310893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.310893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.727550 (E_RNA) where: Base-Base interactions energy: -549.647 where: short stacking energy: -232.715 Base-Backbone interact. energy: -0.388 local terms energy: -210.693215 where: bonds (distance) C4'-P energy: -33.968 bonds (distance) P-C4' energy: -42.047 flat angles C4'-P-C4' energy: -45.265 flat angles P-C4'-P energy: -26.718 tors. eta vs tors. theta energy: -62.696 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -721.784711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.784711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.484257 (E_RNA) where: Base-Base interactions energy: -524.254 where: short stacking energy: -203.231 Base-Backbone interact. energy: -0.622 local terms energy: -197.608668 where: bonds (distance) C4'-P energy: -38.671 bonds (distance) P-C4' energy: -35.010 flat angles C4'-P-C4' energy: -39.891 flat angles P-C4'-P energy: -31.093 tors. eta vs tors. theta energy: -52.943 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -653.362067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.362067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.849014 (E_RNA) where: Base-Base interactions energy: -460.102 where: short stacking energy: -177.925 Base-Backbone interact. energy: -1.155 local terms energy: -194.592380 where: bonds (distance) C4'-P energy: -44.058 bonds (distance) P-C4' energy: -41.613 flat angles C4'-P-C4' energy: -46.655 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -42.364 Dist. restrs. and SS energy: 2.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -899.128240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.128240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.395086 (E_RNA) where: Base-Base interactions energy: -636.614 where: short stacking energy: -269.312 Base-Backbone interact. energy: 0.314 local terms energy: -264.095283 where: bonds (distance) C4'-P energy: -51.118 bonds (distance) P-C4' energy: -41.174 flat angles C4'-P-C4' energy: -59.017 flat angles P-C4'-P energy: -40.474 tors. eta vs tors. theta energy: -72.313 Dist. restrs. and SS energy: 1.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -860.038173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.038173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.043525 (E_RNA) where: Base-Base interactions energy: -602.472 where: short stacking energy: -255.462 Base-Backbone interact. energy: -0.619 local terms energy: -257.952384 where: bonds (distance) C4'-P energy: -45.503 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -60.554 flat angles P-C4'-P energy: -34.712 tors. eta vs tors. theta energy: -69.007 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -862.623279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.623279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.067949 (E_RNA) where: Base-Base interactions energy: -593.394 where: short stacking energy: -256.053 Base-Backbone interact. energy: 1.374 local terms energy: -271.047824 where: bonds (distance) C4'-P energy: -46.616 bonds (distance) P-C4' energy: -56.517 flat angles C4'-P-C4' energy: -53.278 flat angles P-C4'-P energy: -38.465 tors. eta vs tors. theta energy: -76.172 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -833.916827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.916827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.126623 (E_RNA) where: Base-Base interactions energy: -591.476 where: short stacking energy: -248.430 Base-Backbone interact. energy: 0.095 local terms energy: -243.746007 where: bonds (distance) C4'-P energy: -41.960 bonds (distance) P-C4' energy: -43.314 flat angles C4'-P-C4' energy: -51.680 flat angles P-C4'-P energy: -39.438 tors. eta vs tors. theta energy: -67.354 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -807.876694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.876694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.022717 (E_RNA) where: Base-Base interactions energy: -581.207 where: short stacking energy: -239.886 Base-Backbone interact. energy: 2.210 local terms energy: -230.025403 where: bonds (distance) C4'-P energy: -38.503 bonds (distance) P-C4' energy: -49.286 flat angles C4'-P-C4' energy: -46.650 flat angles P-C4'-P energy: -33.298 tors. eta vs tors. theta energy: -62.289 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -776.381736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.381736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.606358 (E_RNA) where: Base-Base interactions energy: -548.550 where: short stacking energy: -224.615 Base-Backbone interact. energy: -1.380 local terms energy: -227.675542 where: bonds (distance) C4'-P energy: -41.957 bonds (distance) P-C4' energy: -43.384 flat angles C4'-P-C4' energy: -43.178 flat angles P-C4'-P energy: -36.253 tors. eta vs tors. theta energy: -62.903 Dist. restrs. and SS energy: 1.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -742.573347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.573347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.329017 (E_RNA) where: Base-Base interactions energy: -541.322 where: short stacking energy: -224.380 Base-Backbone interact. energy: -0.331 local terms energy: -201.676446 where: bonds (distance) C4'-P energy: -30.563 bonds (distance) P-C4' energy: -43.118 flat angles C4'-P-C4' energy: -41.879 flat angles P-C4'-P energy: -33.388 tors. eta vs tors. theta energy: -52.729 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -713.652027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.652027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.195839 (E_RNA) where: Base-Base interactions energy: -505.821 where: short stacking energy: -197.280 Base-Backbone interact. energy: 1.604 local terms energy: -213.979467 where: bonds (distance) C4'-P energy: -39.054 bonds (distance) P-C4' energy: -52.172 flat angles C4'-P-C4' energy: -42.852 flat angles P-C4'-P energy: -33.304 tors. eta vs tors. theta energy: -46.597 Dist. restrs. and SS energy: 4.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -701.093726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.093726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.388761 (E_RNA) where: Base-Base interactions energy: -514.348 where: short stacking energy: -190.101 Base-Backbone interact. energy: -0.638 local terms energy: -187.402739 where: bonds (distance) C4'-P energy: -41.102 bonds (distance) P-C4' energy: -31.564 flat angles C4'-P-C4' energy: -41.723 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: -50.449 Dist. restrs. and SS energy: 1.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -707.590168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.590168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.371246 (E_RNA) where: Base-Base interactions energy: -495.813 where: short stacking energy: -195.629 Base-Backbone interact. energy: -2.055 local terms energy: -210.502622 where: bonds (distance) C4'-P energy: -36.089 bonds (distance) P-C4' energy: -46.989 flat angles C4'-P-C4' energy: -53.634 flat angles P-C4'-P energy: -28.108 tors. eta vs tors. theta energy: -45.682 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -894.632423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.632423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.178625 (E_RNA) where: Base-Base interactions energy: -632.657 where: short stacking energy: -252.701 Base-Backbone interact. energy: -1.528 local terms energy: -261.993740 where: bonds (distance) C4'-P energy: -49.984 bonds (distance) P-C4' energy: -48.590 flat angles C4'-P-C4' energy: -56.673 flat angles P-C4'-P energy: -34.103 tors. eta vs tors. theta energy: -72.643 Dist. restrs. and SS energy: 1.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -868.505009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.505009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.745092 (E_RNA) where: Base-Base interactions energy: -594.279 where: short stacking energy: -262.290 Base-Backbone interact. energy: 2.347 local terms energy: -276.813796 where: bonds (distance) C4'-P energy: -51.788 bonds (distance) P-C4' energy: -51.124 flat angles C4'-P-C4' energy: -61.938 flat angles P-C4'-P energy: -36.487 tors. eta vs tors. theta energy: -75.477 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -846.037675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.037675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.273601 (E_RNA) where: Base-Base interactions energy: -592.521 where: short stacking energy: -246.368 Base-Backbone interact. energy: -0.388 local terms energy: -254.364931 where: bonds (distance) C4'-P energy: -46.613 bonds (distance) P-C4' energy: -47.978 flat angles C4'-P-C4' energy: -51.084 flat angles P-C4'-P energy: -37.498 tors. eta vs tors. theta energy: -71.192 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -818.619819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.619819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.839595 (E_RNA) where: Base-Base interactions energy: -583.499 where: short stacking energy: -252.271 Base-Backbone interact. energy: -0.984 local terms energy: -234.356662 where: bonds (distance) C4'-P energy: -46.246 bonds (distance) P-C4' energy: -42.315 flat angles C4'-P-C4' energy: -44.515 flat angles P-C4'-P energy: -38.165 tors. eta vs tors. theta energy: -63.117 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -814.206267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.206267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.291587 (E_RNA) where: Base-Base interactions energy: -577.729 where: short stacking energy: -241.355 Base-Backbone interact. energy: -1.328 local terms energy: -237.234233 where: bonds (distance) C4'-P energy: -38.761 bonds (distance) P-C4' energy: -43.133 flat angles C4'-P-C4' energy: -53.708 flat angles P-C4'-P energy: -31.734 tors. eta vs tors. theta energy: -69.898 Dist. restrs. and SS energy: 2.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -785.691113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.691113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.306115 (E_RNA) where: Base-Base interactions energy: -561.862 where: short stacking energy: -232.074 Base-Backbone interact. energy: -1.698 local terms energy: -222.745535 where: bonds (distance) C4'-P energy: -41.403 bonds (distance) P-C4' energy: -46.622 flat angles C4'-P-C4' energy: -47.027 flat angles P-C4'-P energy: -33.857 tors. eta vs tors. theta energy: -53.836 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -739.438494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.438494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.963812 (E_RNA) where: Base-Base interactions energy: -539.473 where: short stacking energy: -209.250 Base-Backbone interact. energy: -0.913 local terms energy: -199.577751 where: bonds (distance) C4'-P energy: -42.963 bonds (distance) P-C4' energy: -36.562 flat angles C4'-P-C4' energy: -43.227 flat angles P-C4'-P energy: -29.142 tors. eta vs tors. theta energy: -47.684 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -678.897708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.897708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.286478 (E_RNA) where: Base-Base interactions energy: -483.692 where: short stacking energy: -190.646 Base-Backbone interact. energy: -0.661 local terms energy: -197.933507 where: bonds (distance) C4'-P energy: -44.192 bonds (distance) P-C4' energy: -35.002 flat angles C4'-P-C4' energy: -41.169 flat angles P-C4'-P energy: -34.569 tors. eta vs tors. theta energy: -43.001 Dist. restrs. and SS energy: 3.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -707.728515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.728515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.697520 (E_RNA) where: Base-Base interactions energy: -493.190 where: short stacking energy: -192.745 Base-Backbone interact. energy: 0.304 local terms energy: -218.811444 where: bonds (distance) C4'-P energy: -34.542 bonds (distance) P-C4' energy: -47.160 flat angles C4'-P-C4' energy: -50.035 flat angles P-C4'-P energy: -30.359 tors. eta vs tors. theta energy: -56.715 Dist. restrs. and SS energy: 3.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -661.453593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.453593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.988684 (E_RNA) where: Base-Base interactions energy: -480.103 where: short stacking energy: -197.978 Base-Backbone interact. energy: -1.128 local terms energy: -181.757268 where: bonds (distance) C4'-P energy: -38.921 bonds (distance) P-C4' energy: -37.226 flat angles C4'-P-C4' energy: -41.101 flat angles P-C4'-P energy: -28.278 tors. eta vs tors. theta energy: -36.231 Dist. restrs. and SS energy: 1.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -905.595131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.595131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.196012 (E_RNA) where: Base-Base interactions energy: -648.932 where: short stacking energy: -263.089 Base-Backbone interact. energy: -1.640 local terms energy: -255.623827 where: bonds (distance) C4'-P energy: -48.905 bonds (distance) P-C4' energy: -50.133 flat angles C4'-P-C4' energy: -53.702 flat angles P-C4'-P energy: -38.344 tors. eta vs tors. theta energy: -64.541 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -866.537981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.537981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.853094 (E_RNA) where: Base-Base interactions energy: -612.267 where: short stacking energy: -256.602 Base-Backbone interact. energy: -1.691 local terms energy: -252.895485 where: bonds (distance) C4'-P energy: -45.481 bonds (distance) P-C4' energy: -49.518 flat angles C4'-P-C4' energy: -51.012 flat angles P-C4'-P energy: -38.434 tors. eta vs tors. theta energy: -68.451 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -849.026461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.026461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.553750 (E_RNA) where: Base-Base interactions energy: -604.376 where: short stacking energy: -250.947 Base-Backbone interact. energy: -1.101 local terms energy: -245.076016 where: bonds (distance) C4'-P energy: -42.637 bonds (distance) P-C4' energy: -48.776 flat angles C4'-P-C4' energy: -52.970 flat angles P-C4'-P energy: -34.525 tors. eta vs tors. theta energy: -66.168 Dist. restrs. and SS energy: 1.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -797.983642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.983642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.159366 (E_RNA) where: Base-Base interactions energy: -565.375 where: short stacking energy: -234.106 Base-Backbone interact. energy: 1.252 local terms energy: -234.036076 where: bonds (distance) C4'-P energy: -40.696 bonds (distance) P-C4' energy: -50.466 flat angles C4'-P-C4' energy: -50.688 flat angles P-C4'-P energy: -37.090 tors. eta vs tors. theta energy: -55.096 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -821.412890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.412890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.283313 (E_RNA) where: Base-Base interactions energy: -598.538 where: short stacking energy: -242.424 Base-Backbone interact. energy: -0.603 local terms energy: -223.142463 where: bonds (distance) C4'-P energy: -43.198 bonds (distance) P-C4' energy: -41.948 flat angles C4'-P-C4' energy: -44.832 flat angles P-C4'-P energy: -27.874 tors. eta vs tors. theta energy: -65.291 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -774.396656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.396656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.852678 (E_RNA) where: Base-Base interactions energy: -556.654 where: short stacking energy: -231.665 Base-Backbone interact. energy: -0.022 local terms energy: -220.176937 where: bonds (distance) C4'-P energy: -43.236 bonds (distance) P-C4' energy: -40.221 flat angles C4'-P-C4' energy: -48.047 flat angles P-C4'-P energy: -30.882 tors. eta vs tors. theta energy: -57.791 Dist. restrs. and SS energy: 2.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -700.999378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.999378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.882614 (E_RNA) where: Base-Base interactions energy: -512.283 where: short stacking energy: -195.630 Base-Backbone interact. energy: 0.299 local terms energy: -189.898216 where: bonds (distance) C4'-P energy: -43.563 bonds (distance) P-C4' energy: -36.182 flat angles C4'-P-C4' energy: -47.020 flat angles P-C4'-P energy: -24.994 tors. eta vs tors. theta energy: -38.140 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -694.644625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.644625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.948236 (E_RNA) where: Base-Base interactions energy: -495.296 where: short stacking energy: -212.327 Base-Backbone interact. energy: -0.802 local terms energy: -198.850346 where: bonds (distance) C4'-P energy: -35.946 bonds (distance) P-C4' energy: -50.044 flat angles C4'-P-C4' energy: -45.472 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -44.918 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -693.777241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.777241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.541309 (E_RNA) where: Base-Base interactions energy: -508.749 where: short stacking energy: -197.839 Base-Backbone interact. energy: -2.559 local terms energy: -183.232776 where: bonds (distance) C4'-P energy: -38.389 bonds (distance) P-C4' energy: -38.369 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -26.007 tors. eta vs tors. theta energy: -48.833 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -678.230213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.230213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.840332 (E_RNA) where: Base-Base interactions energy: -484.135 where: short stacking energy: -195.664 Base-Backbone interact. energy: -1.058 local terms energy: -196.647400 where: bonds (distance) C4'-P energy: -40.385 bonds (distance) P-C4' energy: -38.429 flat angles C4'-P-C4' energy: -44.360 flat angles P-C4'-P energy: -26.294 tors. eta vs tors. theta energy: -47.180 Dist. restrs. and SS energy: 3.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -898.725481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.725481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.855900 (E_RNA) where: Base-Base interactions energy: -643.517 where: short stacking energy: -255.015 Base-Backbone interact. energy: 0.144 local terms energy: -256.483069 where: bonds (distance) C4'-P energy: -45.491 bonds (distance) P-C4' energy: -55.627 flat angles C4'-P-C4' energy: -52.059 flat angles P-C4'-P energy: -35.783 tors. eta vs tors. theta energy: -67.524 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -884.978166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.978166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.048598 (E_RNA) where: Base-Base interactions energy: -626.741 where: short stacking energy: -250.545 Base-Backbone interact. energy: -1.339 local terms energy: -257.968689 where: bonds (distance) C4'-P energy: -44.002 bonds (distance) P-C4' energy: -47.422 flat angles C4'-P-C4' energy: -53.142 flat angles P-C4'-P energy: -43.819 tors. eta vs tors. theta energy: -69.583 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -855.457172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.457172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.194509 (E_RNA) where: Base-Base interactions energy: -593.560 where: short stacking energy: -238.066 Base-Backbone interact. energy: -0.256 local terms energy: -262.378239 where: bonds (distance) C4'-P energy: -52.767 bonds (distance) P-C4' energy: -47.041 flat angles C4'-P-C4' energy: -56.298 flat angles P-C4'-P energy: -39.637 tors. eta vs tors. theta energy: -66.634 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -810.060034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.060034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.284553 (E_RNA) where: Base-Base interactions energy: -575.123 where: short stacking energy: -235.316 Base-Backbone interact. energy: 0.255 local terms energy: -235.415977 where: bonds (distance) C4'-P energy: -45.528 bonds (distance) P-C4' energy: -51.926 flat angles C4'-P-C4' energy: -53.665 flat angles P-C4'-P energy: -27.167 tors. eta vs tors. theta energy: -57.130 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -810.586136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.586136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.116768 (E_RNA) where: Base-Base interactions energy: -572.985 where: short stacking energy: -239.928 Base-Backbone interact. energy: -0.672 local terms energy: -237.459636 where: bonds (distance) C4'-P energy: -39.545 bonds (distance) P-C4' energy: -40.071 flat angles C4'-P-C4' energy: -59.025 flat angles P-C4'-P energy: -33.134 tors. eta vs tors. theta energy: -65.685 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -780.317942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.317942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.590561 (E_RNA) where: Base-Base interactions energy: -559.755 where: short stacking energy: -234.365 Base-Backbone interact. energy: 0.449 local terms energy: -222.285283 where: bonds (distance) C4'-P energy: -40.098 bonds (distance) P-C4' energy: -41.655 flat angles C4'-P-C4' energy: -48.610 flat angles P-C4'-P energy: -26.560 tors. eta vs tors. theta energy: -65.361 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -734.465978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.465978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.829495 (E_RNA) where: Base-Base interactions energy: -507.891 where: short stacking energy: -215.020 Base-Backbone interact. energy: -0.131 local terms energy: -226.807114 where: bonds (distance) C4'-P energy: -34.567 bonds (distance) P-C4' energy: -46.932 flat angles C4'-P-C4' energy: -53.000 flat angles P-C4'-P energy: -38.398 tors. eta vs tors. theta energy: -53.910 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -707.338367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.338367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.848349 (E_RNA) where: Base-Base interactions energy: -488.834 where: short stacking energy: -206.531 Base-Backbone interact. energy: -0.186 local terms energy: -218.828958 where: bonds (distance) C4'-P energy: -43.002 bonds (distance) P-C4' energy: -50.476 flat angles C4'-P-C4' energy: -39.418 flat angles P-C4'-P energy: -30.188 tors. eta vs tors. theta energy: -55.745 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -692.232862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.232862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.898241 (E_RNA) where: Base-Base interactions energy: -479.143 where: short stacking energy: -207.239 Base-Backbone interact. energy: -0.992 local terms energy: -212.763104 where: bonds (distance) C4'-P energy: -43.678 bonds (distance) P-C4' energy: -36.814 flat angles C4'-P-C4' energy: -50.796 flat angles P-C4'-P energy: -30.665 tors. eta vs tors. theta energy: -50.810 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -678.700008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.700008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.147360 (E_RNA) where: Base-Base interactions energy: -485.262 where: short stacking energy: -180.451 Base-Backbone interact. energy: 6.506 local terms energy: -200.390626 where: bonds (distance) C4'-P energy: -33.618 bonds (distance) P-C4' energy: -40.617 flat angles C4'-P-C4' energy: -51.380 flat angles P-C4'-P energy: -28.423 tors. eta vs tors. theta energy: -46.353 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -909.964635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.964635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.389405 (E_RNA) where: Base-Base interactions energy: -651.166 where: short stacking energy: -271.194 Base-Backbone interact. energy: -1.738 local terms energy: -257.485169 where: bonds (distance) C4'-P energy: -45.225 bonds (distance) P-C4' energy: -47.126 flat angles C4'-P-C4' energy: -59.536 flat angles P-C4'-P energy: -40.554 tors. eta vs tors. theta energy: -65.044 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -868.872310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.872310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.279767 (E_RNA) where: Base-Base interactions energy: -617.316 where: short stacking energy: -253.115 Base-Backbone interact. energy: 1.496 local terms energy: -253.460445 where: bonds (distance) C4'-P energy: -49.448 bonds (distance) P-C4' energy: -52.621 flat angles C4'-P-C4' energy: -53.359 flat angles P-C4'-P energy: -26.534 tors. eta vs tors. theta energy: -71.498 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -843.704057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.704057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.168281 (E_RNA) where: Base-Base interactions energy: -590.175 where: short stacking energy: -263.243 Base-Backbone interact. energy: -0.033 local terms energy: -253.961154 where: bonds (distance) C4'-P energy: -47.535 bonds (distance) P-C4' energy: -49.912 flat angles C4'-P-C4' energy: -49.110 flat angles P-C4'-P energy: -37.298 tors. eta vs tors. theta energy: -70.107 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -787.563658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.563658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.718195 (E_RNA) where: Base-Base interactions energy: -554.078 where: short stacking energy: -218.947 Base-Backbone interact. energy: -2.298 local terms energy: -231.341476 where: bonds (distance) C4'-P energy: -37.966 bonds (distance) P-C4' energy: -47.677 flat angles C4'-P-C4' energy: -56.326 flat angles P-C4'-P energy: -33.565 tors. eta vs tors. theta energy: -55.808 Dist. restrs. and SS energy: 0.155 (S_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: 118 Temperature: 1.100000 Total energy: -783.359432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.359432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.692366 (E_RNA) where: Base-Base interactions energy: -556.294 where: short stacking energy: -237.929 Base-Backbone interact. energy: -0.767 local terms energy: -226.631888 where: bonds (distance) C4'-P energy: -44.863 bonds (distance) P-C4' energy: -39.694 flat angles C4'-P-C4' energy: -47.803 flat angles P-C4'-P energy: -38.582 tors. eta vs tors. theta energy: -55.689 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -771.290900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.290900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.672186 (E_RNA) where: Base-Base interactions energy: -539.750 where: short stacking energy: -222.887 Base-Backbone interact. energy: -1.483 local terms energy: -230.439094 where: bonds (distance) C4'-P energy: -42.336 bonds (distance) P-C4' energy: -47.507 flat angles C4'-P-C4' energy: -54.762 flat angles P-C4'-P energy: -32.752 tors. eta vs tors. theta energy: -53.083 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -751.254736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.254736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.597636 (E_RNA) where: Base-Base interactions energy: -528.674 where: short stacking energy: -222.274 Base-Backbone interact. energy: -0.810 local terms energy: -223.113699 where: bonds (distance) C4'-P energy: -42.210 bonds (distance) P-C4' energy: -42.084 flat angles C4'-P-C4' energy: -44.499 flat angles P-C4'-P energy: -38.271 tors. eta vs tors. theta energy: -56.049 Dist. restrs. and SS energy: 1.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -724.325396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.325396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.847572 (E_RNA) where: Base-Base interactions energy: -515.865 where: short stacking energy: -206.410 Base-Backbone interact. energy: -1.124 local terms energy: -208.858667 where: bonds (distance) C4'-P energy: -44.394 bonds (distance) P-C4' energy: -32.496 flat angles C4'-P-C4' energy: -44.782 flat angles P-C4'-P energy: -34.524 tors. eta vs tors. theta energy: -52.662 Dist. restrs. and SS energy: 1.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -702.068669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.068669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.065358 (E_RNA) where: Base-Base interactions energy: -518.387 where: short stacking energy: -208.275 Base-Backbone interact. energy: 1.680 local terms energy: -186.358667 where: bonds (distance) C4'-P energy: -42.408 bonds (distance) P-C4' energy: -27.449 flat angles C4'-P-C4' energy: -46.383 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -49.475 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -675.457151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.457151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.602809 (E_RNA) where: Base-Base interactions energy: -500.225 where: short stacking energy: -192.173 Base-Backbone interact. energy: 0.045 local terms energy: -175.422745 where: bonds (distance) C4'-P energy: -29.454 bonds (distance) P-C4' energy: -37.952 flat angles C4'-P-C4' energy: -36.725 flat angles P-C4'-P energy: -30.840 tors. eta vs tors. theta energy: -40.452 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -896.755786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.755786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.887089 (E_RNA) where: Base-Base interactions energy: -632.861 where: short stacking energy: -274.785 Base-Backbone interact. energy: -1.195 local terms energy: -263.831697 where: bonds (distance) C4'-P energy: -53.566 bonds (distance) P-C4' energy: -45.563 flat angles C4'-P-C4' energy: -57.752 flat angles P-C4'-P energy: -37.583 tors. eta vs tors. theta energy: -69.367 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -870.157564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.157564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.151107 (E_RNA) where: Base-Base interactions energy: -597.715 where: short stacking energy: -246.595 Base-Backbone interact. energy: -0.830 local terms energy: -272.606228 where: bonds (distance) C4'-P energy: -47.098 bonds (distance) P-C4' energy: -50.659 flat angles C4'-P-C4' energy: -60.685 flat angles P-C4'-P energy: -40.990 tors. eta vs tors. theta energy: -73.173 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -860.153958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.153958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.636858 (E_RNA) where: Base-Base interactions energy: -608.319 where: short stacking energy: -266.805 Base-Backbone interact. energy: -0.929 local terms energy: -252.388747 where: bonds (distance) C4'-P energy: -47.447 bonds (distance) P-C4' energy: -46.787 flat angles C4'-P-C4' energy: -52.608 flat angles P-C4'-P energy: -35.981 tors. eta vs tors. theta energy: -69.566 Dist. restrs. and SS energy: 1.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -807.766062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.766062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.152168 (E_RNA) where: Base-Base interactions energy: -572.346 where: short stacking energy: -240.833 Base-Backbone interact. energy: 0.895 local terms energy: -236.702065 where: bonds (distance) C4'-P energy: -40.048 bonds (distance) P-C4' energy: -49.094 flat angles C4'-P-C4' energy: -49.918 flat angles P-C4'-P energy: -33.977 tors. eta vs tors. theta energy: -63.664 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -797.777826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.777826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.024675 (E_RNA) where: Base-Base interactions energy: -571.681 where: short stacking energy: -235.421 Base-Backbone interact. energy: -2.094 local terms energy: -226.249736 where: bonds (distance) C4'-P energy: -27.981 bonds (distance) P-C4' energy: -53.251 flat angles C4'-P-C4' energy: -51.784 flat angles P-C4'-P energy: -27.122 tors. eta vs tors. theta energy: -66.112 Dist. restrs. and SS energy: 2.247 (S_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: 119 Temperature: 1.150000 Total energy: -803.836838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.836838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.440237 (E_RNA) where: Base-Base interactions energy: -574.243 where: short stacking energy: -237.170 Base-Backbone interact. energy: -1.087 local terms energy: -229.110092 where: bonds (distance) C4'-P energy: -34.828 bonds (distance) P-C4' energy: -42.353 flat angles C4'-P-C4' energy: -53.381 flat angles P-C4'-P energy: -32.376 tors. eta vs tors. theta energy: -66.172 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -730.778102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.778102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.470357 (E_RNA) where: Base-Base interactions energy: -520.605 where: short stacking energy: -224.079 Base-Backbone interact. energy: 0.161 local terms energy: -211.026290 where: bonds (distance) C4'-P energy: -31.250 bonds (distance) P-C4' energy: -47.214 flat angles C4'-P-C4' energy: -45.119 flat angles P-C4'-P energy: -26.002 tors. eta vs tors. theta energy: -61.442 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -704.882212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.882212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.272979 (E_RNA) where: Base-Base interactions energy: -518.817 where: short stacking energy: -206.155 Base-Backbone interact. energy: -2.420 local terms energy: -184.035953 where: bonds (distance) C4'-P energy: -29.951 bonds (distance) P-C4' energy: -33.932 flat angles C4'-P-C4' energy: -45.686 flat angles P-C4'-P energy: -27.204 tors. eta vs tors. theta energy: -47.264 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -691.887453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.887453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.188582 (E_RNA) where: Base-Base interactions energy: -488.529 where: short stacking energy: -194.117 Base-Backbone interact. energy: 3.376 local terms energy: -207.035268 where: bonds (distance) C4'-P energy: -36.815 bonds (distance) P-C4' energy: -48.051 flat angles C4'-P-C4' energy: -45.031 flat angles P-C4'-P energy: -30.087 tors. eta vs tors. theta energy: -47.052 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -653.099226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.099226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.223826 (E_RNA) where: Base-Base interactions energy: -485.691 where: short stacking energy: -184.755 Base-Backbone interact. energy: -0.685 local terms energy: -166.847442 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -47.501 flat angles C4'-P-C4' energy: -38.122 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -36.240 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -902.782114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.782114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.176964 (E_RNA) where: Base-Base interactions energy: -638.409 where: short stacking energy: -264.383 Base-Backbone interact. energy: -1.735 local terms energy: -264.032994 where: bonds (distance) C4'-P energy: -46.780 bonds (distance) P-C4' energy: -51.680 flat angles C4'-P-C4' energy: -57.583 flat angles P-C4'-P energy: -38.195 tors. eta vs tors. theta energy: -69.796 Dist. restrs. and SS energy: 1.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -848.364185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.364185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.582274 (E_RNA) where: Base-Base interactions energy: -588.668 where: short stacking energy: -255.082 Base-Backbone interact. energy: -1.009 local terms energy: -259.905564 where: bonds (distance) C4'-P energy: -45.324 bonds (distance) P-C4' energy: -45.123 flat angles C4'-P-C4' energy: -61.996 flat angles P-C4'-P energy: -37.758 tors. eta vs tors. theta energy: -69.704 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -861.809079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.809079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.695798 (E_RNA) where: Base-Base interactions energy: -614.619 where: short stacking energy: -266.236 Base-Backbone interact. energy: -0.081 local terms energy: -247.995528 where: bonds (distance) C4'-P energy: -50.142 bonds (distance) P-C4' energy: -35.347 flat angles C4'-P-C4' energy: -55.073 flat angles P-C4'-P energy: -34.403 tors. eta vs tors. theta energy: -73.030 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -830.989379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.989379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.280399 (E_RNA) where: Base-Base interactions energy: -590.681 where: short stacking energy: -241.418 Base-Backbone interact. energy: -0.249 local terms energy: -240.350261 where: bonds (distance) C4'-P energy: -53.289 bonds (distance) P-C4' energy: -47.524 flat angles C4'-P-C4' energy: -49.938 flat angles P-C4'-P energy: -27.939 tors. eta vs tors. theta energy: -61.661 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -809.816133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.816133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.306127 (E_RNA) where: Base-Base interactions energy: -580.918 where: short stacking energy: -228.497 Base-Backbone interact. energy: -1.544 local terms energy: -227.844212 where: bonds (distance) C4'-P energy: -39.531 bonds (distance) P-C4' energy: -46.196 flat angles C4'-P-C4' energy: -49.063 flat angles P-C4'-P energy: -31.561 tors. eta vs tors. theta energy: -61.493 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -773.247886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.247886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.339303 (E_RNA) where: Base-Base interactions energy: -548.767 where: short stacking energy: -226.657 Base-Backbone interact. energy: -0.934 local terms energy: -224.637810 where: bonds (distance) C4'-P energy: -41.377 bonds (distance) P-C4' energy: -42.095 flat angles C4'-P-C4' energy: -41.570 flat angles P-C4'-P energy: -32.862 tors. eta vs tors. theta energy: -66.733 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -724.763816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.763816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.852301 (E_RNA) where: Base-Base interactions energy: -509.589 where: short stacking energy: -205.088 Base-Backbone interact. energy: -0.232 local terms energy: -216.031453 where: bonds (distance) C4'-P energy: -42.900 bonds (distance) P-C4' energy: -44.637 flat angles C4'-P-C4' energy: -46.822 flat angles P-C4'-P energy: -35.939 tors. eta vs tors. theta energy: -45.733 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -688.389092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.389092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.159941 (E_RNA) where: Base-Base interactions energy: -483.465 where: short stacking energy: -196.611 Base-Backbone interact. energy: -0.099 local terms energy: -205.595957 where: bonds (distance) C4'-P energy: -33.758 bonds (distance) P-C4' energy: -41.754 flat angles C4'-P-C4' energy: -49.083 flat angles P-C4'-P energy: -34.497 tors. eta vs tors. theta energy: -46.504 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -672.242693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.242693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.645996 (E_RNA) where: Base-Base interactions energy: -473.523 where: short stacking energy: -184.922 Base-Backbone interact. energy: 0.129 local terms energy: -199.251685 where: bonds (distance) C4'-P energy: -36.226 bonds (distance) P-C4' energy: -44.838 flat angles C4'-P-C4' energy: -44.868 flat angles P-C4'-P energy: -32.294 tors. eta vs tors. theta energy: -41.026 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -691.281387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.281387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.019347 (E_RNA) where: Base-Base interactions energy: -495.039 where: short stacking energy: -201.152 Base-Backbone interact. energy: -0.938 local terms energy: -196.042715 where: bonds (distance) C4'-P energy: -28.484 bonds (distance) P-C4' energy: -47.495 flat angles C4'-P-C4' energy: -45.868 flat angles P-C4'-P energy: -30.196 tors. eta vs tors. theta energy: -44.000 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -901.266171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.266171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.255808 (E_RNA) where: Base-Base interactions energy: -634.688 where: short stacking energy: -267.675 Base-Backbone interact. energy: -2.125 local terms energy: -265.443295 where: bonds (distance) C4'-P energy: -52.494 bonds (distance) P-C4' energy: -55.357 flat angles C4'-P-C4' energy: -55.095 flat angles P-C4'-P energy: -35.674 tors. eta vs tors. theta energy: -66.824 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -879.899357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.899357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.850654 (E_RNA) where: Base-Base interactions energy: -626.908 where: short stacking energy: -260.087 Base-Backbone interact. energy: -0.683 local terms energy: -253.260289 where: bonds (distance) C4'-P energy: -42.251 bonds (distance) P-C4' energy: -52.253 flat angles C4'-P-C4' energy: -54.736 flat angles P-C4'-P energy: -35.282 tors. eta vs tors. theta energy: -68.739 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -836.754070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.754070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.147088 (E_RNA) where: Base-Base interactions energy: -593.394 where: short stacking energy: -251.638 Base-Backbone interact. energy: 0.635 local terms energy: -244.387626 where: bonds (distance) C4'-P energy: -40.700 bonds (distance) P-C4' energy: -45.315 flat angles C4'-P-C4' energy: -49.507 flat angles P-C4'-P energy: -40.174 tors. eta vs tors. theta energy: -68.691 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -835.041895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.041895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.531122 (E_RNA) where: Base-Base interactions energy: -598.412 where: short stacking energy: -249.741 Base-Backbone interact. energy: -0.193 local terms energy: -236.925796 where: bonds (distance) C4'-P energy: -50.800 bonds (distance) P-C4' energy: -48.595 flat angles C4'-P-C4' energy: -52.088 flat angles P-C4'-P energy: -26.605 tors. eta vs tors. theta energy: -58.837 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -795.784858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.784858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.772534 (E_RNA) where: Base-Base interactions energy: -574.018 where: short stacking energy: -241.992 Base-Backbone interact. energy: -1.015 local terms energy: -221.739301 where: bonds (distance) C4'-P energy: -40.824 bonds (distance) P-C4' energy: -41.013 flat angles C4'-P-C4' energy: -51.592 flat angles P-C4'-P energy: -29.934 tors. eta vs tors. theta energy: -58.376 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -782.187559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.187559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.636992 (E_RNA) where: Base-Base interactions energy: -561.956 where: short stacking energy: -226.003 Base-Backbone interact. energy: -1.895 local terms energy: -218.785858 where: bonds (distance) C4'-P energy: -46.180 bonds (distance) P-C4' energy: -42.897 flat angles C4'-P-C4' energy: -50.752 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -59.872 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -731.742754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.742754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.960147 (E_RNA) where: Base-Base interactions energy: -518.565 where: short stacking energy: -215.074 Base-Backbone interact. energy: 5.485 local terms energy: -218.880002 where: bonds (distance) C4'-P energy: -36.687 bonds (distance) P-C4' energy: -39.305 flat angles C4'-P-C4' energy: -49.495 flat angles P-C4'-P energy: -39.886 tors. eta vs tors. theta energy: -53.506 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -691.196255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.196255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.537807 (E_RNA) where: Base-Base interactions energy: -502.895 where: short stacking energy: -203.142 Base-Backbone interact. energy: 0.179 local terms energy: -189.821542 where: bonds (distance) C4'-P energy: -38.308 bonds (distance) P-C4' energy: -34.434 flat angles C4'-P-C4' energy: -47.961 flat angles P-C4'-P energy: -29.149 tors. eta vs tors. theta energy: -39.970 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -677.280197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.280197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.669761 (E_RNA) where: Base-Base interactions energy: -486.102 where: short stacking energy: -204.256 Base-Backbone interact. energy: 3.025 local terms energy: -195.592342 where: bonds (distance) C4'-P energy: -37.183 bonds (distance) P-C4' energy: -48.122 flat angles C4'-P-C4' energy: -39.534 flat angles P-C4'-P energy: -31.473 tors. eta vs tors. theta energy: -39.281 Dist. restrs. and SS energy: 1.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -680.471648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.471648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.327780 (E_RNA) where: Base-Base interactions energy: -473.922 where: short stacking energy: -198.533 Base-Backbone interact. energy: -1.069 local terms energy: -209.337113 where: bonds (distance) C4'-P energy: -42.007 bonds (distance) P-C4' energy: -41.810 flat angles C4'-P-C4' energy: -42.985 flat angles P-C4'-P energy: -29.871 tors. eta vs tors. theta energy: -52.663 Dist. restrs. and SS energy: 3.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -903.601479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.601479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.784796 (E_RNA) where: Base-Base interactions energy: -634.250 where: short stacking energy: -264.106 Base-Backbone interact. energy: -3.929 local terms energy: -265.606386 where: bonds (distance) C4'-P energy: -50.127 bonds (distance) P-C4' energy: -56.352 flat angles C4'-P-C4' energy: -58.036 flat angles P-C4'-P energy: -36.714 tors. eta vs tors. theta energy: -64.378 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -878.908108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.908108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.464950 (E_RNA) where: Base-Base interactions energy: -625.695 where: short stacking energy: -254.189 Base-Backbone interact. energy: 2.043 local terms energy: -256.812679 where: bonds (distance) C4'-P energy: -48.474 bonds (distance) P-C4' energy: -47.169 flat angles C4'-P-C4' energy: -52.307 flat angles P-C4'-P energy: -38.367 tors. eta vs tors. theta energy: -70.496 Dist. restrs. and SS energy: 1.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -848.624852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.624852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.053815 (E_RNA) where: Base-Base interactions energy: -600.217 where: short stacking energy: -252.967 Base-Backbone interact. energy: 1.468 local terms energy: -251.305349 where: bonds (distance) C4'-P energy: -43.538 bonds (distance) P-C4' energy: -47.939 flat angles C4'-P-C4' energy: -58.234 flat angles P-C4'-P energy: -35.953 tors. eta vs tors. theta energy: -65.642 Dist. restrs. and SS energy: 1.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -829.390977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.390977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.710023 (E_RNA) where: Base-Base interactions energy: -575.490 where: short stacking energy: -250.247 Base-Backbone interact. energy: -0.968 local terms energy: -253.251926 where: bonds (distance) C4'-P energy: -44.335 bonds (distance) P-C4' energy: -42.264 flat angles C4'-P-C4' energy: -55.283 flat angles P-C4'-P energy: -37.538 tors. eta vs tors. theta energy: -73.832 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -816.887477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.887477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.616434 (E_RNA) where: Base-Base interactions energy: -580.417 where: short stacking energy: -239.539 Base-Backbone interact. energy: -0.182 local terms energy: -237.017602 where: bonds (distance) C4'-P energy: -39.389 bonds (distance) P-C4' energy: -46.090 flat angles C4'-P-C4' energy: -51.346 flat angles P-C4'-P energy: -30.830 tors. eta vs tors. theta energy: -69.363 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -799.121503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.121503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.191043 (E_RNA) where: Base-Base interactions energy: -573.566 where: short stacking energy: -243.396 Base-Backbone interact. energy: -0.450 local terms energy: -226.174183 where: bonds (distance) C4'-P energy: -44.363 bonds (distance) P-C4' energy: -32.053 flat angles C4'-P-C4' energy: -51.850 flat angles P-C4'-P energy: -31.438 tors. eta vs tors. theta energy: -66.471 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -721.537466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.537466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.894828 (E_RNA) where: Base-Base interactions energy: -505.130 where: short stacking energy: -198.967 Base-Backbone interact. energy: -0.481 local terms energy: -216.284570 where: bonds (distance) C4'-P energy: -43.110 bonds (distance) P-C4' energy: -51.781 flat angles C4'-P-C4' energy: -47.678 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -48.537 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -692.040879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.040879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.938278 (E_RNA) where: Base-Base interactions energy: -491.448 where: short stacking energy: -197.868 Base-Backbone interact. energy: -0.741 local terms energy: -201.749548 where: bonds (distance) C4'-P energy: -39.506 bonds (distance) P-C4' energy: -43.093 flat angles C4'-P-C4' energy: -35.674 flat angles P-C4'-P energy: -31.747 tors. eta vs tors. theta energy: -51.729 Dist. restrs. and SS energy: 1.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -708.914401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.914401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.813819 (E_RNA) where: Base-Base interactions energy: -507.377 where: short stacking energy: -203.508 Base-Backbone interact. energy: 3.141 local terms energy: -205.577834 where: bonds (distance) C4'-P energy: -38.282 bonds (distance) P-C4' energy: -43.356 flat angles C4'-P-C4' energy: -41.321 flat angles P-C4'-P energy: -31.032 tors. eta vs tors. theta energy: -51.587 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -662.160630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.160630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.605902 (E_RNA) where: Base-Base interactions energy: -482.350 where: short stacking energy: -184.937 Base-Backbone interact. energy: -1.333 local terms energy: -178.922265 where: bonds (distance) C4'-P energy: -39.158 bonds (distance) P-C4' energy: -48.972 flat angles C4'-P-C4' energy: -42.036 flat angles P-C4'-P energy: -12.948 tors. eta vs tors. theta energy: -35.808 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -894.172006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.172006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.013976 (E_RNA) where: Base-Base interactions energy: -631.241 where: short stacking energy: -258.723 Base-Backbone interact. energy: -0.332 local terms energy: -263.440447 where: bonds (distance) C4'-P energy: -45.154 bonds (distance) P-C4' energy: -55.010 flat angles C4'-P-C4' energy: -54.878 flat angles P-C4'-P energy: -41.661 tors. eta vs tors. theta energy: -66.738 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -866.675097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.675097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.021043 (E_RNA) where: Base-Base interactions energy: -607.055 where: short stacking energy: -256.820 Base-Backbone interact. energy: -2.597 local terms energy: -257.368839 where: bonds (distance) C4'-P energy: -49.167 bonds (distance) P-C4' energy: -47.960 flat angles C4'-P-C4' energy: -55.072 flat angles P-C4'-P energy: -37.071 tors. eta vs tors. theta energy: -68.098 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -856.952696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.952696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.238468 (E_RNA) where: Base-Base interactions energy: -613.647 where: short stacking energy: -246.817 Base-Backbone interact. energy: -1.875 local terms energy: -242.716303 where: bonds (distance) C4'-P energy: -46.508 bonds (distance) P-C4' energy: -48.912 flat angles C4'-P-C4' energy: -46.573 flat angles P-C4'-P energy: -31.251 tors. eta vs tors. theta energy: -69.472 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -842.401628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.401628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.841210 (E_RNA) where: Base-Base interactions energy: -586.506 where: short stacking energy: -252.141 Base-Backbone interact. energy: -0.908 local terms energy: -255.428035 where: bonds (distance) C4'-P energy: -52.251 bonds (distance) P-C4' energy: -46.513 flat angles C4'-P-C4' energy: -55.817 flat angles P-C4'-P energy: -34.809 tors. eta vs tors. theta energy: -66.037 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -777.427565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.427565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.978729 (E_RNA) where: Base-Base interactions energy: -562.063 where: short stacking energy: -244.013 Base-Backbone interact. energy: -0.028 local terms energy: -215.888328 where: bonds (distance) C4'-P energy: -38.100 bonds (distance) P-C4' energy: -42.755 flat angles C4'-P-C4' energy: -45.328 flat angles P-C4'-P energy: -29.295 tors. eta vs tors. theta energy: -60.411 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -754.209339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.209339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.927530 (E_RNA) where: Base-Base interactions energy: -536.102 where: short stacking energy: -226.256 Base-Backbone interact. energy: -1.482 local terms energy: -217.343353 where: bonds (distance) C4'-P energy: -43.531 bonds (distance) P-C4' energy: -42.276 flat angles C4'-P-C4' energy: -45.252 flat angles P-C4'-P energy: -30.143 tors. eta vs tors. theta energy: -56.142 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -762.375736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.375736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.369219 (E_RNA) where: Base-Base interactions energy: -539.397 where: short stacking energy: -216.727 Base-Backbone interact. energy: -1.109 local terms energy: -222.864126 where: bonds (distance) C4'-P energy: -41.384 bonds (distance) P-C4' energy: -40.167 flat angles C4'-P-C4' energy: -47.454 flat angles P-C4'-P energy: -35.406 tors. eta vs tors. theta energy: -58.453 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -729.931490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.931490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.102306 (E_RNA) where: Base-Base interactions energy: -533.622 where: short stacking energy: -215.517 Base-Backbone interact. energy: -2.069 local terms energy: -195.411279 where: bonds (distance) C4'-P energy: -41.117 bonds (distance) P-C4' energy: -35.450 flat angles C4'-P-C4' energy: -43.530 flat angles P-C4'-P energy: -27.490 tors. eta vs tors. theta energy: -47.825 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -693.103176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.103176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.908028 (E_RNA) where: Base-Base interactions energy: -507.546 where: short stacking energy: -196.299 Base-Backbone interact. energy: -1.007 local terms energy: -185.354521 where: bonds (distance) C4'-P energy: -32.624 bonds (distance) P-C4' energy: -34.573 flat angles C4'-P-C4' energy: -41.525 flat angles P-C4'-P energy: -26.438 tors. eta vs tors. theta energy: -50.195 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -663.634300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.634300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.550481 (E_RNA) where: Base-Base interactions energy: -451.535 where: short stacking energy: -167.070 Base-Backbone interact. energy: -1.253 local terms energy: -211.762545 where: bonds (distance) C4'-P energy: -49.721 bonds (distance) P-C4' energy: -50.380 flat angles C4'-P-C4' energy: -35.311 flat angles P-C4'-P energy: -28.078 tors. eta vs tors. theta energy: -48.272 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -895.355403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.355403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.881965 (E_RNA) where: Base-Base interactions energy: -633.088 where: short stacking energy: -258.449 Base-Backbone interact. energy: 1.673 local terms energy: -264.467729 where: bonds (distance) C4'-P energy: -51.276 bonds (distance) P-C4' energy: -41.960 flat angles C4'-P-C4' energy: -55.817 flat angles P-C4'-P energy: -45.872 tors. eta vs tors. theta energy: -69.542 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -887.190352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.190352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.149134 (E_RNA) where: Base-Base interactions energy: -630.727 where: short stacking energy: -266.442 Base-Backbone interact. energy: 1.284 local terms energy: -258.705828 where: bonds (distance) C4'-P energy: -45.974 bonds (distance) P-C4' energy: -51.684 flat angles C4'-P-C4' energy: -57.595 flat angles P-C4'-P energy: -33.283 tors. eta vs tors. theta energy: -70.170 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -865.504445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.504445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.615717 (E_RNA) where: Base-Base interactions energy: -608.866 where: short stacking energy: -253.581 Base-Backbone interact. energy: 0.299 local terms energy: -257.048681 where: bonds (distance) C4'-P energy: -48.032 bonds (distance) P-C4' energy: -51.803 flat angles C4'-P-C4' energy: -48.867 flat angles P-C4'-P energy: -36.648 tors. eta vs tors. theta energy: -71.699 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -815.829232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.829232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.641475 (E_RNA) where: Base-Base interactions energy: -571.540 where: short stacking energy: -240.362 Base-Backbone interact. energy: 0.741 local terms energy: -245.842824 where: bonds (distance) C4'-P energy: -53.386 bonds (distance) P-C4' energy: -43.632 flat angles C4'-P-C4' energy: -47.611 flat angles P-C4'-P energy: -35.850 tors. eta vs tors. theta energy: -65.364 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -786.187251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.187251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.349688 (E_RNA) where: Base-Base interactions energy: -557.376 where: short stacking energy: -232.104 Base-Backbone interact. energy: 1.451 local terms energy: -231.424398 where: bonds (distance) C4'-P energy: -38.396 bonds (distance) P-C4' energy: -44.457 flat angles C4'-P-C4' energy: -54.936 flat angles P-C4'-P energy: -32.621 tors. eta vs tors. theta energy: -61.015 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -766.663267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.663267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.017978 (E_RNA) where: Base-Base interactions energy: -547.565 where: short stacking energy: -239.258 Base-Backbone interact. energy: -1.212 local terms energy: -218.240795 where: bonds (distance) C4'-P energy: -36.537 bonds (distance) P-C4' energy: -41.620 flat angles C4'-P-C4' energy: -47.858 flat angles P-C4'-P energy: -33.209 tors. eta vs tors. theta energy: -59.017 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -750.388401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.388401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.150362 (E_RNA) where: Base-Base interactions energy: -537.772 where: short stacking energy: -232.387 Base-Backbone interact. energy: 1.146 local terms energy: -214.524031 where: bonds (distance) C4'-P energy: -35.346 bonds (distance) P-C4' energy: -43.445 flat angles C4'-P-C4' energy: -51.238 flat angles P-C4'-P energy: -28.529 tors. eta vs tors. theta energy: -55.966 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -732.492290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.492290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.372397 (E_RNA) where: Base-Base interactions energy: -524.123 where: short stacking energy: -213.181 Base-Backbone interact. energy: 0.716 local terms energy: -211.965721 where: bonds (distance) C4'-P energy: -37.032 bonds (distance) P-C4' energy: -41.584 flat angles C4'-P-C4' energy: -49.881 flat angles P-C4'-P energy: -35.078 tors. eta vs tors. theta energy: -48.391 Dist. restrs. and SS energy: 2.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -699.104101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.104101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.274501 (E_RNA) where: Base-Base interactions energy: -493.856 where: short stacking energy: -195.914 Base-Backbone interact. energy: -0.906 local terms energy: -204.512734 where: bonds (distance) C4'-P energy: -39.270 bonds (distance) P-C4' energy: -35.873 flat angles C4'-P-C4' energy: -52.562 flat angles P-C4'-P energy: -29.751 tors. eta vs tors. theta energy: -47.057 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -657.466261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.466261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.471620 (E_RNA) where: Base-Base interactions energy: -462.638 where: short stacking energy: -198.292 Base-Backbone interact. energy: 0.720 local terms energy: -196.553375 where: bonds (distance) C4'-P energy: -41.614 bonds (distance) P-C4' energy: -38.546 flat angles C4'-P-C4' energy: -37.838 flat angles P-C4'-P energy: -32.451 tors. eta vs tors. theta energy: -46.104 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -898.071706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.071706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.377524 (E_RNA) where: Base-Base interactions energy: -623.983 where: short stacking energy: -260.632 Base-Backbone interact. energy: -1.929 local terms energy: -272.465805 where: bonds (distance) C4'-P energy: -47.553 bonds (distance) P-C4' energy: -57.808 flat angles C4'-P-C4' energy: -56.217 flat angles P-C4'-P energy: -40.948 tors. eta vs tors. theta energy: -69.940 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -882.979058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.979058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.887641 (E_RNA) where: Base-Base interactions energy: -618.242 where: short stacking energy: -251.242 Base-Backbone interact. energy: -1.428 local terms energy: -264.218064 where: bonds (distance) C4'-P energy: -51.751 bonds (distance) P-C4' energy: -49.446 flat angles C4'-P-C4' energy: -55.503 flat angles P-C4'-P energy: -36.584 tors. eta vs tors. theta energy: -70.935 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -867.921061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.921061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.491998 (E_RNA) where: Base-Base interactions energy: -613.958 where: short stacking energy: -257.444 Base-Backbone interact. energy: 0.080 local terms energy: -254.614016 where: bonds (distance) C4'-P energy: -46.207 bonds (distance) P-C4' energy: -50.900 flat angles C4'-P-C4' energy: -50.277 flat angles P-C4'-P energy: -30.722 tors. eta vs tors. theta energy: -76.508 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -817.079746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.079746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.371288 (E_RNA) where: Base-Base interactions energy: -585.688 where: short stacking energy: -236.468 Base-Backbone interact. energy: 1.593 local terms energy: -233.275566 where: bonds (distance) C4'-P energy: -40.774 bonds (distance) P-C4' energy: -49.706 flat angles C4'-P-C4' energy: -50.638 flat angles P-C4'-P energy: -32.426 tors. eta vs tors. theta energy: -59.732 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -773.767439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.767439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.223625 (E_RNA) where: Base-Base interactions energy: -561.159 where: short stacking energy: -233.086 Base-Backbone interact. energy: 2.736 local terms energy: -215.801151 where: bonds (distance) C4'-P energy: -36.928 bonds (distance) P-C4' energy: -43.596 flat angles C4'-P-C4' energy: -49.867 flat angles P-C4'-P energy: -30.809 tors. eta vs tors. theta energy: -54.602 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -795.579686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.579686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.981902 (E_RNA) where: Base-Base interactions energy: -566.245 where: short stacking energy: -242.181 Base-Backbone interact. energy: -1.044 local terms energy: -228.692507 where: bonds (distance) C4'-P energy: -49.385 bonds (distance) P-C4' energy: -44.131 flat angles C4'-P-C4' energy: -52.843 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -58.460 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -779.208349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.208349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.366897 (E_RNA) where: Base-Base interactions energy: -556.021 where: short stacking energy: -212.229 Base-Backbone interact. energy: 1.224 local terms energy: -224.570342 where: bonds (distance) C4'-P energy: -44.286 bonds (distance) P-C4' energy: -40.041 flat angles C4'-P-C4' energy: -47.775 flat angles P-C4'-P energy: -31.058 tors. eta vs tors. theta energy: -61.411 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -731.730403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.730403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.143303 (E_RNA) where: Base-Base interactions energy: -528.493 where: short stacking energy: -219.524 Base-Backbone interact. energy: 1.847 local terms energy: -205.496463 where: bonds (distance) C4'-P energy: -32.321 bonds (distance) P-C4' energy: -42.204 flat angles C4'-P-C4' energy: -48.003 flat angles P-C4'-P energy: -27.143 tors. eta vs tors. theta energy: -55.825 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -706.458216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.458216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.653615 (E_RNA) where: Base-Base interactions energy: -508.100 where: short stacking energy: -207.387 Base-Backbone interact. energy: -0.865 local terms energy: -197.688635 where: bonds (distance) C4'-P energy: -32.984 bonds (distance) P-C4' energy: -41.414 flat angles C4'-P-C4' energy: -44.796 flat angles P-C4'-P energy: -31.465 tors. eta vs tors. theta energy: -47.029 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -648.131091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.131091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.761588 (E_RNA) where: Base-Base interactions energy: -478.498 where: short stacking energy: -196.465 Base-Backbone interact. energy: 5.582 local terms energy: -175.845751 where: bonds (distance) C4'-P energy: -30.107 bonds (distance) P-C4' energy: -37.645 flat angles C4'-P-C4' energy: -43.992 flat angles P-C4'-P energy: -26.607 tors. eta vs tors. theta energy: -37.494 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -900.449749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.449749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.855898 (E_RNA) where: Base-Base interactions energy: -638.419 where: short stacking energy: -265.354 Base-Backbone interact. energy: 0.881 local terms energy: -263.317536 where: bonds (distance) C4'-P energy: -39.563 bonds (distance) P-C4' energy: -53.542 flat angles C4'-P-C4' energy: -58.626 flat angles P-C4'-P energy: -38.304 tors. eta vs tors. theta energy: -73.283 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -882.422340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.422340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.312662 (E_RNA) where: Base-Base interactions energy: -635.849 where: short stacking energy: -265.926 Base-Backbone interact. energy: 0.745 local terms energy: -248.208705 where: bonds (distance) C4'-P energy: -42.974 bonds (distance) P-C4' energy: -43.335 flat angles C4'-P-C4' energy: -58.204 flat angles P-C4'-P energy: -35.802 tors. eta vs tors. theta energy: -67.893 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -850.645595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.645595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.766525 (E_RNA) where: Base-Base interactions energy: -604.012 where: short stacking energy: -250.628 Base-Backbone interact. energy: -1.171 local terms energy: -246.583606 where: bonds (distance) C4'-P energy: -49.380 bonds (distance) P-C4' energy: -46.228 flat angles C4'-P-C4' energy: -52.300 flat angles P-C4'-P energy: -29.078 tors. eta vs tors. theta energy: -69.597 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -821.208721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.208721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.325748 (E_RNA) where: Base-Base interactions energy: -574.226 where: short stacking energy: -234.350 Base-Backbone interact. energy: 0.260 local terms energy: -248.360020 where: bonds (distance) C4'-P energy: -49.328 bonds (distance) P-C4' energy: -47.867 flat angles C4'-P-C4' energy: -51.419 flat angles P-C4'-P energy: -36.215 tors. eta vs tors. theta energy: -63.530 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -832.847452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.847452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.127329 (E_RNA) where: Base-Base interactions energy: -590.064 where: short stacking energy: -257.278 Base-Backbone interact. energy: 0.542 local terms energy: -243.605212 where: bonds (distance) C4'-P energy: -45.036 bonds (distance) P-C4' energy: -41.014 flat angles C4'-P-C4' energy: -56.067 flat angles P-C4'-P energy: -36.391 tors. eta vs tors. theta energy: -65.097 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -747.378401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.378401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.985326 (E_RNA) where: Base-Base interactions energy: -542.240 where: short stacking energy: -217.432 Base-Backbone interact. energy: 1.856 local terms energy: -207.601440 where: bonds (distance) C4'-P energy: -32.920 bonds (distance) P-C4' energy: -39.986 flat angles C4'-P-C4' energy: -45.927 flat angles P-C4'-P energy: -37.558 tors. eta vs tors. theta energy: -51.211 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -764.287126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.287126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.537573 (E_RNA) where: Base-Base interactions energy: -551.886 where: short stacking energy: -220.178 Base-Backbone interact. energy: -1.363 local terms energy: -212.289358 where: bonds (distance) C4'-P energy: -38.371 bonds (distance) P-C4' energy: -34.967 flat angles C4'-P-C4' energy: -55.867 flat angles P-C4'-P energy: -25.966 tors. eta vs tors. theta energy: -57.118 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -723.008747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.008747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.707778 (E_RNA) where: Base-Base interactions energy: -526.821 where: short stacking energy: -212.006 Base-Backbone interact. energy: -0.376 local terms energy: -196.510718 where: bonds (distance) C4'-P energy: -33.435 bonds (distance) P-C4' energy: -34.449 flat angles C4'-P-C4' energy: -52.811 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -52.920 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -718.626690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.626690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.027392 (E_RNA) where: Base-Base interactions energy: -513.396 where: short stacking energy: -213.660 Base-Backbone interact. energy: -1.165 local terms energy: -204.466399 where: bonds (distance) C4'-P energy: -38.972 bonds (distance) P-C4' energy: -45.707 flat angles C4'-P-C4' energy: -38.716 flat angles P-C4'-P energy: -28.582 tors. eta vs tors. theta energy: -52.490 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -674.810520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.810520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.352818 (E_RNA) where: Base-Base interactions energy: -483.287 where: short stacking energy: -192.028 Base-Backbone interact. energy: 1.496 local terms energy: -193.561997 where: bonds (distance) C4'-P energy: -33.195 bonds (distance) P-C4' energy: -37.731 flat angles C4'-P-C4' energy: -38.646 flat angles P-C4'-P energy: -34.285 tors. eta vs tors. theta energy: -49.705 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -891.618356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.618356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.530338 (E_RNA) where: Base-Base interactions energy: -629.152 where: short stacking energy: -267.580 Base-Backbone interact. energy: -0.752 local terms energy: -262.625779 where: bonds (distance) C4'-P energy: -53.246 bonds (distance) P-C4' energy: -55.224 flat angles C4'-P-C4' energy: -51.694 flat angles P-C4'-P energy: -35.933 tors. eta vs tors. theta energy: -66.530 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -881.579573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.579573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.308753 (E_RNA) where: Base-Base interactions energy: -607.561 where: short stacking energy: -246.141 Base-Backbone interact. energy: 0.072 local terms energy: -274.820301 where: bonds (distance) C4'-P energy: -53.397 bonds (distance) P-C4' energy: -51.748 flat angles C4'-P-C4' energy: -53.689 flat angles P-C4'-P energy: -42.355 tors. eta vs tors. theta energy: -73.632 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -836.535577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.535577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.681546 (E_RNA) where: Base-Base interactions energy: -604.781 where: short stacking energy: -253.934 Base-Backbone interact. energy: -0.194 local terms energy: -231.707100 where: bonds (distance) C4'-P energy: -35.805 bonds (distance) P-C4' energy: -43.499 flat angles C4'-P-C4' energy: -42.878 flat angles P-C4'-P energy: -37.646 tors. eta vs tors. theta energy: -71.880 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -832.404195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.404195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.966659 (E_RNA) where: Base-Base interactions energy: -601.268 where: short stacking energy: -254.249 Base-Backbone interact. energy: -0.433 local terms energy: -233.265485 where: bonds (distance) C4'-P energy: -31.923 bonds (distance) P-C4' energy: -43.291 flat angles C4'-P-C4' energy: -54.149 flat angles P-C4'-P energy: -37.994 tors. eta vs tors. theta energy: -65.908 Dist. restrs. and SS energy: 2.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -828.103848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.103848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.147546 (E_RNA) where: Base-Base interactions energy: -586.777 where: short stacking energy: -247.849 Base-Backbone interact. energy: -0.327 local terms energy: -242.043501 where: bonds (distance) C4'-P energy: -41.451 bonds (distance) P-C4' energy: -41.667 flat angles C4'-P-C4' energy: -53.335 flat angles P-C4'-P energy: -42.073 tors. eta vs tors. theta energy: -63.517 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -760.050952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.050952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.672800 (E_RNA) where: Base-Base interactions energy: -550.439 where: short stacking energy: -223.163 Base-Backbone interact. energy: -0.801 local terms energy: -209.432517 where: bonds (distance) C4'-P energy: -38.405 bonds (distance) P-C4' energy: -40.686 flat angles C4'-P-C4' energy: -49.364 flat angles P-C4'-P energy: -26.338 tors. eta vs tors. theta energy: -54.640 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -719.478191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.478191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.057189 (E_RNA) where: Base-Base interactions energy: -502.165 where: short stacking energy: -205.994 Base-Backbone interact. energy: -0.414 local terms energy: -217.477454 where: bonds (distance) C4'-P energy: -44.447 bonds (distance) P-C4' energy: -38.911 flat angles C4'-P-C4' energy: -41.365 flat angles P-C4'-P energy: -36.730 tors. eta vs tors. theta energy: -56.024 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -731.745119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.745119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.793919 (E_RNA) where: Base-Base interactions energy: -523.032 where: short stacking energy: -225.798 Base-Backbone interact. energy: -1.131 local terms energy: -208.630338 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -47.206 flat angles C4'-P-C4' energy: -45.054 flat angles P-C4'-P energy: -32.713 tors. eta vs tors. theta energy: -55.836 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -675.460472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.460472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.990808 (E_RNA) where: Base-Base interactions energy: -480.508 where: short stacking energy: -200.520 Base-Backbone interact. energy: 0.215 local terms energy: -198.697953 where: bonds (distance) C4'-P energy: -35.326 bonds (distance) P-C4' energy: -45.464 flat angles C4'-P-C4' energy: -41.403 flat angles P-C4'-P energy: -32.554 tors. eta vs tors. theta energy: -43.950 Dist. restrs. and SS energy: 3.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -666.155506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.155506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.923435 (E_RNA) where: Base-Base interactions energy: -471.001 where: short stacking energy: -185.685 Base-Backbone interact. energy: 1.991 local terms energy: -197.913256 where: bonds (distance) C4'-P energy: -40.258 bonds (distance) P-C4' energy: -41.843 flat angles C4'-P-C4' energy: -40.427 flat angles P-C4'-P energy: -30.300 tors. eta vs tors. theta energy: -45.086 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. 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: -884.021741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.021741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.984066 (E_RNA) where: Base-Base interactions energy: -615.126 where: short stacking energy: -257.523 Base-Backbone interact. energy: 2.474 local terms energy: -273.332179 where: bonds (distance) C4'-P energy: -51.876 bonds (distance) P-C4' energy: -52.513 flat angles C4'-P-C4' energy: -59.980 flat angles P-C4'-P energy: -38.284 tors. eta vs tors. theta energy: -70.678 Dist. restrs. and SS energy: 1.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -871.899437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.899437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.079072 (E_RNA) where: Base-Base interactions energy: -625.576 where: short stacking energy: -262.207 Base-Backbone interact. energy: 0.005 local terms energy: -247.508276 where: bonds (distance) C4'-P energy: -47.149 bonds (distance) P-C4' energy: -50.589 flat angles C4'-P-C4' energy: -51.731 flat angles P-C4'-P energy: -37.320 tors. eta vs tors. theta energy: -60.719 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -824.723409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.723409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.262687 (E_RNA) where: Base-Base interactions energy: -575.256 where: short stacking energy: -239.250 Base-Backbone interact. energy: 0.108 local terms energy: -250.114853 where: bonds (distance) C4'-P energy: -48.955 bonds (distance) P-C4' energy: -49.029 flat angles C4'-P-C4' energy: -57.407 flat angles P-C4'-P energy: -36.688 tors. eta vs tors. theta energy: -58.037 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -849.823589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.823589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.724701 (E_RNA) where: Base-Base interactions energy: -583.186 where: short stacking energy: -250.523 Base-Backbone interact. energy: -0.098 local terms energy: -268.440675 where: bonds (distance) C4'-P energy: -47.263 bonds (distance) P-C4' energy: -51.655 flat angles C4'-P-C4' energy: -57.424 flat angles P-C4'-P energy: -34.300 tors. eta vs tors. theta energy: -77.799 Dist. restrs. and SS energy: 1.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -815.512412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.512412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.197398 (E_RNA) where: Base-Base interactions energy: -575.177 where: short stacking energy: -224.962 Base-Backbone interact. energy: -1.150 local terms energy: -239.869968 where: bonds (distance) C4'-P energy: -39.566 bonds (distance) P-C4' energy: -45.911 flat angles C4'-P-C4' energy: -57.557 flat angles P-C4'-P energy: -41.374 tors. eta vs tors. theta energy: -55.462 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -789.655330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.655330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.623033 (E_RNA) where: Base-Base interactions energy: -564.753 where: short stacking energy: -230.838 Base-Backbone interact. energy: -1.538 local terms energy: -224.331512 where: bonds (distance) C4'-P energy: -38.825 bonds (distance) P-C4' energy: -46.721 flat angles C4'-P-C4' energy: -49.064 flat angles P-C4'-P energy: -31.677 tors. eta vs tors. theta energy: -58.045 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -750.343857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.343857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.765063 (E_RNA) where: Base-Base interactions energy: -521.825 where: short stacking energy: -215.217 Base-Backbone interact. energy: -1.566 local terms energy: -227.373519 where: bonds (distance) C4'-P energy: -47.465 bonds (distance) P-C4' energy: -40.702 flat angles C4'-P-C4' energy: -47.345 flat angles P-C4'-P energy: -38.425 tors. eta vs tors. theta energy: -53.436 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -730.414302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.414302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.262009 (E_RNA) where: Base-Base interactions energy: -504.636 where: short stacking energy: -211.006 Base-Backbone interact. energy: -0.838 local terms energy: -225.787765 where: bonds (distance) C4'-P energy: -40.059 bonds (distance) P-C4' energy: -46.706 flat angles C4'-P-C4' energy: -51.424 flat angles P-C4'-P energy: -25.615 tors. eta vs tors. theta energy: -61.984 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -688.924903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.924903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.863372 (E_RNA) where: Base-Base interactions energy: -503.999 where: short stacking energy: -212.311 Base-Backbone interact. energy: -0.327 local terms energy: -185.537161 where: bonds (distance) C4'-P energy: -43.273 bonds (distance) P-C4' energy: -30.755 flat angles C4'-P-C4' energy: -39.089 flat angles P-C4'-P energy: -27.641 tors. eta vs tors. theta energy: -44.778 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -668.039794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.039794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.415041 (E_RNA) where: Base-Base interactions energy: -486.894 where: short stacking energy: -200.835 Base-Backbone interact. energy: -1.408 local terms energy: -180.112757 where: bonds (distance) C4'-P energy: -36.661 bonds (distance) P-C4' energy: -41.245 flat angles C4'-P-C4' energy: -35.863 flat angles P-C4'-P energy: -17.911 tors. eta vs tors. theta energy: -48.433 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -893.672285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.672285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.435040 (E_RNA) where: Base-Base interactions energy: -626.025 where: short stacking energy: -258.807 Base-Backbone interact. energy: 2.915 local terms energy: -271.325475 where: bonds (distance) C4'-P energy: -53.717 bonds (distance) P-C4' energy: -48.872 flat angles C4'-P-C4' energy: -57.473 flat angles P-C4'-P energy: -43.829 tors. eta vs tors. theta energy: -67.435 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -872.675940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.675940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.122414 (E_RNA) where: Base-Base interactions energy: -629.740 where: short stacking energy: -271.719 Base-Backbone interact. energy: 0.151 local terms energy: -243.533532 where: bonds (distance) C4'-P energy: -43.287 bonds (distance) P-C4' energy: -49.069 flat angles C4'-P-C4' energy: -50.960 flat angles P-C4'-P energy: -32.943 tors. eta vs tors. theta energy: -67.274 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -845.297551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.297551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.040582 (E_RNA) where: Base-Base interactions energy: -601.404 where: short stacking energy: -252.891 Base-Backbone interact. energy: -0.513 local terms energy: -244.123404 where: bonds (distance) C4'-P energy: -37.485 bonds (distance) P-C4' energy: -47.648 flat angles C4'-P-C4' energy: -56.145 flat angles P-C4'-P energy: -34.088 tors. eta vs tors. theta energy: -68.757 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -811.132519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.132519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.187824 (E_RNA) where: Base-Base interactions energy: -573.367 where: short stacking energy: -242.434 Base-Backbone interact. energy: -1.785 local terms energy: -237.036177 where: bonds (distance) C4'-P energy: -42.904 bonds (distance) P-C4' energy: -44.043 flat angles C4'-P-C4' energy: -54.673 flat angles P-C4'-P energy: -34.600 tors. eta vs tors. theta energy: -60.816 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -810.808581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.808581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.206652 (E_RNA) where: Base-Base interactions energy: -563.309 where: short stacking energy: -218.861 Base-Backbone interact. energy: -1.732 local terms energy: -246.165324 where: bonds (distance) C4'-P energy: -42.862 bonds (distance) P-C4' energy: -49.044 flat angles C4'-P-C4' energy: -55.954 flat angles P-C4'-P energy: -44.260 tors. eta vs tors. theta energy: -54.045 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -787.762860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.762860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.338370 (E_RNA) where: Base-Base interactions energy: -554.067 where: short stacking energy: -243.218 Base-Backbone interact. energy: -0.245 local terms energy: -234.025861 where: bonds (distance) C4'-P energy: -45.120 bonds (distance) P-C4' energy: -46.535 flat angles C4'-P-C4' energy: -46.902 flat angles P-C4'-P energy: -29.912 tors. eta vs tors. theta energy: -65.558 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -756.180421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.180421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.429611 (E_RNA) where: Base-Base interactions energy: -525.142 where: short stacking energy: -205.164 Base-Backbone interact. energy: -0.125 local terms energy: -231.162018 where: bonds (distance) C4'-P energy: -49.358 bonds (distance) P-C4' energy: -48.183 flat angles C4'-P-C4' energy: -50.513 flat angles P-C4'-P energy: -27.537 tors. eta vs tors. theta energy: -55.572 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -692.599544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.599544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.252118 (E_RNA) where: Base-Base interactions energy: -501.949 where: short stacking energy: -198.329 Base-Backbone interact. energy: -2.394 local terms energy: -189.908846 where: bonds (distance) C4'-P energy: -38.067 bonds (distance) P-C4' energy: -43.425 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -25.121 tors. eta vs tors. theta energy: -51.176 Dist. restrs. and SS energy: 1.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -717.509726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.509726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.328863 (E_RNA) where: Base-Base interactions energy: -499.551 where: short stacking energy: -197.318 Base-Backbone interact. energy: -0.786 local terms energy: -218.992017 where: bonds (distance) C4'-P energy: -39.902 bonds (distance) P-C4' energy: -38.322 flat angles C4'-P-C4' energy: -49.691 flat angles P-C4'-P energy: -30.461 tors. eta vs tors. theta energy: -60.615 Dist. restrs. and SS energy: 1.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -685.866603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.866603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.610823 (E_RNA) where: Base-Base interactions energy: -506.382 where: short stacking energy: -203.053 Base-Backbone interact. energy: 0.368 local terms energy: -181.596469 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -40.472 flat angles C4'-P-C4' energy: -34.720 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -54.555 Dist. restrs. and SS energy: 1.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -887.986287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.986287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.204357 (E_RNA) where: Base-Base interactions energy: -622.770 where: short stacking energy: -262.261 Base-Backbone interact. energy: -0.986 local terms energy: -264.448169 where: bonds (distance) C4'-P energy: -46.060 bonds (distance) P-C4' energy: -44.076 flat angles C4'-P-C4' energy: -60.118 flat angles P-C4'-P energy: -40.030 tors. eta vs tors. theta energy: -74.164 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -868.647901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.647901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.962578 (E_RNA) where: Base-Base interactions energy: -625.532 where: short stacking energy: -239.286 Base-Backbone interact. energy: 0.034 local terms energy: -243.464970 where: bonds (distance) C4'-P energy: -47.638 bonds (distance) P-C4' energy: -44.919 flat angles C4'-P-C4' energy: -52.407 flat angles P-C4'-P energy: -39.662 tors. eta vs tors. theta energy: -58.839 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -828.066785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.066785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.455029 (E_RNA) where: Base-Base interactions energy: -595.464 where: short stacking energy: -243.357 Base-Backbone interact. energy: -0.380 local terms energy: -233.611170 where: bonds (distance) C4'-P energy: -45.467 bonds (distance) P-C4' energy: -43.246 flat angles C4'-P-C4' energy: -57.018 flat angles P-C4'-P energy: -32.877 tors. eta vs tors. theta energy: -55.003 Dist. restrs. and SS energy: 1.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -801.318229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.318229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.061880 (E_RNA) where: Base-Base interactions energy: -570.488 where: short stacking energy: -239.201 Base-Backbone interact. energy: -1.279 local terms energy: -231.294698 where: bonds (distance) C4'-P energy: -42.348 bonds (distance) P-C4' energy: -36.981 flat angles C4'-P-C4' energy: -53.575 flat angles P-C4'-P energy: -39.137 tors. eta vs tors. theta energy: -59.253 Dist. restrs. and SS energy: 1.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -813.912466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.912466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.744824 (E_RNA) where: Base-Base interactions energy: -584.754 where: short stacking energy: -248.674 Base-Backbone interact. energy: 2.172 local terms energy: -232.163104 where: bonds (distance) C4'-P energy: -39.925 bonds (distance) P-C4' energy: -44.595 flat angles C4'-P-C4' energy: -55.533 flat angles P-C4'-P energy: -28.574 tors. eta vs tors. theta energy: -63.536 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -796.610392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.610392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.330504 (E_RNA) where: Base-Base interactions energy: -569.754 where: short stacking energy: -231.544 Base-Backbone interact. energy: -1.453 local terms energy: -226.123219 where: bonds (distance) C4'-P energy: -39.351 bonds (distance) P-C4' energy: -41.126 flat angles C4'-P-C4' energy: -52.178 flat angles P-C4'-P energy: -34.154 tors. eta vs tors. theta energy: -59.314 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -725.533853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.533853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.917388 (E_RNA) where: Base-Base interactions energy: -516.169 where: short stacking energy: -207.794 Base-Backbone interact. energy: -0.581 local terms energy: -209.167658 where: bonds (distance) C4'-P energy: -40.654 bonds (distance) P-C4' energy: -37.551 flat angles C4'-P-C4' energy: -47.655 flat angles P-C4'-P energy: -35.093 tors. eta vs tors. theta energy: -48.215 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -708.532720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.532720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.311104 (E_RNA) where: Base-Base interactions energy: -508.331 where: short stacking energy: -209.420 Base-Backbone interact. energy: 0.416 local terms energy: -201.395571 where: bonds (distance) C4'-P energy: -43.213 bonds (distance) P-C4' energy: -40.418 flat angles C4'-P-C4' energy: -44.957 flat angles P-C4'-P energy: -29.134 tors. eta vs tors. theta energy: -43.674 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -707.185167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.185167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.687907 (E_RNA) where: Base-Base interactions energy: -503.299 where: short stacking energy: -198.250 Base-Backbone interact. energy: 0.857 local terms energy: -205.246760 where: bonds (distance) C4'-P energy: -41.877 bonds (distance) P-C4' energy: -40.607 flat angles C4'-P-C4' energy: -45.336 flat angles P-C4'-P energy: -27.484 tors. eta vs tors. theta energy: -49.943 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -680.762002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.762002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.324610 (E_RNA) where: Base-Base interactions energy: -490.970 where: short stacking energy: -203.637 Base-Backbone interact. energy: 3.818 local terms energy: -194.172428 where: bonds (distance) C4'-P energy: -29.325 bonds (distance) P-C4' energy: -45.213 flat angles C4'-P-C4' energy: -42.747 flat angles P-C4'-P energy: -28.933 tors. eta vs tors. theta energy: -47.955 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -910.140693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.140693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.141372 (E_RNA) where: Base-Base interactions energy: -635.875 where: short stacking energy: -262.307 Base-Backbone interact. energy: -0.547 local terms energy: -274.719815 where: bonds (distance) C4'-P energy: -47.131 bonds (distance) P-C4' energy: -52.192 flat angles C4'-P-C4' energy: -58.444 flat angles P-C4'-P energy: -43.668 tors. eta vs tors. theta energy: -73.285 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -895.023208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.023208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.449430 (E_RNA) where: Base-Base interactions energy: -637.732 where: short stacking energy: -254.234 Base-Backbone interact. energy: -0.641 local terms energy: -258.077147 where: bonds (distance) C4'-P energy: -49.586 bonds (distance) P-C4' energy: -46.960 flat angles C4'-P-C4' energy: -58.234 flat angles P-C4'-P energy: -39.714 tors. eta vs tors. theta energy: -63.583 Dist. restrs. and SS energy: 1.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -835.908061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.908061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.095955 (E_RNA) where: Base-Base interactions energy: -585.819 where: short stacking energy: -251.357 Base-Backbone interact. energy: -0.398 local terms energy: -250.879470 where: bonds (distance) C4'-P energy: -48.376 bonds (distance) P-C4' energy: -43.568 flat angles C4'-P-C4' energy: -50.121 flat angles P-C4'-P energy: -39.782 tors. eta vs tors. theta energy: -69.032 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -836.991971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.991971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.137614 (E_RNA) where: Base-Base interactions energy: -595.705 where: short stacking energy: -245.336 Base-Backbone interact. energy: -0.336 local terms energy: -242.096960 where: bonds (distance) C4'-P energy: -48.177 bonds (distance) P-C4' energy: -46.257 flat angles C4'-P-C4' energy: -47.959 flat angles P-C4'-P energy: -29.344 tors. eta vs tors. theta energy: -70.361 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -816.584283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.584283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.913105 (E_RNA) where: Base-Base interactions energy: -589.135 where: short stacking energy: -249.272 Base-Backbone interact. energy: -0.344 local terms energy: -228.434450 where: bonds (distance) C4'-P energy: -42.232 bonds (distance) P-C4' energy: -43.058 flat angles C4'-P-C4' energy: -52.392 flat angles P-C4'-P energy: -29.445 tors. eta vs tors. theta energy: -61.308 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -768.225857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.225857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.641832 (E_RNA) where: Base-Base interactions energy: -551.724 where: short stacking energy: -209.385 Base-Backbone interact. energy: -1.079 local terms energy: -215.838890 where: bonds (distance) C4'-P energy: -42.918 bonds (distance) P-C4' energy: -33.823 flat angles C4'-P-C4' energy: -51.628 flat angles P-C4'-P energy: -33.603 tors. eta vs tors. theta energy: -53.867 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -691.739770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.739770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.600523 (E_RNA) where: Base-Base interactions energy: -486.981 where: short stacking energy: -198.643 Base-Backbone interact. energy: 1.685 local terms energy: -207.304508 where: bonds (distance) C4'-P energy: -48.089 bonds (distance) P-C4' energy: -42.760 flat angles C4'-P-C4' energy: -44.841 flat angles P-C4'-P energy: -34.251 tors. eta vs tors. theta energy: -37.364 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -719.571789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.571789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.187023 (E_RNA) where: Base-Base interactions energy: -512.484 where: short stacking energy: -212.116 Base-Backbone interact. energy: 3.755 local terms energy: -211.458051 where: bonds (distance) C4'-P energy: -34.161 bonds (distance) P-C4' energy: -41.439 flat angles C4'-P-C4' energy: -45.214 flat angles P-C4'-P energy: -33.850 tors. eta vs tors. theta energy: -56.794 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -701.966932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.966932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.286378 (E_RNA) where: Base-Base interactions energy: -495.294 where: short stacking energy: -200.591 Base-Backbone interact. energy: -0.551 local terms energy: -206.441199 where: bonds (distance) C4'-P energy: -32.322 bonds (distance) P-C4' energy: -38.620 flat angles C4'-P-C4' energy: -46.726 flat angles P-C4'-P energy: -37.115 tors. eta vs tors. theta energy: -51.658 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -708.560263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.560263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.416405 (E_RNA) where: Base-Base interactions energy: -500.630 where: short stacking energy: -199.831 Base-Backbone interact. energy: -0.678 local terms energy: -208.107722 where: bonds (distance) C4'-P energy: -32.724 bonds (distance) P-C4' energy: -40.766 flat angles C4'-P-C4' energy: -49.390 flat angles P-C4'-P energy: -33.698 tors. eta vs tors. theta energy: -51.529 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -900.856264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.856264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.990805 (E_RNA) where: Base-Base interactions energy: -632.520 where: short stacking energy: -257.782 Base-Backbone interact. energy: -0.214 local terms energy: -268.256692 where: bonds (distance) C4'-P energy: -52.313 bonds (distance) P-C4' energy: -47.967 flat angles C4'-P-C4' energy: -55.629 flat angles P-C4'-P energy: -33.770 tors. eta vs tors. theta energy: -78.578 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -865.309149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.309149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.898085 (E_RNA) where: Base-Base interactions energy: -613.593 where: short stacking energy: -255.891 Base-Backbone interact. energy: -3.424 local terms energy: -248.880416 where: bonds (distance) C4'-P energy: -43.108 bonds (distance) P-C4' energy: -51.494 flat angles C4'-P-C4' energy: -48.639 flat angles P-C4'-P energy: -35.752 tors. eta vs tors. theta energy: -69.887 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -825.821722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.821722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.168910 (E_RNA) where: Base-Base interactions energy: -576.516 where: short stacking energy: -242.500 Base-Backbone interact. energy: -0.981 local terms energy: -248.671405 where: bonds (distance) C4'-P energy: -44.508 bonds (distance) P-C4' energy: -54.547 flat angles C4'-P-C4' energy: -49.679 flat angles P-C4'-P energy: -37.285 tors. eta vs tors. theta energy: -62.652 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -854.816034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.816034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.656415 (E_RNA) where: Base-Base interactions energy: -613.201 where: short stacking energy: -256.615 Base-Backbone interact. energy: -0.930 local terms energy: -241.525395 where: bonds (distance) C4'-P energy: -45.730 bonds (distance) P-C4' energy: -34.554 flat angles C4'-P-C4' energy: -46.071 flat angles P-C4'-P energy: -41.298 tors. eta vs tors. theta energy: -73.873 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -786.191873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.191873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.366547 (E_RNA) where: Base-Base interactions energy: -560.340 where: short stacking energy: -221.728 Base-Backbone interact. energy: -1.677 local terms energy: -224.349260 where: bonds (distance) C4'-P energy: -45.286 bonds (distance) P-C4' energy: -47.751 flat angles C4'-P-C4' energy: -44.875 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -64.343 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -745.713038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.713038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.539453 (E_RNA) where: Base-Base interactions energy: -532.712 where: short stacking energy: -221.550 Base-Backbone interact. energy: -0.483 local terms energy: -213.344307 where: bonds (distance) C4'-P energy: -36.884 bonds (distance) P-C4' energy: -49.655 flat angles C4'-P-C4' energy: -49.697 flat angles P-C4'-P energy: -25.214 tors. eta vs tors. theta energy: -51.894 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -757.411167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.411167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.826313 (E_RNA) where: Base-Base interactions energy: -534.541 where: short stacking energy: -222.560 Base-Backbone interact. energy: -1.799 local terms energy: -221.485948 where: bonds (distance) C4'-P energy: -41.457 bonds (distance) P-C4' energy: -36.934 flat angles C4'-P-C4' energy: -42.314 flat angles P-C4'-P energy: -35.929 tors. eta vs tors. theta energy: -64.852 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -696.716415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.716415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.919020 (E_RNA) where: Base-Base interactions energy: -494.276 where: short stacking energy: -199.898 Base-Backbone interact. energy: -1.477 local terms energy: -201.165400 where: bonds (distance) C4'-P energy: -38.588 bonds (distance) P-C4' energy: -37.710 flat angles C4'-P-C4' energy: -46.075 flat angles P-C4'-P energy: -36.402 tors. eta vs tors. theta energy: -42.389 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -714.667022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.667022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.130571 (E_RNA) where: Base-Base interactions energy: -514.771 where: short stacking energy: -202.015 Base-Backbone interact. energy: -1.062 local terms energy: -199.296652 where: bonds (distance) C4'-P energy: -41.987 bonds (distance) P-C4' energy: -31.560 flat angles C4'-P-C4' energy: -39.123 flat angles P-C4'-P energy: -36.826 tors. eta vs tors. theta energy: -49.800 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -696.684531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.684531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.330849 (E_RNA) where: Base-Base interactions energy: -494.129 where: short stacking energy: -197.332 Base-Backbone interact. energy: 1.886 local terms energy: -205.087448 where: bonds (distance) C4'-P energy: -45.328 bonds (distance) P-C4' energy: -40.752 flat angles C4'-P-C4' energy: -38.732 flat angles P-C4'-P energy: -29.953 tors. eta vs tors. theta energy: -50.323 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -896.670705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.670705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.971719 (E_RNA) where: Base-Base interactions energy: -630.612 where: short stacking energy: -259.065 Base-Backbone interact. energy: -1.659 local terms energy: -264.700691 where: bonds (distance) C4'-P energy: -47.282 bonds (distance) P-C4' energy: -49.330 flat angles C4'-P-C4' energy: -59.471 flat angles P-C4'-P energy: -40.551 tors. eta vs tors. theta energy: -68.066 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -838.086703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.086703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.230792 (E_RNA) where: Base-Base interactions energy: -596.691 where: short stacking energy: -251.984 Base-Backbone interact. energy: -0.950 local terms energy: -240.589780 where: bonds (distance) C4'-P energy: -50.964 bonds (distance) P-C4' energy: -41.930 flat angles C4'-P-C4' energy: -51.134 flat angles P-C4'-P energy: -29.836 tors. eta vs tors. theta energy: -66.725 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -859.522079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.522079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.952052 (E_RNA) where: Base-Base interactions energy: -610.886 where: short stacking energy: -260.527 Base-Backbone interact. energy: 0.310 local terms energy: -249.375367 where: bonds (distance) C4'-P energy: -49.754 bonds (distance) P-C4' energy: -44.562 flat angles C4'-P-C4' energy: -54.628 flat angles P-C4'-P energy: -35.822 tors. eta vs tors. theta energy: -64.609 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -864.010320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.010320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.270370 (E_RNA) where: Base-Base interactions energy: -600.391 where: short stacking energy: -258.384 Base-Backbone interact. energy: -1.971 local terms energy: -262.908641 where: bonds (distance) C4'-P energy: -48.123 bonds (distance) P-C4' energy: -49.623 flat angles C4'-P-C4' energy: -53.584 flat angles P-C4'-P energy: -38.998 tors. eta vs tors. theta energy: -72.581 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -793.055224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.055224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.584580 (E_RNA) where: Base-Base interactions energy: -575.827 where: short stacking energy: -250.058 Base-Backbone interact. energy: 0.726 local terms energy: -218.482752 where: bonds (distance) C4'-P energy: -40.636 bonds (distance) P-C4' energy: -34.487 flat angles C4'-P-C4' energy: -47.055 flat angles P-C4'-P energy: -33.179 tors. eta vs tors. theta energy: -63.126 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -757.187320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.187320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.589040 (E_RNA) where: Base-Base interactions energy: -544.849 where: short stacking energy: -231.761 Base-Backbone interact. energy: -0.386 local terms energy: -214.354200 where: bonds (distance) C4'-P energy: -29.851 bonds (distance) P-C4' energy: -48.879 flat angles C4'-P-C4' energy: -51.656 flat angles P-C4'-P energy: -26.153 tors. eta vs tors. theta energy: -57.815 Dist. restrs. and SS energy: 2.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -759.498817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.498817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.768099 (E_RNA) where: Base-Base interactions energy: -550.448 where: short stacking energy: -226.433 Base-Backbone interact. energy: -1.162 local terms energy: -209.158680 where: bonds (distance) C4'-P energy: -38.680 bonds (distance) P-C4' energy: -42.393 flat angles C4'-P-C4' energy: -45.045 flat angles P-C4'-P energy: -26.912 tors. eta vs tors. theta energy: -56.129 Dist. restrs. and SS energy: 1.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -712.352308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.352308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.093908 (E_RNA) where: Base-Base interactions energy: -500.748 where: short stacking energy: -188.571 Base-Backbone interact. energy: 1.683 local terms energy: -215.028645 where: bonds (distance) C4'-P energy: -40.270 bonds (distance) P-C4' energy: -44.846 flat angles C4'-P-C4' energy: -45.907 flat angles P-C4'-P energy: -31.002 tors. eta vs tors. theta energy: -53.003 Dist. restrs. and SS energy: 1.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -735.813666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.813666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.241488 (E_RNA) where: Base-Base interactions energy: -524.560 where: short stacking energy: -210.717 Base-Backbone interact. energy: -0.684 local terms energy: -210.997686 where: bonds (distance) C4'-P energy: -39.296 bonds (distance) P-C4' energy: -39.735 flat angles C4'-P-C4' energy: -47.739 flat angles P-C4'-P energy: -26.705 tors. eta vs tors. theta energy: -57.523 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -683.758797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.758797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.008280 (E_RNA) where: Base-Base interactions energy: -485.825 where: short stacking energy: -189.509 Base-Backbone interact. energy: 1.481 local terms energy: -199.663811 where: bonds (distance) C4'-P energy: -34.764 bonds (distance) P-C4' energy: -46.883 flat angles C4'-P-C4' energy: -48.505 flat angles P-C4'-P energy: -28.623 tors. eta vs tors. theta energy: -40.889 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -877.472354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.472354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.932768 (E_RNA) where: Base-Base interactions energy: -629.908 where: short stacking energy: -253.670 Base-Backbone interact. energy: 0.468 local terms energy: -248.492153 where: bonds (distance) C4'-P energy: -48.031 bonds (distance) P-C4' energy: -53.592 flat angles C4'-P-C4' energy: -55.006 flat angles P-C4'-P energy: -30.117 tors. eta vs tors. theta energy: -61.746 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -886.963895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.963895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.489898 (E_RNA) where: Base-Base interactions energy: -639.213 where: short stacking energy: -260.811 Base-Backbone interact. energy: -0.852 local terms energy: -247.424790 where: bonds (distance) C4'-P energy: -49.182 bonds (distance) P-C4' energy: -47.706 flat angles C4'-P-C4' energy: -50.262 flat angles P-C4'-P energy: -31.449 tors. eta vs tors. theta energy: -68.825 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -849.652919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.652919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.441048 (E_RNA) where: Base-Base interactions energy: -603.055 where: short stacking energy: -243.273 Base-Backbone interact. energy: -0.256 local terms energy: -247.130665 where: bonds (distance) C4'-P energy: -44.859 bonds (distance) P-C4' energy: -49.304 flat angles C4'-P-C4' energy: -56.034 flat angles P-C4'-P energy: -33.585 tors. eta vs tors. theta energy: -63.349 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -836.829267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.829267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.981994 (E_RNA) where: Base-Base interactions energy: -594.944 where: short stacking energy: -244.263 Base-Backbone interact. energy: -0.223 local terms energy: -242.815244 where: bonds (distance) C4'-P energy: -48.477 bonds (distance) P-C4' energy: -50.570 flat angles C4'-P-C4' energy: -49.050 flat angles P-C4'-P energy: -32.103 tors. eta vs tors. theta energy: -62.616 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -808.010341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.010341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.599917 (E_RNA) where: Base-Base interactions energy: -579.150 where: short stacking energy: -241.949 Base-Backbone interact. energy: -0.428 local terms energy: -229.021949 where: bonds (distance) C4'-P energy: -37.382 bonds (distance) P-C4' energy: -40.241 flat angles C4'-P-C4' energy: -49.410 flat angles P-C4'-P energy: -36.968 tors. eta vs tors. theta energy: -65.021 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -754.754717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.754717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.413055 (E_RNA) where: Base-Base interactions energy: -534.962 where: short stacking energy: -222.736 Base-Backbone interact. energy: -1.079 local terms energy: -219.371922 where: bonds (distance) C4'-P energy: -36.734 bonds (distance) P-C4' energy: -44.397 flat angles C4'-P-C4' energy: -52.474 flat angles P-C4'-P energy: -35.007 tors. eta vs tors. theta energy: -50.760 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -711.559600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.559600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.826377 (E_RNA) where: Base-Base interactions energy: -512.897 where: short stacking energy: -200.561 Base-Backbone interact. energy: 0.567 local terms energy: -199.496726 where: bonds (distance) C4'-P energy: -35.070 bonds (distance) P-C4' energy: -44.101 flat angles C4'-P-C4' energy: -37.871 flat angles P-C4'-P energy: -27.900 tors. eta vs tors. theta energy: -54.554 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -714.162716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.162716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.767908 (E_RNA) where: Base-Base interactions energy: -511.929 where: short stacking energy: -212.550 Base-Backbone interact. energy: -0.781 local terms energy: -202.058029 where: bonds (distance) C4'-P energy: -38.645 bonds (distance) P-C4' energy: -33.155 flat angles C4'-P-C4' energy: -45.906 flat angles P-C4'-P energy: -33.597 tors. eta vs tors. theta energy: -50.756 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -704.932530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.932530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.131197 (E_RNA) where: Base-Base interactions energy: -525.542 where: short stacking energy: -205.611 Base-Backbone interact. energy: 0.844 local terms energy: -180.433252 where: bonds (distance) C4'-P energy: -36.549 bonds (distance) P-C4' energy: -31.220 flat angles C4'-P-C4' energy: -33.675 flat angles P-C4'-P energy: -27.879 tors. eta vs tors. theta energy: -51.111 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -683.754033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.754033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.075558 (E_RNA) where: Base-Base interactions energy: -491.752 where: short stacking energy: -187.264 Base-Backbone interact. energy: -2.115 local terms energy: -190.208037 where: bonds (distance) C4'-P energy: -41.238 bonds (distance) P-C4' energy: -40.349 flat angles C4'-P-C4' energy: -39.637 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -45.005 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -885.582117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.582117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.953696 (E_RNA) where: Base-Base interactions energy: -627.299 where: short stacking energy: -240.746 Base-Backbone interact. energy: -0.143 local terms energy: -258.511943 where: bonds (distance) C4'-P energy: -45.814 bonds (distance) P-C4' energy: -55.605 flat angles C4'-P-C4' energy: -59.642 flat angles P-C4'-P energy: -36.834 tors. eta vs tors. theta energy: -60.617 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -875.558554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.558554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.466309 (E_RNA) where: Base-Base interactions energy: -614.922 where: short stacking energy: -267.179 Base-Backbone interact. energy: -0.975 local terms energy: -260.568522 where: bonds (distance) C4'-P energy: -47.219 bonds (distance) P-C4' energy: -50.470 flat angles C4'-P-C4' energy: -56.689 flat angles P-C4'-P energy: -40.988 tors. eta vs tors. theta energy: -65.202 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -850.296168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.296168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.965464 (E_RNA) where: Base-Base interactions energy: -609.861 where: short stacking energy: -263.769 Base-Backbone interact. energy: -0.691 local terms energy: -240.412718 where: bonds (distance) C4'-P energy: -39.663 bonds (distance) P-C4' energy: -52.531 flat angles C4'-P-C4' energy: -51.601 flat angles P-C4'-P energy: -34.398 tors. eta vs tors. theta energy: -62.219 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -828.321423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.321423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.006694 (E_RNA) where: Base-Base interactions energy: -593.322 where: short stacking energy: -247.432 Base-Backbone interact. energy: -0.271 local terms energy: -238.413670 where: bonds (distance) C4'-P energy: -45.273 bonds (distance) P-C4' energy: -44.291 flat angles C4'-P-C4' energy: -49.095 flat angles P-C4'-P energy: -38.132 tors. eta vs tors. theta energy: -61.624 Dist. restrs. and SS energy: 3.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -814.023569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.023569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.930759 (E_RNA) where: Base-Base interactions energy: -590.914 where: short stacking energy: -237.489 Base-Backbone interact. energy: -0.769 local terms energy: -223.247689 where: bonds (distance) C4'-P energy: -38.439 bonds (distance) P-C4' energy: -40.889 flat angles C4'-P-C4' energy: -46.817 flat angles P-C4'-P energy: -34.380 tors. eta vs tors. theta energy: -62.723 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -791.958689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.958689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.261417 (E_RNA) where: Base-Base interactions energy: -563.187 where: short stacking energy: -220.286 Base-Backbone interact. energy: -1.152 local terms energy: -227.921713 where: bonds (distance) C4'-P energy: -39.665 bonds (distance) P-C4' energy: -47.854 flat angles C4'-P-C4' energy: -49.639 flat angles P-C4'-P energy: -33.859 tors. eta vs tors. theta energy: -56.906 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -720.248938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.248938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.397593 (E_RNA) where: Base-Base interactions energy: -514.361 where: short stacking energy: -205.239 Base-Backbone interact. energy: -1.111 local terms energy: -205.925720 where: bonds (distance) C4'-P energy: -36.714 bonds (distance) P-C4' energy: -43.799 flat angles C4'-P-C4' energy: -49.956 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -51.149 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -713.510051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.510051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.262591 (E_RNA) where: Base-Base interactions energy: -518.289 where: short stacking energy: -210.185 Base-Backbone interact. energy: -0.729 local terms energy: -196.244288 where: bonds (distance) C4'-P energy: -37.865 bonds (distance) P-C4' energy: -34.736 flat angles C4'-P-C4' energy: -39.465 flat angles P-C4'-P energy: -32.200 tors. eta vs tors. theta energy: -51.979 Dist. restrs. and SS energy: 1.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -679.630279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.630279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.071629 (E_RNA) where: Base-Base interactions energy: -476.919 where: short stacking energy: -194.195 Base-Backbone interact. energy: -0.822 local terms energy: -205.331003 where: bonds (distance) C4'-P energy: -33.305 bonds (distance) P-C4' energy: -43.085 flat angles C4'-P-C4' energy: -49.762 flat angles P-C4'-P energy: -33.904 tors. eta vs tors. theta energy: -45.275 Dist. restrs. and SS energy: 3.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -652.085912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.085912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.098071 (E_RNA) where: Base-Base interactions energy: -469.707 where: short stacking energy: -184.891 Base-Backbone interact. energy: -0.870 local terms energy: -182.520472 where: bonds (distance) C4'-P energy: -42.303 bonds (distance) P-C4' energy: -39.709 flat angles C4'-P-C4' energy: -41.298 flat angles P-C4'-P energy: -24.620 tors. eta vs tors. theta energy: -34.591 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -885.600978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.600978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.819515 (E_RNA) where: Base-Base interactions energy: -634.197 where: short stacking energy: -242.267 Base-Backbone interact. energy: -2.732 local terms energy: -248.891318 where: bonds (distance) C4'-P energy: -48.705 bonds (distance) P-C4' energy: -53.764 flat angles C4'-P-C4' energy: -56.557 flat angles P-C4'-P energy: -25.276 tors. eta vs tors. theta energy: -64.588 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -881.596850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.596850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.574806 (E_RNA) where: Base-Base interactions energy: -629.080 where: short stacking energy: -262.642 Base-Backbone interact. energy: -2.062 local terms energy: -252.433126 where: bonds (distance) C4'-P energy: -41.612 bonds (distance) P-C4' energy: -49.349 flat angles C4'-P-C4' energy: -57.092 flat angles P-C4'-P energy: -32.257 tors. eta vs tors. theta energy: -72.124 Dist. restrs. and SS energy: 1.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -854.269644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.269644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.837527 (E_RNA) where: Base-Base interactions energy: -619.333 where: short stacking energy: -262.995 Base-Backbone interact. energy: -0.195 local terms energy: -235.309403 where: bonds (distance) C4'-P energy: -40.398 bonds (distance) P-C4' energy: -44.306 flat angles C4'-P-C4' energy: -53.602 flat angles P-C4'-P energy: -33.977 tors. eta vs tors. theta energy: -63.026 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -864.356334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.356334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.407163 (E_RNA) where: Base-Base interactions energy: -609.017 where: short stacking energy: -245.291 Base-Backbone interact. energy: -2.017 local terms energy: -254.373315 where: bonds (distance) C4'-P energy: -45.064 bonds (distance) P-C4' energy: -49.454 flat angles C4'-P-C4' energy: -54.500 flat angles P-C4'-P energy: -36.910 tors. eta vs tors. theta energy: -68.445 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -794.812003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.812003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.694472 (E_RNA) where: Base-Base interactions energy: -569.712 where: short stacking energy: -234.011 Base-Backbone interact. energy: -0.956 local terms energy: -225.025846 where: bonds (distance) C4'-P energy: -37.777 bonds (distance) P-C4' energy: -46.507 flat angles C4'-P-C4' energy: -47.612 flat angles P-C4'-P energy: -35.129 tors. eta vs tors. theta energy: -58.000 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -751.350178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.350178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.233203 (E_RNA) where: Base-Base interactions energy: -540.318 where: short stacking energy: -225.845 Base-Backbone interact. energy: 0.898 local terms energy: -212.813546 where: bonds (distance) C4'-P energy: -43.129 bonds (distance) P-C4' energy: -39.213 flat angles C4'-P-C4' energy: -52.524 flat angles P-C4'-P energy: -27.098 tors. eta vs tors. theta energy: -50.849 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -752.161793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.161793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.052542 (E_RNA) where: Base-Base interactions energy: -530.610 where: short stacking energy: -214.709 Base-Backbone interact. energy: 0.800 local terms energy: -223.242596 where: bonds (distance) C4'-P energy: -44.360 bonds (distance) P-C4' energy: -39.120 flat angles C4'-P-C4' energy: -52.854 flat angles P-C4'-P energy: -26.310 tors. eta vs tors. theta energy: -60.599 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -712.504879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.504879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.864193 (E_RNA) where: Base-Base interactions energy: -490.067 where: short stacking energy: -195.194 Base-Backbone interact. energy: -0.724 local terms energy: -223.073205 where: bonds (distance) C4'-P energy: -48.608 bonds (distance) P-C4' energy: -39.274 flat angles C4'-P-C4' energy: -43.971 flat angles P-C4'-P energy: -32.031 tors. eta vs tors. theta energy: -59.190 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -710.108173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.108173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.669578 (E_RNA) where: Base-Base interactions energy: -506.382 where: short stacking energy: -208.511 Base-Backbone interact. energy: 0.078 local terms energy: -204.365930 where: bonds (distance) C4'-P energy: -41.711 bonds (distance) P-C4' energy: -33.613 flat angles C4'-P-C4' energy: -50.590 flat angles P-C4'-P energy: -24.714 tors. eta vs tors. theta energy: -53.737 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -663.073751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.073751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.382115 (E_RNA) where: Base-Base interactions energy: -480.332 where: short stacking energy: -201.059 Base-Backbone interact. energy: -0.977 local terms energy: -186.073087 where: bonds (distance) C4'-P energy: -31.010 bonds (distance) P-C4' energy: -37.957 flat angles C4'-P-C4' energy: -46.471 flat angles P-C4'-P energy: -28.241 tors. eta vs tors. theta energy: -42.394 Dist. restrs. and SS energy: 4.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -890.876785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.876785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.054214 (E_RNA) where: Base-Base interactions energy: -641.144 where: short stacking energy: -259.537 Base-Backbone interact. energy: 1.012 local terms energy: -250.921940 where: bonds (distance) C4'-P energy: -46.020 bonds (distance) P-C4' energy: -52.650 flat angles C4'-P-C4' energy: -56.939 flat angles P-C4'-P energy: -33.982 tors. eta vs tors. theta energy: -61.330 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -864.241710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.241710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.277824 (E_RNA) where: Base-Base interactions energy: -612.127 where: short stacking energy: -261.063 Base-Backbone interact. energy: 0.097 local terms energy: -254.248006 where: bonds (distance) C4'-P energy: -47.142 bonds (distance) P-C4' energy: -43.410 flat angles C4'-P-C4' energy: -55.610 flat angles P-C4'-P energy: -38.586 tors. eta vs tors. theta energy: -69.500 Dist. restrs. and SS energy: 2.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -874.142083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.142083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.154390 (E_RNA) where: Base-Base interactions energy: -610.778 where: short stacking energy: -259.188 Base-Backbone interact. energy: -2.338 local terms energy: -262.037469 where: bonds (distance) C4'-P energy: -48.356 bonds (distance) P-C4' energy: -41.840 flat angles C4'-P-C4' energy: -58.845 flat angles P-C4'-P energy: -44.392 tors. eta vs tors. theta energy: -68.604 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -858.670694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.670694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.465879 (E_RNA) where: Base-Base interactions energy: -614.984 where: short stacking energy: -255.886 Base-Backbone interact. energy: -0.545 local terms energy: -243.936456 where: bonds (distance) C4'-P energy: -39.462 bonds (distance) P-C4' energy: -46.034 flat angles C4'-P-C4' energy: -54.799 flat angles P-C4'-P energy: -39.254 tors. eta vs tors. theta energy: -64.387 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -805.801767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.801767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.148788 (E_RNA) where: Base-Base interactions energy: -574.132 where: short stacking energy: -233.005 Base-Backbone interact. energy: 0.562 local terms energy: -232.579061 where: bonds (distance) C4'-P energy: -39.823 bonds (distance) P-C4' energy: -45.880 flat angles C4'-P-C4' energy: -53.219 flat angles P-C4'-P energy: -34.470 tors. eta vs tors. theta energy: -59.188 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -797.746516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.746516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.715286 (E_RNA) where: Base-Base interactions energy: -556.610 where: short stacking energy: -236.935 Base-Backbone interact. energy: -0.196 local terms energy: -241.909345 where: bonds (distance) C4'-P energy: -52.979 bonds (distance) P-C4' energy: -42.719 flat angles C4'-P-C4' energy: -49.799 flat angles P-C4'-P energy: -36.883 tors. eta vs tors. theta energy: -59.530 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -792.550835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.550835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.825697 (E_RNA) where: Base-Base interactions energy: -566.634 where: short stacking energy: -230.327 Base-Backbone interact. energy: -2.163 local terms energy: -224.029096 where: bonds (distance) C4'-P energy: -48.682 bonds (distance) P-C4' energy: -42.553 flat angles C4'-P-C4' energy: -45.714 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -63.810 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -730.501098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.501098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.970485 (E_RNA) where: Base-Base interactions energy: -524.461 where: short stacking energy: -209.422 Base-Backbone interact. energy: -0.329 local terms energy: -207.179990 where: bonds (distance) C4'-P energy: -43.441 bonds (distance) P-C4' energy: -44.120 flat angles C4'-P-C4' energy: -46.559 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -49.204 Dist. restrs. and SS energy: 1.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -721.941753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.941753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.274197 (E_RNA) where: Base-Base interactions energy: -518.845 where: short stacking energy: -206.484 Base-Backbone interact. energy: -1.744 local terms energy: -201.685743 where: bonds (distance) C4'-P energy: -36.889 bonds (distance) P-C4' energy: -47.792 flat angles C4'-P-C4' energy: -40.769 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -52.107 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -670.615875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.615875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.049032 (E_RNA) where: Base-Base interactions energy: -482.203 where: short stacking energy: -190.176 Base-Backbone interact. energy: 3.055 local terms energy: -195.900065 where: bonds (distance) C4'-P energy: -39.984 bonds (distance) P-C4' energy: -47.078 flat angles C4'-P-C4' energy: -44.796 flat angles P-C4'-P energy: -20.412 tors. eta vs tors. theta energy: -43.630 Dist. restrs. and SS energy: 4.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -909.350936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.350936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.689449 (E_RNA) where: Base-Base interactions energy: -654.707 where: short stacking energy: -252.969 Base-Backbone interact. energy: -0.438 local terms energy: -254.543982 where: bonds (distance) C4'-P energy: -47.058 bonds (distance) P-C4' energy: -53.048 flat angles C4'-P-C4' energy: -55.113 flat angles P-C4'-P energy: -34.208 tors. eta vs tors. theta energy: -65.116 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -890.299955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.299955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.337145 (E_RNA) where: Base-Base interactions energy: -623.360 where: short stacking energy: -262.175 Base-Backbone interact. energy: -1.758 local terms energy: -266.219494 where: bonds (distance) C4'-P energy: -49.148 bonds (distance) P-C4' energy: -51.340 flat angles C4'-P-C4' energy: -53.558 flat angles P-C4'-P energy: -39.482 tors. eta vs tors. theta energy: -72.690 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -844.730957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.730957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.788210 (E_RNA) where: Base-Base interactions energy: -607.268 where: short stacking energy: -235.315 Base-Backbone interact. energy: -1.052 local terms energy: -237.468343 where: bonds (distance) C4'-P energy: -48.465 bonds (distance) P-C4' energy: -45.871 flat angles C4'-P-C4' energy: -48.845 flat angles P-C4'-P energy: -33.373 tors. eta vs tors. theta energy: -60.914 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -842.709501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.709501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.305957 (E_RNA) where: Base-Base interactions energy: -591.435 where: short stacking energy: -257.592 Base-Backbone interact. energy: -0.746 local terms energy: -251.124437 where: bonds (distance) C4'-P energy: -53.373 bonds (distance) P-C4' energy: -45.683 flat angles C4'-P-C4' energy: -47.003 flat angles P-C4'-P energy: -36.964 tors. eta vs tors. theta energy: -68.101 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -769.781860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.781860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.945416 (E_RNA) where: Base-Base interactions energy: -552.274 where: short stacking energy: -227.557 Base-Backbone interact. energy: -1.465 local terms energy: -217.206346 where: bonds (distance) C4'-P energy: -38.100 bonds (distance) P-C4' energy: -50.008 flat angles C4'-P-C4' energy: -51.681 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -54.737 Dist. restrs. and SS energy: 1.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -754.265505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.265505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.851849 (E_RNA) where: Base-Base interactions energy: -535.219 where: short stacking energy: -211.834 Base-Backbone interact. energy: -2.175 local terms energy: -217.457527 where: bonds (distance) C4'-P energy: -38.313 bonds (distance) P-C4' energy: -44.706 flat angles C4'-P-C4' energy: -48.133 flat angles P-C4'-P energy: -31.696 tors. eta vs tors. theta energy: -54.611 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -774.319055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.319055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.208400 (E_RNA) where: Base-Base interactions energy: -561.899 where: short stacking energy: -225.439 Base-Backbone interact. energy: 1.219 local terms energy: -214.528441 where: bonds (distance) C4'-P energy: -39.634 bonds (distance) P-C4' energy: -45.320 flat angles C4'-P-C4' energy: -44.020 flat angles P-C4'-P energy: -26.433 tors. eta vs tors. theta energy: -59.121 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -709.393080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.393080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.745690 (E_RNA) where: Base-Base interactions energy: -501.534 where: short stacking energy: -202.928 Base-Backbone interact. energy: -0.558 local terms energy: -208.653606 where: bonds (distance) C4'-P energy: -41.437 bonds (distance) P-C4' energy: -38.533 flat angles C4'-P-C4' energy: -47.219 flat angles P-C4'-P energy: -39.347 tors. eta vs tors. theta energy: -42.117 Dist. restrs. and SS energy: 1.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -721.189303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.189303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.852333 (E_RNA) where: Base-Base interactions energy: -501.689 where: short stacking energy: -205.486 Base-Backbone interact. energy: -1.196 local terms energy: -218.967769 where: bonds (distance) C4'-P energy: -32.554 bonds (distance) P-C4' energy: -48.910 flat angles C4'-P-C4' energy: -52.840 flat angles P-C4'-P energy: -33.750 tors. eta vs tors. theta energy: -50.914 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -664.834100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.834100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.808901 (E_RNA) where: Base-Base interactions energy: -488.123 where: short stacking energy: -204.583 Base-Backbone interact. energy: -0.961 local terms energy: -176.724657 where: bonds (distance) C4'-P energy: -32.640 bonds (distance) P-C4' energy: -41.965 flat angles C4'-P-C4' energy: -34.200 flat angles P-C4'-P energy: -25.056 tors. eta vs tors. theta energy: -42.864 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -924.348260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.348260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.740522 (E_RNA) where: Base-Base interactions energy: -661.464 where: short stacking energy: -258.596 Base-Backbone interact. energy: -1.235 local terms energy: -262.041460 where: bonds (distance) C4'-P energy: -48.155 bonds (distance) P-C4' energy: -46.551 flat angles C4'-P-C4' energy: -52.574 flat angles P-C4'-P energy: -45.927 tors. eta vs tors. theta energy: -68.835 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -875.318732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.318732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.766342 (E_RNA) where: Base-Base interactions energy: -626.621 where: short stacking energy: -273.846 Base-Backbone interact. energy: 0.636 local terms energy: -250.780679 where: bonds (distance) C4'-P energy: -42.672 bonds (distance) P-C4' energy: -48.629 flat angles C4'-P-C4' energy: -50.384 flat angles P-C4'-P energy: -33.496 tors. eta vs tors. theta energy: -75.599 Dist. restrs. and SS energy: 1.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -848.629583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.629583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.224519 (E_RNA) where: Base-Base interactions energy: -608.570 where: short stacking energy: -242.147 Base-Backbone interact. energy: 1.164 local terms energy: -241.818344 where: bonds (distance) C4'-P energy: -41.836 bonds (distance) P-C4' energy: -52.362 flat angles C4'-P-C4' energy: -48.905 flat angles P-C4'-P energy: -36.511 tors. eta vs tors. theta energy: -62.204 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -783.735779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.735779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.623747 (E_RNA) where: Base-Base interactions energy: -564.002 where: short stacking energy: -239.894 Base-Backbone interact. energy: -2.229 local terms energy: -218.392488 where: bonds (distance) C4'-P energy: -40.328 bonds (distance) P-C4' energy: -38.655 flat angles C4'-P-C4' energy: -47.943 flat angles P-C4'-P energy: -30.715 tors. eta vs tors. theta energy: -60.752 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -808.226234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.226234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.943439 (E_RNA) where: Base-Base interactions energy: -590.436 where: short stacking energy: -239.718 Base-Backbone interact. energy: 0.281 local terms energy: -218.788009 where: bonds (distance) C4'-P energy: -32.683 bonds (distance) P-C4' energy: -46.027 flat angles C4'-P-C4' energy: -47.110 flat angles P-C4'-P energy: -33.141 tors. eta vs tors. theta energy: -59.828 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -802.672597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.672597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.545618 (E_RNA) where: Base-Base interactions energy: -554.987 where: short stacking energy: -235.771 Base-Backbone interact. energy: -0.888 local terms energy: -247.669992 where: bonds (distance) C4'-P energy: -40.294 bonds (distance) P-C4' energy: -51.937 flat angles C4'-P-C4' energy: -54.151 flat angles P-C4'-P energy: -39.737 tors. eta vs tors. theta energy: -61.551 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -759.192551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.192551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.687256 (E_RNA) where: Base-Base interactions energy: -541.330 where: short stacking energy: -221.338 Base-Backbone interact. energy: -3.365 local terms energy: -214.992235 where: bonds (distance) C4'-P energy: -40.182 bonds (distance) P-C4' energy: -33.319 flat angles C4'-P-C4' energy: -42.594 flat angles P-C4'-P energy: -35.380 tors. eta vs tors. theta energy: -63.518 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -726.176354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.176354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.695675 (E_RNA) where: Base-Base interactions energy: -520.631 where: short stacking energy: -227.536 Base-Backbone interact. energy: 0.494 local terms energy: -206.558170 where: bonds (distance) C4'-P energy: -35.465 bonds (distance) P-C4' energy: -41.502 flat angles C4'-P-C4' energy: -49.078 flat angles P-C4'-P energy: -28.592 tors. eta vs tors. theta energy: -51.921 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -699.085931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.085931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.062172 (E_RNA) where: Base-Base interactions energy: -504.780 where: short stacking energy: -208.706 Base-Backbone interact. energy: -0.648 local terms energy: -194.634527 where: bonds (distance) C4'-P energy: -30.566 bonds (distance) P-C4' energy: -41.115 flat angles C4'-P-C4' energy: -40.005 flat angles P-C4'-P energy: -34.396 tors. eta vs tors. theta energy: -48.552 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -688.731022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.731022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.560855 (E_RNA) where: Base-Base interactions energy: -502.598 where: short stacking energy: -205.809 Base-Backbone interact. energy: 2.368 local terms energy: -189.330656 where: bonds (distance) C4'-P energy: -32.692 bonds (distance) P-C4' energy: -37.640 flat angles C4'-P-C4' energy: -45.736 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -52.041 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -902.267246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.267246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.661834 (E_RNA) where: Base-Base interactions energy: -642.916 where: short stacking energy: -251.865 Base-Backbone interact. energy: -0.614 local terms energy: -259.131277 where: bonds (distance) C4'-P energy: -47.000 bonds (distance) P-C4' energy: -49.302 flat angles C4'-P-C4' energy: -58.108 flat angles P-C4'-P energy: -39.919 tors. eta vs tors. theta energy: -64.802 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -865.327458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.327458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.760243 (E_RNA) where: Base-Base interactions energy: -606.985 where: short stacking energy: -261.339 Base-Backbone interact. energy: -1.683 local terms energy: -258.092734 where: bonds (distance) C4'-P energy: -55.379 bonds (distance) P-C4' energy: -47.438 flat angles C4'-P-C4' energy: -48.386 flat angles P-C4'-P energy: -34.719 tors. eta vs tors. theta energy: -72.171 Dist. restrs. and SS energy: 1.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -826.465580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.465580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.569870 (E_RNA) where: Base-Base interactions energy: -578.185 where: short stacking energy: -234.471 Base-Backbone interact. energy: 0.207 local terms energy: -249.592763 where: bonds (distance) C4'-P energy: -40.634 bonds (distance) P-C4' energy: -51.045 flat angles C4'-P-C4' energy: -58.096 flat angles P-C4'-P energy: -33.212 tors. eta vs tors. theta energy: -66.607 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -841.262076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.262076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.736847 (E_RNA) where: Base-Base interactions energy: -590.037 where: short stacking energy: -251.989 Base-Backbone interact. energy: -0.809 local terms energy: -250.890397 where: bonds (distance) C4'-P energy: -46.332 bonds (distance) P-C4' energy: -51.101 flat angles C4'-P-C4' energy: -49.336 flat angles P-C4'-P energy: -38.146 tors. eta vs tors. theta energy: -65.975 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -808.976813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.976813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.804024 (E_RNA) where: Base-Base interactions energy: -571.799 where: short stacking energy: -248.524 Base-Backbone interact. energy: -0.058 local terms energy: -238.946262 where: bonds (distance) C4'-P energy: -40.281 bonds (distance) P-C4' energy: -43.024 flat angles C4'-P-C4' energy: -50.593 flat angles P-C4'-P energy: -35.700 tors. eta vs tors. theta energy: -69.349 Dist. restrs. and SS energy: 1.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -777.921359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.921359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.415576 (E_RNA) where: Base-Base interactions energy: -544.572 where: short stacking energy: -228.631 Base-Backbone interact. energy: -1.512 local terms energy: -232.331103 where: bonds (distance) C4'-P energy: -48.349 bonds (distance) P-C4' energy: -49.450 flat angles C4'-P-C4' energy: -51.254 flat angles P-C4'-P energy: -29.662 tors. eta vs tors. theta energy: -53.615 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -745.937742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.937742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.450658 (E_RNA) where: Base-Base interactions energy: -532.350 where: short stacking energy: -217.691 Base-Backbone interact. energy: -2.251 local terms energy: -211.850077 where: bonds (distance) C4'-P energy: -33.266 bonds (distance) P-C4' energy: -41.751 flat angles C4'-P-C4' energy: -49.589 flat angles P-C4'-P energy: -29.984 tors. eta vs tors. theta energy: -57.260 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -705.056393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.056393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.692245 (E_RNA) where: Base-Base interactions energy: -513.095 where: short stacking energy: -222.086 Base-Backbone interact. energy: -1.476 local terms energy: -192.121354 where: bonds (distance) C4'-P energy: -29.617 bonds (distance) P-C4' energy: -33.523 flat angles C4'-P-C4' energy: -46.811 flat angles P-C4'-P energy: -30.509 tors. eta vs tors. theta energy: -51.661 Dist. restrs. and SS energy: 1.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -711.620473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.620473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.590314 (E_RNA) where: Base-Base interactions energy: -516.099 where: short stacking energy: -218.870 Base-Backbone interact. energy: -0.491 local terms energy: -195.999789 where: bonds (distance) C4'-P energy: -45.427 bonds (distance) P-C4' energy: -45.276 flat angles C4'-P-C4' energy: -36.416 flat angles P-C4'-P energy: -18.637 tors. eta vs tors. theta energy: -50.245 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -703.058380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.058380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.666093 (E_RNA) where: Base-Base interactions energy: -496.985 where: short stacking energy: -193.081 Base-Backbone interact. energy: 1.488 local terms energy: -208.169848 where: bonds (distance) C4'-P energy: -33.575 bonds (distance) P-C4' energy: -49.441 flat angles C4'-P-C4' energy: -44.090 flat angles P-C4'-P energy: -31.238 tors. eta vs tors. theta energy: -49.826 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -892.366850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.366850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.634891 (E_RNA) where: Base-Base interactions energy: -631.475 where: short stacking energy: -254.991 Base-Backbone interact. energy: -2.015 local terms energy: -259.144354 where: bonds (distance) C4'-P energy: -41.611 bonds (distance) P-C4' energy: -57.931 flat angles C4'-P-C4' energy: -60.183 flat angles P-C4'-P energy: -34.396 tors. eta vs tors. theta energy: -65.024 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -859.268882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.268882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.937543 (E_RNA) where: Base-Base interactions energy: -608.147 where: short stacking energy: -241.959 Base-Backbone interact. energy: -0.966 local terms energy: -250.824691 where: bonds (distance) C4'-P energy: -40.562 bonds (distance) P-C4' energy: -53.829 flat angles C4'-P-C4' energy: -60.168 flat angles P-C4'-P energy: -30.356 tors. eta vs tors. theta energy: -65.910 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -840.994638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.994638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.390512 (E_RNA) where: Base-Base interactions energy: -601.464 where: short stacking energy: -254.108 Base-Backbone interact. energy: -0.331 local terms energy: -240.596046 where: bonds (distance) C4'-P energy: -48.189 bonds (distance) P-C4' energy: -52.063 flat angles C4'-P-C4' energy: -41.585 flat angles P-C4'-P energy: -28.695 tors. eta vs tors. theta energy: -70.063 Dist. restrs. and SS energy: 1.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -828.701390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.701390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.253699 (E_RNA) where: Base-Base interactions energy: -579.659 where: short stacking energy: -246.370 Base-Backbone interact. energy: -0.854 local terms energy: -248.741641 where: bonds (distance) C4'-P energy: -45.315 bonds (distance) P-C4' energy: -39.478 flat angles C4'-P-C4' energy: -54.856 flat angles P-C4'-P energy: -39.676 tors. eta vs tors. theta energy: -69.417 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -823.871067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.871067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.197690 (E_RNA) where: Base-Base interactions energy: -577.277 where: short stacking energy: -239.492 Base-Backbone interact. energy: -2.522 local terms energy: -244.398446 where: bonds (distance) C4'-P energy: -47.503 bonds (distance) P-C4' energy: -51.890 flat angles C4'-P-C4' energy: -48.835 flat angles P-C4'-P energy: -36.202 tors. eta vs tors. theta energy: -59.969 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -755.708757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.708757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.356731 (E_RNA) where: Base-Base interactions energy: -538.453 where: short stacking energy: -234.327 Base-Backbone interact. energy: -2.238 local terms energy: -215.666398 where: bonds (distance) C4'-P energy: -38.162 bonds (distance) P-C4' energy: -36.863 flat angles C4'-P-C4' energy: -54.803 flat angles P-C4'-P energy: -35.215 tors. eta vs tors. theta energy: -50.623 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -743.890918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.890918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.671648 (E_RNA) where: Base-Base interactions energy: -514.823 where: short stacking energy: -202.382 Base-Backbone interact. energy: -1.511 local terms energy: -228.337446 where: bonds (distance) C4'-P energy: -44.293 bonds (distance) P-C4' energy: -47.298 flat angles C4'-P-C4' energy: -52.945 flat angles P-C4'-P energy: -34.719 tors. eta vs tors. theta energy: -49.082 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -735.968749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.968749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.731401 (E_RNA) where: Base-Base interactions energy: -534.486 where: short stacking energy: -216.173 Base-Backbone interact. energy: -0.339 local terms energy: -202.905555 where: bonds (distance) C4'-P energy: -40.907 bonds (distance) P-C4' energy: -42.184 flat angles C4'-P-C4' energy: -45.217 flat angles P-C4'-P energy: -16.826 tors. eta vs tors. theta energy: -57.772 Dist. restrs. and SS energy: 1.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -689.626310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.626310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.740543 (E_RNA) where: Base-Base interactions energy: -499.658 where: short stacking energy: -195.642 Base-Backbone interact. energy: 1.141 local terms energy: -192.223921 where: bonds (distance) C4'-P energy: -42.580 bonds (distance) P-C4' energy: -35.872 flat angles C4'-P-C4' energy: -44.241 flat angles P-C4'-P energy: -29.922 tors. eta vs tors. theta energy: -39.609 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -679.720627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.720627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.318301 (E_RNA) where: Base-Base interactions energy: -492.079 where: short stacking energy: -188.347 Base-Backbone interact. energy: -1.570 local terms energy: -186.669244 where: bonds (distance) C4'-P energy: -38.389 bonds (distance) P-C4' energy: -29.956 flat angles C4'-P-C4' energy: -39.963 flat angles P-C4'-P energy: -27.209 tors. eta vs tors. theta energy: -51.152 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -905.927467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.927467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.681159 (E_RNA) where: Base-Base interactions energy: -656.012 where: short stacking energy: -255.297 Base-Backbone interact. energy: -1.085 local terms energy: -249.584764 where: bonds (distance) C4'-P energy: -52.441 bonds (distance) P-C4' energy: -46.842 flat angles C4'-P-C4' energy: -49.999 flat angles P-C4'-P energy: -32.390 tors. eta vs tors. theta energy: -67.913 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -876.356879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.356879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.412131 (E_RNA) where: Base-Base interactions energy: -618.554 where: short stacking energy: -258.687 Base-Backbone interact. energy: -1.056 local terms energy: -257.801453 where: bonds (distance) C4'-P energy: -48.152 bonds (distance) P-C4' energy: -51.939 flat angles C4'-P-C4' energy: -47.975 flat angles P-C4'-P energy: -34.102 tors. eta vs tors. theta energy: -75.634 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -852.116638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.116638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.207613 (E_RNA) where: Base-Base interactions energy: -594.725 where: short stacking energy: -243.750 Base-Backbone interact. energy: -1.503 local terms energy: -256.979816 where: bonds (distance) C4'-P energy: -48.606 bonds (distance) P-C4' energy: -51.077 flat angles C4'-P-C4' energy: -55.271 flat angles P-C4'-P energy: -35.550 tors. eta vs tors. theta energy: -66.476 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -831.242979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.242979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.152947 (E_RNA) where: Base-Base interactions energy: -584.329 where: short stacking energy: -250.085 Base-Backbone interact. energy: 0.506 local terms energy: -248.329841 where: bonds (distance) C4'-P energy: -47.757 bonds (distance) P-C4' energy: -46.536 flat angles C4'-P-C4' energy: -52.581 flat angles P-C4'-P energy: -33.085 tors. eta vs tors. theta energy: -68.370 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -826.447315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.447315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.944988 (E_RNA) where: Base-Base interactions energy: -582.443 where: short stacking energy: -242.395 Base-Backbone interact. energy: 1.200 local terms energy: -245.702194 where: bonds (distance) C4'-P energy: -47.652 bonds (distance) P-C4' energy: -47.986 flat angles C4'-P-C4' energy: -49.427 flat angles P-C4'-P energy: -31.988 tors. eta vs tors. theta energy: -68.649 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -744.545843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.545843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.459456 (E_RNA) where: Base-Base interactions energy: -532.125 where: short stacking energy: -213.618 Base-Backbone interact. energy: -2.120 local terms energy: -214.214342 where: bonds (distance) C4'-P energy: -42.098 bonds (distance) P-C4' energy: -43.084 flat angles C4'-P-C4' energy: -50.658 flat angles P-C4'-P energy: -26.443 tors. eta vs tors. theta energy: -51.931 Dist. restrs. and SS energy: 3.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -734.749978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.749978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.040639 (E_RNA) where: Base-Base interactions energy: -525.990 where: short stacking energy: -209.846 Base-Backbone interact. energy: -1.264 local terms energy: -207.786895 where: bonds (distance) C4'-P energy: -44.677 bonds (distance) P-C4' energy: -41.350 flat angles C4'-P-C4' energy: -47.222 flat angles P-C4'-P energy: -25.994 tors. eta vs tors. theta energy: -48.544 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -739.226358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.226358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.713935 (E_RNA) where: Base-Base interactions energy: -519.607 where: short stacking energy: -207.804 Base-Backbone interact. energy: 2.791 local terms energy: -222.898058 where: bonds (distance) C4'-P energy: -42.800 bonds (distance) P-C4' energy: -51.121 flat angles C4'-P-C4' energy: -43.410 flat angles P-C4'-P energy: -36.129 tors. eta vs tors. theta energy: -49.438 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -686.217483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.217483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.528410 (E_RNA) where: Base-Base interactions energy: -494.942 where: short stacking energy: -209.271 Base-Backbone interact. energy: -0.640 local terms energy: -190.947125 where: bonds (distance) C4'-P energy: -46.492 bonds (distance) P-C4' energy: -37.409 flat angles C4'-P-C4' energy: -51.816 flat angles P-C4'-P energy: -6.359 tors. eta vs tors. theta energy: -48.870 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -688.212616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.212616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.584120 (E_RNA) where: Base-Base interactions energy: -491.654 where: short stacking energy: -196.916 Base-Backbone interact. energy: 4.031 local terms energy: -200.960767 where: bonds (distance) C4'-P energy: -44.451 bonds (distance) P-C4' energy: -47.032 flat angles C4'-P-C4' energy: -44.345 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -42.330 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -903.092397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.092397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.649897 (E_RNA) where: Base-Base interactions energy: -646.408 where: short stacking energy: -262.092 Base-Backbone interact. energy: -0.569 local terms energy: -256.672619 where: bonds (distance) C4'-P energy: -49.066 bonds (distance) P-C4' energy: -41.299 flat angles C4'-P-C4' energy: -53.494 flat angles P-C4'-P energy: -39.375 tors. eta vs tors. theta energy: -73.439 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -880.153199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.153199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.391414 (E_RNA) where: Base-Base interactions energy: -621.153 where: short stacking energy: -259.768 Base-Backbone interact. energy: -1.654 local terms energy: -258.584295 where: bonds (distance) C4'-P energy: -41.558 bonds (distance) P-C4' energy: -50.258 flat angles C4'-P-C4' energy: -52.327 flat angles P-C4'-P energy: -39.496 tors. eta vs tors. theta energy: -74.944 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -852.561547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.561547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.559096 (E_RNA) where: Base-Base interactions energy: -610.361 where: short stacking energy: -246.877 Base-Backbone interact. energy: -0.708 local terms energy: -242.490676 where: bonds (distance) C4'-P energy: -43.417 bonds (distance) P-C4' energy: -48.621 flat angles C4'-P-C4' energy: -51.983 flat angles P-C4'-P energy: -34.239 tors. eta vs tors. theta energy: -64.230 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -822.330702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.330702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.285701 (E_RNA) where: Base-Base interactions energy: -578.283 where: short stacking energy: -239.841 Base-Backbone interact. energy: 0.026 local terms energy: -246.029047 where: bonds (distance) C4'-P energy: -48.606 bonds (distance) P-C4' energy: -46.389 flat angles C4'-P-C4' energy: -49.946 flat angles P-C4'-P energy: -33.882 tors. eta vs tors. theta energy: -67.206 Dist. restrs. and SS energy: 1.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -799.947090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.947090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.448623 (E_RNA) where: Base-Base interactions energy: -574.243 where: short stacking energy: -233.921 Base-Backbone interact. energy: 0.889 local terms energy: -227.094948 where: bonds (distance) C4'-P energy: -38.323 bonds (distance) P-C4' energy: -45.084 flat angles C4'-P-C4' energy: -53.391 flat angles P-C4'-P energy: -33.676 tors. eta vs tors. theta energy: -56.620 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -786.959401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.959401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.487287 (E_RNA) where: Base-Base interactions energy: -565.839 where: short stacking energy: -228.688 Base-Backbone interact. energy: 0.616 local terms energy: -224.264891 where: bonds (distance) C4'-P energy: -41.107 bonds (distance) P-C4' energy: -48.396 flat angles C4'-P-C4' energy: -47.153 flat angles P-C4'-P energy: -29.180 tors. eta vs tors. theta energy: -58.430 Dist. restrs. and SS energy: 2.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -733.722537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.722537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.052025 (E_RNA) where: Base-Base interactions energy: -515.332 where: short stacking energy: -207.601 Base-Backbone interact. energy: -1.667 local terms energy: -217.053331 where: bonds (distance) C4'-P energy: -44.054 bonds (distance) P-C4' energy: -47.595 flat angles C4'-P-C4' energy: -39.797 flat angles P-C4'-P energy: -31.096 tors. eta vs tors. theta energy: -54.511 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -737.737974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.737974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.270214 (E_RNA) where: Base-Base interactions energy: -529.123 where: short stacking energy: -211.817 Base-Backbone interact. energy: 0.814 local terms energy: -209.960733 where: bonds (distance) C4'-P energy: -43.108 bonds (distance) P-C4' energy: -38.725 flat angles C4'-P-C4' energy: -52.994 flat angles P-C4'-P energy: -25.767 tors. eta vs tors. theta energy: -49.367 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -669.589495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.589495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.522270 (E_RNA) where: Base-Base interactions energy: -472.318 where: short stacking energy: -179.528 Base-Backbone interact. energy: -1.405 local terms energy: -196.799887 where: bonds (distance) C4'-P energy: -50.022 bonds (distance) P-C4' energy: -31.935 flat angles C4'-P-C4' energy: -43.911 flat angles P-C4'-P energy: -28.758 tors. eta vs tors. theta energy: -42.175 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -668.112631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.112631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.533090 (E_RNA) where: Base-Base interactions energy: -473.228 where: short stacking energy: -184.835 Base-Backbone interact. energy: 1.508 local terms energy: -197.813161 where: bonds (distance) C4'-P energy: -42.240 bonds (distance) P-C4' energy: -42.743 flat angles C4'-P-C4' energy: -45.630 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -45.068 Dist. restrs. and SS energy: 1.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -907.583294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.583294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.916176 (E_RNA) where: Base-Base interactions energy: -636.765 where: short stacking energy: -266.860 Base-Backbone interact. energy: -0.720 local terms energy: -270.431595 where: bonds (distance) C4'-P energy: -48.104 bonds (distance) P-C4' energy: -54.686 flat angles C4'-P-C4' energy: -59.567 flat angles P-C4'-P energy: -40.519 tors. eta vs tors. theta energy: -67.556 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -865.684438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.684438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.715745 (E_RNA) where: Base-Base interactions energy: -615.858 where: short stacking energy: -261.352 Base-Backbone interact. energy: -1.111 local terms energy: -249.746857 where: bonds (distance) C4'-P energy: -46.119 bonds (distance) P-C4' energy: -35.972 flat angles C4'-P-C4' energy: -54.934 flat angles P-C4'-P energy: -40.947 tors. eta vs tors. theta energy: -71.775 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -870.359127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.359127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.048579 (E_RNA) where: Base-Base interactions energy: -627.272 where: short stacking energy: -251.321 Base-Backbone interact. energy: -0.233 local terms energy: -243.544006 where: bonds (distance) C4'-P energy: -38.601 bonds (distance) P-C4' energy: -49.989 flat angles C4'-P-C4' energy: -53.258 flat angles P-C4'-P energy: -36.963 tors. eta vs tors. theta energy: -64.733 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -807.523342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.523342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.206216 (E_RNA) where: Base-Base interactions energy: -570.422 where: short stacking energy: -241.879 Base-Backbone interact. energy: -0.179 local terms energy: -237.605167 where: bonds (distance) C4'-P energy: -44.024 bonds (distance) P-C4' energy: -42.715 flat angles C4'-P-C4' energy: -53.848 flat angles P-C4'-P energy: -33.193 tors. eta vs tors. theta energy: -63.825 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -811.093141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.093141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.213964 (E_RNA) where: Base-Base interactions energy: -581.037 where: short stacking energy: -230.756 Base-Backbone interact. energy: -0.197 local terms energy: -231.979842 where: bonds (distance) C4'-P energy: -44.210 bonds (distance) P-C4' energy: -39.038 flat angles C4'-P-C4' energy: -54.044 flat angles P-C4'-P energy: -33.631 tors. eta vs tors. theta energy: -61.056 Dist. restrs. and SS energy: 2.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -774.234816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.234816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.592458 (E_RNA) where: Base-Base interactions energy: -548.840 where: short stacking energy: -224.603 Base-Backbone interact. energy: -0.489 local terms energy: -226.263851 where: bonds (distance) C4'-P energy: -47.336 bonds (distance) P-C4' energy: -45.233 flat angles C4'-P-C4' energy: -48.945 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -60.034 Dist. restrs. and SS energy: 1.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -746.559691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.559691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.751191 (E_RNA) where: Base-Base interactions energy: -526.170 where: short stacking energy: -218.293 Base-Backbone interact. energy: -1.432 local terms energy: -220.149305 where: bonds (distance) C4'-P energy: -46.415 bonds (distance) P-C4' energy: -45.974 flat angles C4'-P-C4' energy: -41.205 flat angles P-C4'-P energy: -30.594 tors. eta vs tors. theta energy: -55.962 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -731.194825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.194825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.805702 (E_RNA) where: Base-Base interactions energy: -521.506 where: short stacking energy: -214.182 Base-Backbone interact. energy: 0.348 local terms energy: -210.647333 where: bonds (distance) C4'-P energy: -40.466 bonds (distance) P-C4' energy: -37.920 flat angles C4'-P-C4' energy: -41.109 flat angles P-C4'-P energy: -34.620 tors. eta vs tors. theta energy: -56.532 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -699.540800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.540800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.890276 (E_RNA) where: Base-Base interactions energy: -492.237 where: short stacking energy: -203.957 Base-Backbone interact. energy: 1.696 local terms energy: -209.348659 where: bonds (distance) C4'-P energy: -42.991 bonds (distance) P-C4' energy: -47.560 flat angles C4'-P-C4' energy: -42.484 flat angles P-C4'-P energy: -26.344 tors. eta vs tors. theta energy: -49.969 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -684.125427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.125427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.668679 (E_RNA) where: Base-Base interactions energy: -496.873 where: short stacking energy: -202.459 Base-Backbone interact. energy: -0.293 local terms energy: -187.501781 where: bonds (distance) C4'-P energy: -46.363 bonds (distance) P-C4' energy: -34.738 flat angles C4'-P-C4' energy: -37.330 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -46.361 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -905.093851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.093851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.840503 (E_RNA) where: Base-Base interactions energy: -643.560 where: short stacking energy: -257.837 Base-Backbone interact. energy: -1.607 local terms energy: -260.673974 where: bonds (distance) C4'-P energy: -51.808 bonds (distance) P-C4' energy: -47.741 flat angles C4'-P-C4' energy: -53.831 flat angles P-C4'-P energy: -39.117 tors. eta vs tors. theta energy: -68.177 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -876.232134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.232134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.401020 (E_RNA) where: Base-Base interactions energy: -623.517 where: short stacking energy: -262.321 Base-Backbone interact. energy: -2.337 local terms energy: -251.546714 where: bonds (distance) C4'-P energy: -40.679 bonds (distance) P-C4' energy: -52.689 flat angles C4'-P-C4' energy: -49.680 flat angles P-C4'-P energy: -35.608 tors. eta vs tors. theta energy: -72.891 Dist. restrs. and SS energy: 1.169 (S_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: -856.010056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.010056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.632678 (E_RNA) where: Base-Base interactions energy: -620.963 where: short stacking energy: -257.371 Base-Backbone interact. energy: 2.168 local terms energy: -237.837503 where: bonds (distance) C4'-P energy: -31.482 bonds (distance) P-C4' energy: -45.005 flat angles C4'-P-C4' energy: -57.636 flat angles P-C4'-P energy: -32.222 tors. eta vs tors. theta energy: -71.492 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -848.508487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.508487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.162617 (E_RNA) where: Base-Base interactions energy: -595.157 where: short stacking energy: -247.514 Base-Backbone interact. energy: -1.144 local terms energy: -252.861202 where: bonds (distance) C4'-P energy: -44.778 bonds (distance) P-C4' energy: -40.762 flat angles C4'-P-C4' energy: -54.795 flat angles P-C4'-P energy: -37.289 tors. eta vs tors. theta energy: -75.237 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -789.589692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.589692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.152688 (E_RNA) where: Base-Base interactions energy: -546.613 where: short stacking energy: -215.453 Base-Backbone interact. energy: -0.867 local terms energy: -242.673399 where: bonds (distance) C4'-P energy: -44.275 bonds (distance) P-C4' energy: -47.691 flat angles C4'-P-C4' energy: -55.716 flat angles P-C4'-P energy: -37.184 tors. eta vs tors. theta energy: -57.808 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -782.460861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.460861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.149951 (E_RNA) where: Base-Base interactions energy: -569.159 where: short stacking energy: -226.580 Base-Backbone interact. energy: 1.669 local terms energy: -215.660637 where: bonds (distance) C4'-P energy: -31.308 bonds (distance) P-C4' energy: -41.941 flat angles C4'-P-C4' energy: -50.044 flat angles P-C4'-P energy: -36.324 tors. eta vs tors. theta energy: -56.043 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -771.623735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.623735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.768412 (E_RNA) where: Base-Base interactions energy: -558.715 where: short stacking energy: -221.134 Base-Backbone interact. energy: -0.216 local terms energy: -213.837145 where: bonds (distance) C4'-P energy: -35.805 bonds (distance) P-C4' energy: -46.058 flat angles C4'-P-C4' energy: -46.333 flat angles P-C4'-P energy: -31.860 tors. eta vs tors. theta energy: -53.780 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -745.746488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.746488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.491658 (E_RNA) where: Base-Base interactions energy: -526.024 where: short stacking energy: -220.899 Base-Backbone interact. energy: -0.176 local terms energy: -220.291888 where: bonds (distance) C4'-P energy: -48.220 bonds (distance) P-C4' energy: -42.262 flat angles C4'-P-C4' energy: -44.941 flat angles P-C4'-P energy: -27.587 tors. eta vs tors. theta energy: -57.282 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -730.803857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.803857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.238254 (E_RNA) where: Base-Base interactions energy: -536.213 where: short stacking energy: -213.109 Base-Backbone interact. energy: -0.956 local terms energy: -194.069549 where: bonds (distance) C4'-P energy: -36.966 bonds (distance) P-C4' energy: -31.053 flat angles C4'-P-C4' energy: -49.554 flat angles P-C4'-P energy: -28.346 tors. eta vs tors. theta energy: -48.151 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -647.914331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.914331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.717947 (E_RNA) where: Base-Base interactions energy: -480.968 where: short stacking energy: -183.433 Base-Backbone interact. energy: -0.225 local terms energy: -167.524338 where: bonds (distance) C4'-P energy: -37.328 bonds (distance) P-C4' energy: -22.332 flat angles C4'-P-C4' energy: -42.203 flat angles P-C4'-P energy: -26.895 tors. eta vs tors. theta energy: -38.766 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -898.806941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.806941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.974751 (E_RNA) where: Base-Base interactions energy: -639.549 where: short stacking energy: -256.219 Base-Backbone interact. energy: -0.544 local terms energy: -258.881684 where: bonds (distance) C4'-P energy: -52.644 bonds (distance) P-C4' energy: -53.615 flat angles C4'-P-C4' energy: -46.860 flat angles P-C4'-P energy: -38.516 tors. eta vs tors. theta energy: -67.247 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -882.745652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.745652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.335212 (E_RNA) where: Base-Base interactions energy: -622.605 where: short stacking energy: -260.883 Base-Backbone interact. energy: -1.745 local terms energy: -258.984416 where: bonds (distance) C4'-P energy: -42.098 bonds (distance) P-C4' energy: -48.664 flat angles C4'-P-C4' energy: -55.072 flat angles P-C4'-P energy: -41.280 tors. eta vs tors. theta energy: -71.871 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -853.527020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.527020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.358805 (E_RNA) where: Base-Base interactions energy: -591.301 where: short stacking energy: -250.558 Base-Backbone interact. energy: -0.989 local terms energy: -262.068413 where: bonds (distance) C4'-P energy: -46.792 bonds (distance) P-C4' energy: -57.603 flat angles C4'-P-C4' energy: -52.862 flat angles P-C4'-P energy: -39.289 tors. eta vs tors. theta energy: -65.522 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -850.137474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.137474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.753530 (E_RNA) where: Base-Base interactions energy: -592.757 where: short stacking energy: -228.679 Base-Backbone interact. energy: -2.584 local terms energy: -255.412347 where: bonds (distance) C4'-P energy: -46.329 bonds (distance) P-C4' energy: -51.130 flat angles C4'-P-C4' energy: -53.942 flat angles P-C4'-P energy: -38.634 tors. eta vs tors. theta energy: -65.378 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -791.571119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.571119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.894160 (E_RNA) where: Base-Base interactions energy: -567.450 where: short stacking energy: -251.078 Base-Backbone interact. energy: -1.386 local terms energy: -225.058160 where: bonds (distance) C4'-P energy: -31.970 bonds (distance) P-C4' energy: -45.954 flat angles C4'-P-C4' energy: -47.634 flat angles P-C4'-P energy: -32.101 tors. eta vs tors. theta energy: -67.398 Dist. restrs. and SS energy: 2.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -779.667347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.667347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.673407 (E_RNA) where: Base-Base interactions energy: -565.116 where: short stacking energy: -223.214 Base-Backbone interact. energy: -1.240 local terms energy: -215.317651 where: bonds (distance) C4'-P energy: -38.839 bonds (distance) P-C4' energy: -40.663 flat angles C4'-P-C4' energy: -38.848 flat angles P-C4'-P energy: -35.195 tors. eta vs tors. theta energy: -61.772 Dist. restrs. and SS energy: 2.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -757.818029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.818029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.803439 (E_RNA) where: Base-Base interactions energy: -547.852 where: short stacking energy: -225.581 Base-Backbone interact. energy: -0.448 local terms energy: -210.504160 where: bonds (distance) C4'-P energy: -31.328 bonds (distance) P-C4' energy: -33.927 flat angles C4'-P-C4' energy: -46.508 flat angles P-C4'-P energy: -36.706 tors. eta vs tors. theta energy: -62.035 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -738.969575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.969575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.506632 (E_RNA) where: Base-Base interactions energy: -530.185 where: short stacking energy: -204.798 Base-Backbone interact. energy: -0.740 local terms energy: -208.581058 where: bonds (distance) C4'-P energy: -44.689 bonds (distance) P-C4' energy: -33.668 flat angles C4'-P-C4' energy: -46.176 flat angles P-C4'-P energy: -32.488 tors. eta vs tors. theta energy: -51.561 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -706.343963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.343963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.037702 (E_RNA) where: Base-Base interactions energy: -510.732 where: short stacking energy: -200.325 Base-Backbone interact. energy: 0.776 local terms energy: -197.081768 where: bonds (distance) C4'-P energy: -26.361 bonds (distance) P-C4' energy: -49.894 flat angles C4'-P-C4' energy: -46.906 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -49.299 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -688.584866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.584866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.123918 (E_RNA) where: Base-Base interactions energy: -497.135 where: short stacking energy: -217.353 Base-Backbone interact. energy: 3.039 local terms energy: -195.028205 where: bonds (distance) C4'-P energy: -39.450 bonds (distance) P-C4' energy: -41.238 flat angles C4'-P-C4' energy: -36.314 flat angles P-C4'-P energy: -27.613 tors. eta vs tors. theta energy: -50.413 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -904.162091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.162091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.724453 (E_RNA) where: Base-Base interactions energy: -641.595 where: short stacking energy: -258.801 Base-Backbone interact. energy: -0.385 local terms energy: -262.744560 where: bonds (distance) C4'-P energy: -53.678 bonds (distance) P-C4' energy: -48.822 flat angles C4'-P-C4' energy: -52.215 flat angles P-C4'-P energy: -36.444 tors. eta vs tors. theta energy: -71.585 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -872.100795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.100795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.538220 (E_RNA) where: Base-Base interactions energy: -611.703 where: short stacking energy: -227.366 Base-Backbone interact. energy: -1.986 local terms energy: -259.848980 where: bonds (distance) C4'-P energy: -58.542 bonds (distance) P-C4' energy: -42.415 flat angles C4'-P-C4' energy: -51.644 flat angles P-C4'-P energy: -43.523 tors. eta vs tors. theta energy: -63.726 Dist. restrs. and SS energy: 1.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -839.828434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.828434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.487068 (E_RNA) where: Base-Base interactions energy: -590.522 where: short stacking energy: -241.286 Base-Backbone interact. energy: -1.285 local terms energy: -248.679427 where: bonds (distance) C4'-P energy: -49.313 bonds (distance) P-C4' energy: -44.077 flat angles C4'-P-C4' energy: -58.295 flat angles P-C4'-P energy: -37.473 tors. eta vs tors. theta energy: -59.521 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -813.135472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.135472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.854286 (E_RNA) where: Base-Base interactions energy: -567.256 where: short stacking energy: -246.532 Base-Backbone interact. energy: 0.424 local terms energy: -247.021627 where: bonds (distance) C4'-P energy: -43.257 bonds (distance) P-C4' energy: -51.190 flat angles C4'-P-C4' energy: -52.702 flat angles P-C4'-P energy: -33.859 tors. eta vs tors. theta energy: -66.014 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -797.379184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.379184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.707487 (E_RNA) where: Base-Base interactions energy: -575.144 where: short stacking energy: -243.441 Base-Backbone interact. energy: -1.446 local terms energy: -221.116902 where: bonds (distance) C4'-P energy: -41.142 bonds (distance) P-C4' energy: -43.271 flat angles C4'-P-C4' energy: -49.436 flat angles P-C4'-P energy: -26.857 tors. eta vs tors. theta energy: -60.412 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -787.669813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.669813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.157144 (E_RNA) where: Base-Base interactions energy: -563.034 where: short stacking energy: -229.685 Base-Backbone interact. energy: 0.952 local terms energy: -226.074884 where: bonds (distance) C4'-P energy: -50.798 bonds (distance) P-C4' energy: -33.255 flat angles C4'-P-C4' energy: -56.207 flat angles P-C4'-P energy: -33.831 tors. eta vs tors. theta energy: -51.984 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -771.898222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.898222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.510343 (E_RNA) where: Base-Base interactions energy: -545.981 where: short stacking energy: -222.337 Base-Backbone interact. energy: 0.466 local terms energy: -226.995265 where: bonds (distance) C4'-P energy: -41.173 bonds (distance) P-C4' energy: -47.673 flat angles C4'-P-C4' energy: -50.619 flat angles P-C4'-P energy: -26.667 tors. eta vs tors. theta energy: -60.863 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -736.664043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.664043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.915208 (E_RNA) where: Base-Base interactions energy: -520.792 where: short stacking energy: -207.592 Base-Backbone interact. energy: -1.496 local terms energy: -214.628131 where: bonds (distance) C4'-P energy: -42.188 bonds (distance) P-C4' energy: -47.579 flat angles C4'-P-C4' energy: -46.495 flat angles P-C4'-P energy: -26.451 tors. eta vs tors. theta energy: -51.916 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -674.521131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.521131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.193037 (E_RNA) where: Base-Base interactions energy: -485.284 where: short stacking energy: -196.853 Base-Backbone interact. energy: 1.913 local terms energy: -191.822316 where: bonds (distance) C4'-P energy: -27.728 bonds (distance) P-C4' energy: -37.574 flat angles C4'-P-C4' energy: -39.688 flat angles P-C4'-P energy: -44.139 tors. eta vs tors. theta energy: -42.693 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -705.915004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.915004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.160017 (E_RNA) where: Base-Base interactions energy: -501.209 where: short stacking energy: -207.361 Base-Backbone interact. energy: -1.306 local terms energy: -203.645743 where: bonds (distance) C4'-P energy: -26.287 bonds (distance) P-C4' energy: -42.773 flat angles C4'-P-C4' energy: -56.298 flat angles P-C4'-P energy: -28.736 tors. eta vs tors. theta energy: -49.552 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -920.897401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.897401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.213229 (E_RNA) where: Base-Base interactions energy: -675.968 where: short stacking energy: -269.336 Base-Backbone interact. energy: -1.089 local terms energy: -245.155817 where: bonds (distance) C4'-P energy: -44.832 bonds (distance) P-C4' energy: -50.480 flat angles C4'-P-C4' energy: -45.636 flat angles P-C4'-P energy: -27.840 tors. eta vs tors. theta energy: -76.368 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -880.106724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.106724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.287674 (E_RNA) where: Base-Base interactions energy: -625.612 where: short stacking energy: -237.454 Base-Backbone interact. energy: -2.435 local terms energy: -253.240558 where: bonds (distance) C4'-P energy: -47.415 bonds (distance) P-C4' energy: -56.222 flat angles C4'-P-C4' energy: -51.001 flat angles P-C4'-P energy: -31.266 tors. eta vs tors. theta energy: -67.337 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -877.124712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.124712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.380603 (E_RNA) where: Base-Base interactions energy: -632.028 where: short stacking energy: -263.270 Base-Backbone interact. energy: 7.409 local terms energy: -252.761568 where: bonds (distance) C4'-P energy: -44.049 bonds (distance) P-C4' energy: -48.166 flat angles C4'-P-C4' energy: -51.263 flat angles P-C4'-P energy: -41.856 tors. eta vs tors. theta energy: -67.427 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -831.155431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.155431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.135523 (E_RNA) where: Base-Base interactions energy: -591.613 where: short stacking energy: -233.386 Base-Backbone interact. energy: 0.344 local terms energy: -240.866704 where: bonds (distance) C4'-P energy: -46.768 bonds (distance) P-C4' energy: -47.830 flat angles C4'-P-C4' energy: -47.930 flat angles P-C4'-P energy: -33.675 tors. eta vs tors. theta energy: -64.664 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -808.496380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.496380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.207149 (E_RNA) where: Base-Base interactions energy: -568.876 where: short stacking energy: -246.873 Base-Backbone interact. energy: -0.866 local terms energy: -240.465138 where: bonds (distance) C4'-P energy: -39.903 bonds (distance) P-C4' energy: -47.139 flat angles C4'-P-C4' energy: -52.329 flat angles P-C4'-P energy: -30.413 tors. eta vs tors. theta energy: -70.681 Dist. restrs. and SS energy: 1.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -793.672789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.672789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.556405 (E_RNA) where: Base-Base interactions energy: -556.724 where: short stacking energy: -232.068 Base-Backbone interact. energy: -1.033 local terms energy: -236.799435 where: bonds (distance) C4'-P energy: -47.205 bonds (distance) P-C4' energy: -35.664 flat angles C4'-P-C4' energy: -51.757 flat angles P-C4'-P energy: -34.960 tors. eta vs tors. theta energy: -67.214 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -754.453091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.453091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.075336 (E_RNA) where: Base-Base interactions energy: -527.020 where: short stacking energy: -217.244 Base-Backbone interact. energy: 0.628 local terms energy: -228.683254 where: bonds (distance) C4'-P energy: -39.945 bonds (distance) P-C4' energy: -53.026 flat angles C4'-P-C4' energy: -48.199 flat angles P-C4'-P energy: -33.036 tors. eta vs tors. theta energy: -54.478 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -729.228700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.228700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.992770 (E_RNA) where: Base-Base interactions energy: -519.044 where: short stacking energy: -217.179 Base-Backbone interact. energy: -0.066 local terms energy: -210.882781 where: bonds (distance) C4'-P energy: -49.243 bonds (distance) P-C4' energy: -43.168 flat angles C4'-P-C4' energy: -48.804 flat angles P-C4'-P energy: -18.991 tors. eta vs tors. theta energy: -50.678 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -698.347798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.347798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.007182 (E_RNA) where: Base-Base interactions energy: -505.552 where: short stacking energy: -197.354 Base-Backbone interact. energy: -0.718 local terms energy: -192.736824 where: bonds (distance) C4'-P energy: -42.717 bonds (distance) P-C4' energy: -30.584 flat angles C4'-P-C4' energy: -39.771 flat angles P-C4'-P energy: -32.687 tors. eta vs tors. theta energy: -46.978 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -676.444649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.444649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.149603 (E_RNA) where: Base-Base interactions energy: -478.934 where: short stacking energy: -188.537 Base-Backbone interact. energy: -0.585 local terms energy: -197.631140 where: bonds (distance) C4'-P energy: -41.952 bonds (distance) P-C4' energy: -36.440 flat angles C4'-P-C4' energy: -44.672 flat angles P-C4'-P energy: -33.752 tors. eta vs tors. theta energy: -40.814 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -912.231286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.231286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.750311 (E_RNA) where: Base-Base interactions energy: -658.294 where: short stacking energy: -263.138 Base-Backbone interact. energy: -0.223 local terms energy: -254.233245 where: bonds (distance) C4'-P energy: -41.292 bonds (distance) P-C4' energy: -48.362 flat angles C4'-P-C4' energy: -52.616 flat angles P-C4'-P energy: -42.064 tors. eta vs tors. theta energy: -69.899 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -865.360195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.360195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.668976 (E_RNA) where: Base-Base interactions energy: -609.228 where: short stacking energy: -266.662 Base-Backbone interact. energy: 0.886 local terms energy: -258.327085 where: bonds (distance) C4'-P energy: -55.330 bonds (distance) P-C4' energy: -39.607 flat angles C4'-P-C4' energy: -54.242 flat angles P-C4'-P energy: -35.342 tors. eta vs tors. theta energy: -73.806 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -842.022881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.022881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.273600 (E_RNA) where: Base-Base interactions energy: -602.394 where: short stacking energy: -237.114 Base-Backbone interact. energy: -2.012 local terms energy: -237.868497 where: bonds (distance) C4'-P energy: -48.825 bonds (distance) P-C4' energy: -47.554 flat angles C4'-P-C4' energy: -40.203 flat angles P-C4'-P energy: -38.153 tors. eta vs tors. theta energy: -63.134 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -809.843016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.843016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.667002 (E_RNA) where: Base-Base interactions energy: -583.971 where: short stacking energy: -237.480 Base-Backbone interact. energy: -2.246 local terms energy: -224.449683 where: bonds (distance) C4'-P energy: -42.584 bonds (distance) P-C4' energy: -36.936 flat angles C4'-P-C4' energy: -49.617 flat angles P-C4'-P energy: -34.222 tors. eta vs tors. theta energy: -61.090 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -824.875040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.875040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.652231 (E_RNA) where: Base-Base interactions energy: -600.033 where: short stacking energy: -242.895 Base-Backbone interact. energy: -2.014 local terms energy: -223.604876 where: bonds (distance) C4'-P energy: -43.471 bonds (distance) P-C4' energy: -39.839 flat angles C4'-P-C4' energy: -50.376 flat angles P-C4'-P energy: -28.824 tors. eta vs tors. theta energy: -61.095 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -743.735651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.735651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.822063 (E_RNA) where: Base-Base interactions energy: -522.830 where: short stacking energy: -211.611 Base-Backbone interact. energy: -0.201 local terms energy: -222.790854 where: bonds (distance) C4'-P energy: -37.522 bonds (distance) P-C4' energy: -45.350 flat angles C4'-P-C4' energy: -53.842 flat angles P-C4'-P energy: -28.257 tors. eta vs tors. theta energy: -57.820 Dist. restrs. and SS energy: 2.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -783.186845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.186845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.631758 (E_RNA) where: Base-Base interactions energy: -558.051 where: short stacking energy: -224.034 Base-Backbone interact. energy: -0.368 local terms energy: -225.212559 where: bonds (distance) C4'-P energy: -41.160 bonds (distance) P-C4' energy: -43.153 flat angles C4'-P-C4' energy: -45.915 flat angles P-C4'-P energy: -32.415 tors. eta vs tors. theta energy: -62.571 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -715.773467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.773467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.142126 (E_RNA) where: Base-Base interactions energy: -503.638 where: short stacking energy: -198.689 Base-Backbone interact. energy: -0.356 local terms energy: -212.147800 where: bonds (distance) C4'-P energy: -37.296 bonds (distance) P-C4' energy: -48.068 flat angles C4'-P-C4' energy: -39.163 flat angles P-C4'-P energy: -32.084 tors. eta vs tors. theta energy: -55.537 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -688.268739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.268739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.765963 (E_RNA) where: Base-Base interactions energy: -495.414 where: short stacking energy: -193.263 Base-Backbone interact. energy: -1.255 local terms energy: -192.096766 where: bonds (distance) C4'-P energy: -37.779 bonds (distance) P-C4' energy: -36.700 flat angles C4'-P-C4' energy: -44.038 flat angles P-C4'-P energy: -28.230 tors. eta vs tors. theta energy: -45.350 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -658.731757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.731757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.990788 (E_RNA) where: Base-Base interactions energy: -486.009 where: short stacking energy: -198.931 Base-Backbone interact. energy: 2.637 local terms energy: -175.618395 where: bonds (distance) C4'-P energy: -35.315 bonds (distance) P-C4' energy: -42.133 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -16.149 tors. eta vs tors. theta energy: -49.539 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -912.870302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.870302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.121562 (E_RNA) where: Base-Base interactions energy: -652.000 where: short stacking energy: -260.641 Base-Backbone interact. energy: -1.267 local terms energy: -259.854709 where: bonds (distance) C4'-P energy: -46.463 bonds (distance) P-C4' energy: -52.616 flat angles C4'-P-C4' energy: -55.597 flat angles P-C4'-P energy: -34.432 tors. eta vs tors. theta energy: -70.746 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -878.924075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.924075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.446045 (E_RNA) where: Base-Base interactions energy: -621.574 where: short stacking energy: -268.324 Base-Backbone interact. energy: -0.954 local terms energy: -257.917408 where: bonds (distance) C4'-P energy: -48.894 bonds (distance) P-C4' energy: -51.169 flat angles C4'-P-C4' energy: -54.310 flat angles P-C4'-P energy: -30.584 tors. eta vs tors. theta energy: -72.960 Dist. restrs. and SS energy: 1.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -854.593861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.593861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.167937 (E_RNA) where: Base-Base interactions energy: -591.751 where: short stacking energy: -250.480 Base-Backbone interact. energy: -0.500 local terms energy: -262.916548 where: bonds (distance) C4'-P energy: -48.103 bonds (distance) P-C4' energy: -49.591 flat angles C4'-P-C4' energy: -58.422 flat angles P-C4'-P energy: -40.808 tors. eta vs tors. theta energy: -65.992 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -817.584436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.584436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.870264 (E_RNA) where: Base-Base interactions energy: -569.777 where: short stacking energy: -230.838 Base-Backbone interact. energy: -0.167 local terms energy: -247.926777 where: bonds (distance) C4'-P energy: -38.227 bonds (distance) P-C4' energy: -53.352 flat angles C4'-P-C4' energy: -57.554 flat angles P-C4'-P energy: -32.352 tors. eta vs tors. theta energy: -66.442 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -799.843072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.843072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.398528 (E_RNA) where: Base-Base interactions energy: -574.570 where: short stacking energy: -237.401 Base-Backbone interact. energy: -1.885 local terms energy: -223.942899 where: bonds (distance) C4'-P energy: -42.892 bonds (distance) P-C4' energy: -41.929 flat angles C4'-P-C4' energy: -47.487 flat angles P-C4'-P energy: -30.889 tors. eta vs tors. theta energy: -60.745 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -766.595501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.595501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.905859 (E_RNA) where: Base-Base interactions energy: -550.851 where: short stacking energy: -219.132 Base-Backbone interact. energy: -0.754 local terms energy: -215.301051 where: bonds (distance) C4'-P energy: -43.577 bonds (distance) P-C4' energy: -44.144 flat angles C4'-P-C4' energy: -48.738 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -55.006 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -767.994684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.994684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.180008 (E_RNA) where: Base-Base interactions energy: -547.588 where: short stacking energy: -223.158 Base-Backbone interact. energy: -0.606 local terms energy: -220.986340 where: bonds (distance) C4'-P energy: -47.024 bonds (distance) P-C4' energy: -41.993 flat angles C4'-P-C4' energy: -46.563 flat angles P-C4'-P energy: -30.493 tors. eta vs tors. theta energy: -54.914 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -746.353145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.353145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.617746 (E_RNA) where: Base-Base interactions energy: -520.941 where: short stacking energy: -204.095 Base-Backbone interact. energy: -0.745 local terms energy: -224.931799 where: bonds (distance) C4'-P energy: -32.282 bonds (distance) P-C4' energy: -44.841 flat angles C4'-P-C4' energy: -60.326 flat angles P-C4'-P energy: -31.839 tors. eta vs tors. theta energy: -55.643 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -708.979063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.979063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.429268 (E_RNA) where: Base-Base interactions energy: -514.045 where: short stacking energy: -224.159 Base-Backbone interact. energy: 2.025 local terms energy: -197.409523 where: bonds (distance) C4'-P energy: -35.730 bonds (distance) P-C4' energy: -35.032 flat angles C4'-P-C4' energy: -48.174 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: -53.671 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -671.224329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.224329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.728150 (E_RNA) where: Base-Base interactions energy: -475.510 where: short stacking energy: -191.375 Base-Backbone interact. energy: -0.525 local terms energy: -195.693223 where: bonds (distance) C4'-P energy: -31.677 bonds (distance) P-C4' energy: -48.687 flat angles C4'-P-C4' energy: -45.203 flat angles P-C4'-P energy: -29.890 tors. eta vs tors. theta energy: -40.238 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -904.614252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.614252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.125496 (E_RNA) where: Base-Base interactions energy: -643.693 where: short stacking energy: -261.231 Base-Backbone interact. energy: -1.189 local terms energy: -260.243534 where: bonds (distance) C4'-P energy: -45.210 bonds (distance) P-C4' energy: -49.761 flat angles C4'-P-C4' energy: -52.495 flat angles P-C4'-P energy: -41.386 tors. eta vs tors. theta energy: -71.391 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -871.007612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.007612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.255170 (E_RNA) where: Base-Base interactions energy: -616.681 where: short stacking energy: -258.572 Base-Backbone interact. energy: -1.059 local terms energy: -254.515430 where: bonds (distance) C4'-P energy: -43.943 bonds (distance) P-C4' energy: -54.712 flat angles C4'-P-C4' energy: -54.553 flat angles P-C4'-P energy: -34.543 tors. eta vs tors. theta energy: -66.764 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -858.178038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.178038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.002717 (E_RNA) where: Base-Base interactions energy: -611.304 where: short stacking energy: -259.915 Base-Backbone interact. energy: -1.056 local terms energy: -246.642606 where: bonds (distance) C4'-P energy: -47.671 bonds (distance) P-C4' energy: -49.645 flat angles C4'-P-C4' energy: -49.334 flat angles P-C4'-P energy: -30.073 tors. eta vs tors. theta energy: -69.920 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -818.312961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.312961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.835157 (E_RNA) where: Base-Base interactions energy: -577.338 where: short stacking energy: -230.483 Base-Backbone interact. energy: -1.248 local terms energy: -240.250100 where: bonds (distance) C4'-P energy: -43.409 bonds (distance) P-C4' energy: -50.951 flat angles C4'-P-C4' energy: -53.651 flat angles P-C4'-P energy: -29.423 tors. eta vs tors. theta energy: -62.817 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -794.659452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.659452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.644236 (E_RNA) where: Base-Base interactions energy: -577.574 where: short stacking energy: -225.529 Base-Backbone interact. energy: 0.622 local terms energy: -218.692088 where: bonds (distance) C4'-P energy: -39.949 bonds (distance) P-C4' energy: -49.494 flat angles C4'-P-C4' energy: -43.569 flat angles P-C4'-P energy: -35.172 tors. eta vs tors. theta energy: -50.507 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -761.052509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.052509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.163515 (E_RNA) where: Base-Base interactions energy: -546.564 where: short stacking energy: -219.617 Base-Backbone interact. energy: -0.212 local terms energy: -216.387915 where: bonds (distance) C4'-P energy: -38.510 bonds (distance) P-C4' energy: -43.081 flat angles C4'-P-C4' energy: -55.916 flat angles P-C4'-P energy: -25.163 tors. eta vs tors. theta energy: -53.718 Dist. restrs. and SS energy: 2.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -757.433872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.433872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.921136 (E_RNA) where: Base-Base interactions energy: -551.300 where: short stacking energy: -234.050 Base-Backbone interact. energy: -0.852 local terms energy: -206.769298 where: bonds (distance) C4'-P energy: -31.825 bonds (distance) P-C4' energy: -44.265 flat angles C4'-P-C4' energy: -42.288 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: -63.907 Dist. restrs. and SS energy: 1.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -747.084587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.084587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.386369 (E_RNA) where: Base-Base interactions energy: -516.642 where: short stacking energy: -214.830 Base-Backbone interact. energy: -0.555 local terms energy: -230.189564 where: bonds (distance) C4'-P energy: -43.330 bonds (distance) P-C4' energy: -49.418 flat angles C4'-P-C4' energy: -49.279 flat angles P-C4'-P energy: -31.237 tors. eta vs tors. theta energy: -56.926 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -695.012759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.012759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.870631 (E_RNA) where: Base-Base interactions energy: -482.374 where: short stacking energy: -192.616 Base-Backbone interact. energy: 0.467 local terms energy: -213.963489 where: bonds (distance) C4'-P energy: -51.044 bonds (distance) P-C4' energy: -44.481 flat angles C4'-P-C4' energy: -39.566 flat angles P-C4'-P energy: -29.613 tors. eta vs tors. theta energy: -49.259 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -655.245181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.245181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.607648 (E_RNA) where: Base-Base interactions energy: -472.815 where: short stacking energy: -183.024 Base-Backbone interact. energy: -0.865 local terms energy: -181.927611 where: bonds (distance) C4'-P energy: -38.883 bonds (distance) P-C4' energy: -34.477 flat angles C4'-P-C4' energy: -41.530 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -42.903 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -884.407903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.407903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.523804 (E_RNA) where: Base-Base interactions energy: -638.606 where: short stacking energy: -253.533 Base-Backbone interact. energy: -3.164 local terms energy: -242.753616 where: bonds (distance) C4'-P energy: -49.186 bonds (distance) P-C4' energy: -44.084 flat angles C4'-P-C4' energy: -55.934 flat angles P-C4'-P energy: -34.397 tors. eta vs tors. theta energy: -59.153 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -894.011201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.011201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.989674 (E_RNA) where: Base-Base interactions energy: -643.659 where: short stacking energy: -268.512 Base-Backbone interact. energy: -0.764 local terms energy: -250.567193 where: bonds (distance) C4'-P energy: -52.083 bonds (distance) P-C4' energy: -48.375 flat angles C4'-P-C4' energy: -50.328 flat angles P-C4'-P energy: -31.966 tors. eta vs tors. theta energy: -67.816 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -841.206507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.206507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.642147 (E_RNA) where: Base-Base interactions energy: -595.817 where: short stacking energy: -248.926 Base-Backbone interact. energy: -1.949 local terms energy: -243.876082 where: bonds (distance) C4'-P energy: -43.267 bonds (distance) P-C4' energy: -53.475 flat angles C4'-P-C4' energy: -52.897 flat angles P-C4'-P energy: -31.473 tors. eta vs tors. theta energy: -62.764 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -827.186652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.186652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.257873 (E_RNA) where: Base-Base interactions energy: -580.461 where: short stacking energy: -238.651 Base-Backbone interact. energy: -0.596 local terms energy: -247.200749 where: bonds (distance) C4'-P energy: -45.994 bonds (distance) P-C4' energy: -54.992 flat angles C4'-P-C4' energy: -50.165 flat angles P-C4'-P energy: -35.716 tors. eta vs tors. theta energy: -60.333 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -765.971386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.971386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.409571 (E_RNA) where: Base-Base interactions energy: -532.990 where: short stacking energy: -216.227 Base-Backbone interact. energy: -0.586 local terms energy: -232.834168 where: bonds (distance) C4'-P energy: -43.042 bonds (distance) P-C4' energy: -41.587 flat angles C4'-P-C4' energy: -48.533 flat angles P-C4'-P energy: -44.899 tors. eta vs tors. theta energy: -54.774 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -783.155611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.155611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.750276 (E_RNA) where: Base-Base interactions energy: -546.371 where: short stacking energy: -220.328 Base-Backbone interact. energy: -1.212 local terms energy: -236.167119 where: bonds (distance) C4'-P energy: -53.272 bonds (distance) P-C4' energy: -45.539 flat angles C4'-P-C4' energy: -50.885 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -62.105 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -753.465111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.465111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.181119 (E_RNA) where: Base-Base interactions energy: -524.987 where: short stacking energy: -217.842 Base-Backbone interact. energy: -0.360 local terms energy: -230.834532 where: bonds (distance) C4'-P energy: -48.800 bonds (distance) P-C4' energy: -47.549 flat angles C4'-P-C4' energy: -47.277 flat angles P-C4'-P energy: -27.706 tors. eta vs tors. theta energy: -59.503 Dist. restrs. and SS energy: 2.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -746.397784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.397784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.161028 (E_RNA) where: Base-Base interactions energy: -548.838 where: short stacking energy: -220.856 Base-Backbone interact. energy: -0.375 local terms energy: -197.948512 where: bonds (distance) C4'-P energy: -34.937 bonds (distance) P-C4' energy: -37.892 flat angles C4'-P-C4' energy: -48.137 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: -58.640 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -687.059452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.059452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.436929 (E_RNA) where: Base-Base interactions energy: -497.270 where: short stacking energy: -199.575 Base-Backbone interact. energy: -0.956 local terms energy: -189.211421 where: bonds (distance) C4'-P energy: -30.994 bonds (distance) P-C4' energy: -38.815 flat angles C4'-P-C4' energy: -43.211 flat angles P-C4'-P energy: -33.034 tors. eta vs tors. theta energy: -43.158 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -657.958806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.958806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.453630 (E_RNA) where: Base-Base interactions energy: -463.786 where: short stacking energy: -189.538 Base-Backbone interact. energy: -0.286 local terms energy: -194.381553 where: bonds (distance) C4'-P energy: -38.667 bonds (distance) P-C4' energy: -40.694 flat angles C4'-P-C4' energy: -40.807 flat angles P-C4'-P energy: -35.342 tors. eta vs tors. theta energy: -38.871 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -906.258435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.258435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.488557 (E_RNA) where: Base-Base interactions energy: -642.734 where: short stacking energy: -270.186 Base-Backbone interact. energy: -0.810 local terms energy: -262.944147 where: bonds (distance) C4'-P energy: -44.851 bonds (distance) P-C4' energy: -49.571 flat angles C4'-P-C4' energy: -55.611 flat angles P-C4'-P energy: -41.761 tors. eta vs tors. theta energy: -71.150 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -890.600586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.600586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.980183 (E_RNA) where: Base-Base interactions energy: -638.569 where: short stacking energy: -248.303 Base-Backbone interact. energy: -1.460 local terms energy: -250.951198 where: bonds (distance) C4'-P energy: -46.163 bonds (distance) P-C4' energy: -49.533 flat angles C4'-P-C4' energy: -53.907 flat angles P-C4'-P energy: -27.633 tors. eta vs tors. theta energy: -73.716 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -827.674646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.674646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.105648 (E_RNA) where: Base-Base interactions energy: -584.680 where: short stacking energy: -237.755 Base-Backbone interact. energy: -3.377 local terms energy: -240.048571 where: bonds (distance) C4'-P energy: -44.282 bonds (distance) P-C4' energy: -45.023 flat angles C4'-P-C4' energy: -51.640 flat angles P-C4'-P energy: -36.686 tors. eta vs tors. theta energy: -62.418 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -793.505364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.505364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.721766 (E_RNA) where: Base-Base interactions energy: -561.329 where: short stacking energy: -227.845 Base-Backbone interact. energy: -0.534 local terms energy: -232.858455 where: bonds (distance) C4'-P energy: -34.396 bonds (distance) P-C4' energy: -50.511 flat angles C4'-P-C4' energy: -60.690 flat angles P-C4'-P energy: -28.409 tors. eta vs tors. theta energy: -58.852 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -803.659875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.659875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.017276 (E_RNA) where: Base-Base interactions energy: -577.298 where: short stacking energy: -224.258 Base-Backbone interact. energy: -1.177 local terms energy: -225.541925 where: bonds (distance) C4'-P energy: -42.532 bonds (distance) P-C4' energy: -33.156 flat angles C4'-P-C4' energy: -52.928 flat angles P-C4'-P energy: -40.691 tors. eta vs tors. theta energy: -56.235 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -803.788420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.788420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.700824 (E_RNA) where: Base-Base interactions energy: -587.368 where: short stacking energy: -233.019 Base-Backbone interact. energy: -1.741 local terms energy: -215.592110 where: bonds (distance) C4'-P energy: -35.870 bonds (distance) P-C4' energy: -46.585 flat angles C4'-P-C4' energy: -46.716 flat angles P-C4'-P energy: -20.346 tors. eta vs tors. theta energy: -66.075 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -759.717497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.717497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.727146 (E_RNA) where: Base-Base interactions energy: -556.460 where: short stacking energy: -230.177 Base-Backbone interact. energy: 0.205 local terms energy: -204.471780 where: bonds (distance) C4'-P energy: -40.895 bonds (distance) P-C4' energy: -29.154 flat angles C4'-P-C4' energy: -43.305 flat angles P-C4'-P energy: -29.991 tors. eta vs tors. theta energy: -61.127 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -737.313271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.313271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.890186 (E_RNA) where: Base-Base interactions energy: -538.012 where: short stacking energy: -218.245 Base-Backbone interact. energy: -1.210 local terms energy: -198.667670 where: bonds (distance) C4'-P energy: -35.939 bonds (distance) P-C4' energy: -32.223 flat angles C4'-P-C4' energy: -45.698 flat angles P-C4'-P energy: -26.382 tors. eta vs tors. theta energy: -58.427 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -703.808147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.808147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.364311 (E_RNA) where: Base-Base interactions energy: -493.935 where: short stacking energy: -206.234 Base-Backbone interact. energy: -0.957 local terms energy: -209.471694 where: bonds (distance) C4'-P energy: -33.784 bonds (distance) P-C4' energy: -42.585 flat angles C4'-P-C4' energy: -49.574 flat angles P-C4'-P energy: -31.740 tors. eta vs tors. theta energy: -51.788 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -659.392389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.392389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.347036 (E_RNA) where: Base-Base interactions energy: -467.034 where: short stacking energy: -201.351 Base-Backbone interact. energy: 1.620 local terms energy: -195.932328 where: bonds (distance) C4'-P energy: -37.907 bonds (distance) P-C4' energy: -45.945 flat angles C4'-P-C4' energy: -39.416 flat angles P-C4'-P energy: -27.873 tors. eta vs tors. theta energy: -44.792 Dist. restrs. and SS energy: 1.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -912.606445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.606445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.871637 (E_RNA) where: Base-Base interactions energy: -638.956 where: short stacking energy: -272.490 Base-Backbone interact. energy: -1.754 local terms energy: -272.161996 where: bonds (distance) C4'-P energy: -47.871 bonds (distance) P-C4' energy: -54.825 flat angles C4'-P-C4' energy: -55.156 flat angles P-C4'-P energy: -42.835 tors. eta vs tors. theta energy: -71.475 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -889.915068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.915068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.225200 (E_RNA) where: Base-Base interactions energy: -634.294 where: short stacking energy: -248.025 Base-Backbone interact. energy: -0.926 local terms energy: -255.005478 where: bonds (distance) C4'-P energy: -48.352 bonds (distance) P-C4' energy: -52.165 flat angles C4'-P-C4' energy: -52.198 flat angles P-C4'-P energy: -40.814 tors. eta vs tors. theta energy: -61.475 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -837.558856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.558856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.204985 (E_RNA) where: Base-Base interactions energy: -608.162 where: short stacking energy: -254.837 Base-Backbone interact. energy: -1.728 local terms energy: -228.314816 where: bonds (distance) C4'-P energy: -32.184 bonds (distance) P-C4' energy: -46.401 flat angles C4'-P-C4' energy: -49.547 flat angles P-C4'-P energy: -37.124 tors. eta vs tors. theta energy: -63.058 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -816.528874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.528874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.828549 (E_RNA) where: Base-Base interactions energy: -568.618 where: short stacking energy: -235.317 Base-Backbone interact. energy: -0.155 local terms energy: -250.055802 where: bonds (distance) C4'-P energy: -46.728 bonds (distance) P-C4' energy: -47.925 flat angles C4'-P-C4' energy: -50.277 flat angles P-C4'-P energy: -40.389 tors. eta vs tors. theta energy: -64.737 Dist. restrs. and SS energy: 2.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -811.627082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.627082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.893149 (E_RNA) where: Base-Base interactions energy: -569.966 where: short stacking energy: -216.956 Base-Backbone interact. energy: -0.661 local terms energy: -241.266075 where: bonds (distance) C4'-P energy: -42.096 bonds (distance) P-C4' energy: -49.293 flat angles C4'-P-C4' energy: -46.600 flat angles P-C4'-P energy: -35.260 tors. eta vs tors. theta energy: -68.018 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -793.065833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.065833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.870858 (E_RNA) where: Base-Base interactions energy: -576.124 where: short stacking energy: -221.797 Base-Backbone interact. energy: 1.883 local terms energy: -219.629913 where: bonds (distance) C4'-P energy: -41.925 bonds (distance) P-C4' energy: -41.614 flat angles C4'-P-C4' energy: -47.553 flat angles P-C4'-P energy: -32.424 tors. eta vs tors. theta energy: -56.115 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -739.022239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.022239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.488490 (E_RNA) where: Base-Base interactions energy: -529.746 where: short stacking energy: -201.836 Base-Backbone interact. energy: 1.175 local terms energy: -210.917911 where: bonds (distance) C4'-P energy: -44.964 bonds (distance) P-C4' energy: -42.859 flat angles C4'-P-C4' energy: -49.070 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -48.705 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -717.305277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.305277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.842825 (E_RNA) where: Base-Base interactions energy: -504.546 where: short stacking energy: -201.398 Base-Backbone interact. energy: -1.163 local terms energy: -216.133681 where: bonds (distance) C4'-P energy: -39.831 bonds (distance) P-C4' energy: -41.592 flat angles C4'-P-C4' energy: -51.079 flat angles P-C4'-P energy: -28.472 tors. eta vs tors. theta energy: -55.159 Dist. restrs. and SS energy: 4.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -691.810154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.810154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.489119 (E_RNA) where: Base-Base interactions energy: -485.047 where: short stacking energy: -197.506 Base-Backbone interact. energy: 2.609 local terms energy: -210.051193 where: bonds (distance) C4'-P energy: -41.926 bonds (distance) P-C4' energy: -40.866 flat angles C4'-P-C4' energy: -46.857 flat angles P-C4'-P energy: -26.763 tors. eta vs tors. theta energy: -53.639 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -653.745227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.745227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.925097 (E_RNA) where: Base-Base interactions energy: -478.975 where: short stacking energy: -190.425 Base-Backbone interact. energy: 0.360 local terms energy: -180.309270 where: bonds (distance) C4'-P energy: -28.355 bonds (distance) P-C4' energy: -28.071 flat angles C4'-P-C4' energy: -46.328 flat angles P-C4'-P energy: -39.292 tors. eta vs tors. theta energy: -38.264 Dist. restrs. and SS energy: 5.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -890.449918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.449918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.015272 (E_RNA) where: Base-Base interactions energy: -639.596 where: short stacking energy: -251.502 Base-Backbone interact. energy: -0.578 local terms energy: -250.841449 where: bonds (distance) C4'-P energy: -47.726 bonds (distance) P-C4' energy: -43.505 flat angles C4'-P-C4' energy: -51.740 flat angles P-C4'-P energy: -33.936 tors. eta vs tors. theta energy: -73.935 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -852.751897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.751897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.528460 (E_RNA) where: Base-Base interactions energy: -585.639 where: short stacking energy: -249.786 Base-Backbone interact. energy: 1.379 local terms energy: -269.268283 where: bonds (distance) C4'-P energy: -55.571 bonds (distance) P-C4' energy: -59.539 flat angles C4'-P-C4' energy: -49.135 flat angles P-C4'-P energy: -43.532 tors. eta vs tors. theta energy: -61.491 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -890.587484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.587484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.835553 (E_RNA) where: Base-Base interactions energy: -649.420 where: short stacking energy: -246.185 Base-Backbone interact. energy: 2.001 local terms energy: -243.416562 where: bonds (distance) C4'-P energy: -41.169 bonds (distance) P-C4' energy: -52.462 flat angles C4'-P-C4' energy: -47.789 flat angles P-C4'-P energy: -38.614 tors. eta vs tors. theta energy: -63.382 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -832.156088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.156088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.251519 (E_RNA) where: Base-Base interactions energy: -592.570 where: short stacking energy: -242.123 Base-Backbone interact. energy: -0.522 local terms energy: -240.159550 where: bonds (distance) C4'-P energy: -33.066 bonds (distance) P-C4' energy: -52.612 flat angles C4'-P-C4' energy: -56.819 flat angles P-C4'-P energy: -30.429 tors. eta vs tors. theta energy: -67.233 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -793.366290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.366290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.070810 (E_RNA) where: Base-Base interactions energy: -577.332 where: short stacking energy: -238.125 Base-Backbone interact. energy: -0.259 local terms energy: -216.478991 where: bonds (distance) C4'-P energy: -40.704 bonds (distance) P-C4' energy: -40.850 flat angles C4'-P-C4' energy: -43.258 flat angles P-C4'-P energy: -31.935 tors. eta vs tors. theta energy: -59.732 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -768.415627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.415627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.214145 (E_RNA) where: Base-Base interactions energy: -549.368 where: short stacking energy: -217.376 Base-Backbone interact. energy: 0.850 local terms energy: -221.696213 where: bonds (distance) C4'-P energy: -43.873 bonds (distance) P-C4' energy: -42.796 flat angles C4'-P-C4' energy: -50.049 flat angles P-C4'-P energy: -27.668 tors. eta vs tors. theta energy: -57.311 Dist. restrs. and SS energy: 1.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -753.763966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.763966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.195508 (E_RNA) where: Base-Base interactions energy: -526.765 where: short stacking energy: -210.631 Base-Backbone interact. energy: -0.423 local terms energy: -228.006996 where: bonds (distance) C4'-P energy: -41.387 bonds (distance) P-C4' energy: -51.138 flat angles C4'-P-C4' energy: -47.859 flat angles P-C4'-P energy: -32.443 tors. eta vs tors. theta energy: -55.180 Dist. restrs. and SS energy: 1.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -727.575420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.575420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.522437 (E_RNA) where: Base-Base interactions energy: -505.077 where: short stacking energy: -205.069 Base-Backbone interact. energy: -0.752 local terms energy: -226.693279 where: bonds (distance) C4'-P energy: -36.741 bonds (distance) P-C4' energy: -54.069 flat angles C4'-P-C4' energy: -45.737 flat angles P-C4'-P energy: -35.042 tors. eta vs tors. theta energy: -55.104 Dist. restrs. and SS energy: 4.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -719.760915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.760915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.159099 (E_RNA) where: Base-Base interactions energy: -512.343 where: short stacking energy: -204.713 Base-Backbone interact. energy: -1.900 local terms energy: -205.916207 where: bonds (distance) C4'-P energy: -41.422 bonds (distance) P-C4' energy: -39.283 flat angles C4'-P-C4' energy: -41.901 flat angles P-C4'-P energy: -25.095 tors. eta vs tors. theta energy: -58.216 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -664.007208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.007208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.601403 (E_RNA) where: Base-Base interactions energy: -483.703 where: short stacking energy: -184.927 Base-Backbone interact. energy: -0.387 local terms energy: -180.511345 where: bonds (distance) C4'-P energy: -32.345 bonds (distance) P-C4' energy: -35.258 flat angles C4'-P-C4' energy: -44.888 flat angles P-C4'-P energy: -30.857 tors. eta vs tors. theta energy: -37.163 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -875.694923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.694923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.856445 (E_RNA) where: Base-Base interactions energy: -624.198 where: short stacking energy: -266.561 Base-Backbone interact. energy: -0.422 local terms energy: -252.236597 where: bonds (distance) C4'-P energy: -48.493 bonds (distance) P-C4' energy: -46.639 flat angles C4'-P-C4' energy: -50.916 flat angles P-C4'-P energy: -34.750 tors. eta vs tors. theta energy: -71.438 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -858.477457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.477457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.064826 (E_RNA) where: Base-Base interactions energy: -605.652 where: short stacking energy: -253.317 Base-Backbone interact. energy: -1.348 local terms energy: -252.064840 where: bonds (distance) C4'-P energy: -45.702 bonds (distance) P-C4' energy: -53.739 flat angles C4'-P-C4' energy: -52.703 flat angles P-C4'-P energy: -38.612 tors. eta vs tors. theta energy: -61.309 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -877.169110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.169110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.347787 (E_RNA) where: Base-Base interactions energy: -636.778 where: short stacking energy: -260.908 Base-Backbone interact. energy: 0.716 local terms energy: -241.285101 where: bonds (distance) C4'-P energy: -43.044 bonds (distance) P-C4' energy: -52.016 flat angles C4'-P-C4' energy: -50.966 flat angles P-C4'-P energy: -39.365 tors. eta vs tors. theta energy: -55.894 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -824.136797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.136797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.533048 (E_RNA) where: Base-Base interactions energy: -586.994 where: short stacking energy: -241.237 Base-Backbone interact. energy: -1.872 local terms energy: -235.667015 where: bonds (distance) C4'-P energy: -41.307 bonds (distance) P-C4' energy: -40.257 flat angles C4'-P-C4' energy: -55.364 flat angles P-C4'-P energy: -35.112 tors. eta vs tors. theta energy: -63.626 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -805.313683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.313683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.657828 (E_RNA) where: Base-Base interactions energy: -578.887 where: short stacking energy: -243.098 Base-Backbone interact. energy: -1.643 local terms energy: -225.128049 where: bonds (distance) C4'-P energy: -38.500 bonds (distance) P-C4' energy: -41.859 flat angles C4'-P-C4' energy: -48.491 flat angles P-C4'-P energy: -35.080 tors. eta vs tors. theta energy: -61.198 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -746.531432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.531432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.938936 (E_RNA) where: Base-Base interactions energy: -538.190 where: short stacking energy: -230.264 Base-Backbone interact. energy: -1.062 local terms energy: -207.687509 where: bonds (distance) C4'-P energy: -37.013 bonds (distance) P-C4' energy: -40.083 flat angles C4'-P-C4' energy: -50.270 flat angles P-C4'-P energy: -31.916 tors. eta vs tors. theta energy: -48.405 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -707.841533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.841533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.574053 (E_RNA) where: Base-Base interactions energy: -507.545 where: short stacking energy: -193.196 Base-Backbone interact. energy: -0.403 local terms energy: -203.626740 where: bonds (distance) C4'-P energy: -39.423 bonds (distance) P-C4' energy: -43.365 flat angles C4'-P-C4' energy: -48.737 flat angles P-C4'-P energy: -25.297 tors. eta vs tors. theta energy: -46.805 Dist. restrs. and SS energy: 3.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -724.595374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.595374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.781596 (E_RNA) where: Base-Base interactions energy: -519.663 where: short stacking energy: -211.936 Base-Backbone interact. energy: -0.712 local terms energy: -205.406599 where: bonds (distance) C4'-P energy: -36.124 bonds (distance) P-C4' energy: -36.673 flat angles C4'-P-C4' energy: -49.098 flat angles P-C4'-P energy: -27.867 tors. eta vs tors. theta energy: -55.644 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -692.195171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.195171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.965509 (E_RNA) where: Base-Base interactions energy: -490.483 where: short stacking energy: -196.867 Base-Backbone interact. energy: 2.225 local terms energy: -204.707047 where: bonds (distance) C4'-P energy: -39.443 bonds (distance) P-C4' energy: -42.409 flat angles C4'-P-C4' energy: -45.410 flat angles P-C4'-P energy: -31.905 tors. eta vs tors. theta energy: -45.539 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -674.908447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.908447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.835812 (E_RNA) where: Base-Base interactions energy: -496.374 where: short stacking energy: -193.117 Base-Backbone interact. energy: -0.345 local terms energy: -179.117154 where: bonds (distance) C4'-P energy: -44.157 bonds (distance) P-C4' energy: -25.869 flat angles C4'-P-C4' energy: -47.338 flat angles P-C4'-P energy: -15.350 tors. eta vs tors. theta energy: -46.402 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -896.201405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.201405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.086835 (E_RNA) where: Base-Base interactions energy: -625.453 where: short stacking energy: -251.808 Base-Backbone interact. energy: -0.604 local terms energy: -271.030133 where: bonds (distance) C4'-P energy: -57.531 bonds (distance) P-C4' energy: -54.087 flat angles C4'-P-C4' energy: -55.918 flat angles P-C4'-P energy: -33.163 tors. eta vs tors. theta energy: -70.330 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -900.657730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.657730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.928181 (E_RNA) where: Base-Base interactions energy: -661.611 where: short stacking energy: -275.651 Base-Backbone interact. energy: 0.231 local terms energy: -239.548302 where: bonds (distance) C4'-P energy: -42.623 bonds (distance) P-C4' energy: -49.173 flat angles C4'-P-C4' energy: -51.418 flat angles P-C4'-P energy: -37.299 tors. eta vs tors. theta energy: -59.035 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -835.802284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.802284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.142663 (E_RNA) where: Base-Base interactions energy: -599.706 where: short stacking energy: -246.120 Base-Backbone interact. energy: 1.377 local terms energy: -237.813896 where: bonds (distance) C4'-P energy: -47.164 bonds (distance) P-C4' energy: -46.676 flat angles C4'-P-C4' energy: -48.262 flat angles P-C4'-P energy: -38.789 tors. eta vs tors. theta energy: -56.924 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -812.771778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.771778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.986121 (E_RNA) where: Base-Base interactions energy: -574.060 where: short stacking energy: -243.311 Base-Backbone interact. energy: -1.719 local terms energy: -237.206724 where: bonds (distance) C4'-P energy: -39.928 bonds (distance) P-C4' energy: -52.028 flat angles C4'-P-C4' energy: -44.225 flat angles P-C4'-P energy: -30.458 tors. eta vs tors. theta energy: -70.568 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -819.347781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.347781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.584391 (E_RNA) where: Base-Base interactions energy: -591.534 where: short stacking energy: -246.702 Base-Backbone interact. energy: 2.976 local terms energy: -232.026676 where: bonds (distance) C4'-P energy: -38.539 bonds (distance) P-C4' energy: -52.552 flat angles C4'-P-C4' energy: -49.655 flat angles P-C4'-P energy: -29.193 tors. eta vs tors. theta energy: -62.088 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -746.229598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.229598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.580755 (E_RNA) where: Base-Base interactions energy: -526.027 where: short stacking energy: -198.508 Base-Backbone interact. energy: -0.315 local terms energy: -220.238515 where: bonds (distance) C4'-P energy: -46.065 bonds (distance) P-C4' energy: -43.308 flat angles C4'-P-C4' energy: -46.615 flat angles P-C4'-P energy: -34.812 tors. eta vs tors. theta energy: -49.440 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -754.916719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.916719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.685307 (E_RNA) where: Base-Base interactions energy: -530.820 where: short stacking energy: -234.776 Base-Backbone interact. energy: -1.212 local terms energy: -226.653934 where: bonds (distance) C4'-P energy: -40.859 bonds (distance) P-C4' energy: -38.027 flat angles C4'-P-C4' energy: -50.884 flat angles P-C4'-P energy: -35.039 tors. eta vs tors. theta energy: -61.845 Dist. restrs. and SS energy: 3.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -697.432870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.432870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.772712 (E_RNA) where: Base-Base interactions energy: -501.741 where: short stacking energy: -189.936 Base-Backbone interact. energy: 1.407 local terms energy: -197.439418 where: bonds (distance) C4'-P energy: -38.409 bonds (distance) P-C4' energy: -47.219 flat angles C4'-P-C4' energy: -41.058 flat angles P-C4'-P energy: -31.431 tors. eta vs tors. theta energy: -39.323 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -691.169945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.169945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.771467 (E_RNA) where: Base-Base interactions energy: -507.546 where: short stacking energy: -198.944 Base-Backbone interact. energy: -0.140 local terms energy: -185.085580 where: bonds (distance) C4'-P energy: -36.817 bonds (distance) P-C4' energy: -39.312 flat angles C4'-P-C4' energy: -41.575 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -41.836 Dist. restrs. and SS energy: 1.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -676.897814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.897814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.941634 (E_RNA) where: Base-Base interactions energy: -483.079 where: short stacking energy: -189.020 Base-Backbone interact. energy: 1.089 local terms energy: -195.950657 where: bonds (distance) C4'-P energy: -39.600 bonds (distance) P-C4' energy: -39.438 flat angles C4'-P-C4' energy: -43.335 flat angles P-C4'-P energy: -29.396 tors. eta vs tors. theta energy: -44.183 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -908.423008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.423008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.094501 (E_RNA) where: Base-Base interactions energy: -650.646 where: short stacking energy: -260.705 Base-Backbone interact. energy: -1.544 local terms energy: -256.904185 where: bonds (distance) C4'-P energy: -56.552 bonds (distance) P-C4' energy: -37.611 flat angles C4'-P-C4' energy: -51.646 flat angles P-C4'-P energy: -41.412 tors. eta vs tors. theta energy: -69.685 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -895.057061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.057061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.213885 (E_RNA) where: Base-Base interactions energy: -642.982 where: short stacking energy: -259.305 Base-Backbone interact. energy: 2.187 local terms energy: -254.419154 where: bonds (distance) C4'-P energy: -41.345 bonds (distance) P-C4' energy: -49.734 flat angles C4'-P-C4' energy: -57.234 flat angles P-C4'-P energy: -41.960 tors. eta vs tors. theta energy: -64.147 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -833.202635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.202635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.930974 (E_RNA) where: Base-Base interactions energy: -584.872 where: short stacking energy: -248.407 Base-Backbone interact. energy: -0.547 local terms energy: -248.512778 where: bonds (distance) C4'-P energy: -46.787 bonds (distance) P-C4' energy: -42.787 flat angles C4'-P-C4' energy: -54.444 flat angles P-C4'-P energy: -40.269 tors. eta vs tors. theta energy: -64.227 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -819.900620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.900620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.482549 (E_RNA) where: Base-Base interactions energy: -574.711 where: short stacking energy: -254.426 Base-Backbone interact. energy: -0.342 local terms energy: -245.429716 where: bonds (distance) C4'-P energy: -47.558 bonds (distance) P-C4' energy: -47.725 flat angles C4'-P-C4' energy: -57.791 flat angles P-C4'-P energy: -30.129 tors. eta vs tors. theta energy: -62.227 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -774.886758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.886758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.091026 (E_RNA) where: Base-Base interactions energy: -558.808 where: short stacking energy: -237.365 Base-Backbone interact. energy: -1.650 local terms energy: -214.633073 where: bonds (distance) C4'-P energy: -30.771 bonds (distance) P-C4' energy: -44.109 flat angles C4'-P-C4' energy: -50.415 flat angles P-C4'-P energy: -32.053 tors. eta vs tors. theta energy: -57.285 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -782.146902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.146902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.405098 (E_RNA) where: Base-Base interactions energy: -561.701 where: short stacking energy: -228.299 Base-Backbone interact. energy: 4.289 local terms energy: -224.993955 where: bonds (distance) C4'-P energy: -43.200 bonds (distance) P-C4' energy: -39.892 flat angles C4'-P-C4' energy: -56.041 flat angles P-C4'-P energy: -30.266 tors. eta vs tors. theta energy: -55.594 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -738.165656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.165656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.258483 (E_RNA) where: Base-Base interactions energy: -529.643 where: short stacking energy: -220.085 Base-Backbone interact. energy: -1.183 local terms energy: -212.432635 where: bonds (distance) C4'-P energy: -38.586 bonds (distance) P-C4' energy: -44.383 flat angles C4'-P-C4' energy: -46.401 flat angles P-C4'-P energy: -28.487 tors. eta vs tors. theta energy: -54.576 Dist. restrs. and SS energy: 5.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -733.014393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.014393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.409341 (E_RNA) where: Base-Base interactions energy: -516.438 where: short stacking energy: -207.996 Base-Backbone interact. energy: -1.311 local terms energy: -215.660360 where: bonds (distance) C4'-P energy: -37.805 bonds (distance) P-C4' energy: -46.100 flat angles C4'-P-C4' energy: -43.838 flat angles P-C4'-P energy: -35.667 tors. eta vs tors. theta energy: -52.251 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -694.345580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.345580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.646400 (E_RNA) where: Base-Base interactions energy: -497.999 where: short stacking energy: -206.749 Base-Backbone interact. energy: -1.197 local terms energy: -195.450321 where: bonds (distance) C4'-P energy: -43.202 bonds (distance) P-C4' energy: -40.980 flat angles C4'-P-C4' energy: -39.058 flat angles P-C4'-P energy: -32.995 tors. eta vs tors. theta energy: -39.214 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -691.900729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.900729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.678579 (E_RNA) where: Base-Base interactions energy: -495.288 where: short stacking energy: -196.084 Base-Backbone interact. energy: 0.067 local terms energy: -197.458144 where: bonds (distance) C4'-P energy: -39.784 bonds (distance) P-C4' energy: -38.853 flat angles C4'-P-C4' energy: -37.858 flat angles P-C4'-P energy: -30.975 tors. eta vs tors. theta energy: -49.988 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -895.381756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.381756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.636644 (E_RNA) where: Base-Base interactions energy: -658.584 where: short stacking energy: -273.629 Base-Backbone interact. energy: -0.287 local terms energy: -237.766163 where: bonds (distance) C4'-P energy: -43.055 bonds (distance) P-C4' energy: -39.223 flat angles C4'-P-C4' energy: -51.372 flat angles P-C4'-P energy: -35.803 tors. eta vs tors. theta energy: -68.313 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -895.601960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.601960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.439857 (E_RNA) where: Base-Base interactions energy: -652.434 where: short stacking energy: -252.723 Base-Backbone interact. energy: -0.866 local terms energy: -244.140502 where: bonds (distance) C4'-P energy: -37.578 bonds (distance) P-C4' energy: -45.602 flat angles C4'-P-C4' energy: -56.529 flat angles P-C4'-P energy: -36.407 tors. eta vs tors. theta energy: -68.024 Dist. restrs. and SS energy: 1.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -845.700423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.700423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.018499 (E_RNA) where: Base-Base interactions energy: -588.560 where: short stacking energy: -253.392 Base-Backbone interact. energy: -0.760 local terms energy: -256.698294 where: bonds (distance) C4'-P energy: -45.154 bonds (distance) P-C4' energy: -50.309 flat angles C4'-P-C4' energy: -52.230 flat angles P-C4'-P energy: -37.358 tors. eta vs tors. theta energy: -71.648 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -843.312837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.312837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.029929 (E_RNA) where: Base-Base interactions energy: -588.248 where: short stacking energy: -243.597 Base-Backbone interact. energy: -0.951 local terms energy: -254.831044 where: bonds (distance) C4'-P energy: -47.048 bonds (distance) P-C4' energy: -45.260 flat angles C4'-P-C4' energy: -51.675 flat angles P-C4'-P energy: -44.296 tors. eta vs tors. theta energy: -66.552 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -778.237380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.237380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.740168 (E_RNA) where: Base-Base interactions energy: -542.302 where: short stacking energy: -219.527 Base-Backbone interact. energy: -2.319 local terms energy: -235.119220 where: bonds (distance) C4'-P energy: -45.274 bonds (distance) P-C4' energy: -43.692 flat angles C4'-P-C4' energy: -53.703 flat angles P-C4'-P energy: -33.979 tors. eta vs tors. theta energy: -58.471 Dist. restrs. and SS energy: 1.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -772.877656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.877656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.274917 (E_RNA) where: Base-Base interactions energy: -567.502 where: short stacking energy: -217.227 Base-Backbone interact. energy: -0.229 local terms energy: -205.543965 where: bonds (distance) C4'-P energy: -40.524 bonds (distance) P-C4' energy: -44.903 flat angles C4'-P-C4' energy: -42.287 flat angles P-C4'-P energy: -26.389 tors. eta vs tors. theta energy: -51.440 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -741.727611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.727611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.971217 (E_RNA) where: Base-Base interactions energy: -522.631 where: short stacking energy: -237.650 Base-Backbone interact. energy: -0.504 local terms energy: -222.836365 where: bonds (distance) C4'-P energy: -38.215 bonds (distance) P-C4' energy: -38.811 flat angles C4'-P-C4' energy: -50.832 flat angles P-C4'-P energy: -33.604 tors. eta vs tors. theta energy: -61.375 Dist. restrs. and SS energy: 4.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -731.111992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.111992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.842360 (E_RNA) where: Base-Base interactions energy: -536.137 where: short stacking energy: -212.769 Base-Backbone interact. energy: -0.331 local terms energy: -195.373529 where: bonds (distance) C4'-P energy: -42.923 bonds (distance) P-C4' energy: -37.368 flat angles C4'-P-C4' energy: -40.001 flat angles P-C4'-P energy: -28.536 tors. eta vs tors. theta energy: -46.545 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -710.433373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.433373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.910835 (E_RNA) where: Base-Base interactions energy: -509.132 where: short stacking energy: -221.051 Base-Backbone interact. energy: 0.037 local terms energy: -201.815639 where: bonds (distance) C4'-P energy: -35.640 bonds (distance) P-C4' energy: -46.922 flat angles C4'-P-C4' energy: -47.737 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -50.970 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -680.015403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.015403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.262214 (E_RNA) where: Base-Base interactions energy: -487.396 where: short stacking energy: -193.640 Base-Backbone interact. energy: 0.266 local terms energy: -196.133086 where: bonds (distance) C4'-P energy: -39.505 bonds (distance) P-C4' energy: -32.425 flat angles C4'-P-C4' energy: -46.175 flat angles P-C4'-P energy: -29.529 tors. eta vs tors. theta energy: -48.498 Dist. restrs. and SS energy: 3.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -913.855090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.855090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.838093 (E_RNA) where: Base-Base interactions energy: -643.163 where: short stacking energy: -253.171 Base-Backbone interact. energy: -1.875 local terms energy: -269.800028 where: bonds (distance) C4'-P energy: -45.873 bonds (distance) P-C4' energy: -57.806 flat angles C4'-P-C4' energy: -58.472 flat angles P-C4'-P energy: -42.301 tors. eta vs tors. theta energy: -65.347 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -864.966372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.966372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.278556 (E_RNA) where: Base-Base interactions energy: -625.982 where: short stacking energy: -235.386 Base-Backbone interact. energy: -0.854 local terms energy: -238.442181 where: bonds (distance) C4'-P energy: -46.501 bonds (distance) P-C4' energy: -42.544 flat angles C4'-P-C4' energy: -54.439 flat angles P-C4'-P energy: -38.911 tors. eta vs tors. theta energy: -56.047 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -855.604946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.604946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.560900 (E_RNA) where: Base-Base interactions energy: -605.926 where: short stacking energy: -240.191 Base-Backbone interact. energy: -1.849 local terms energy: -248.785721 where: bonds (distance) C4'-P energy: -43.997 bonds (distance) P-C4' energy: -50.705 flat angles C4'-P-C4' energy: -58.241 flat angles P-C4'-P energy: -33.798 tors. eta vs tors. theta energy: -62.045 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -846.928432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.928432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.690664 (E_RNA) where: Base-Base interactions energy: -599.323 where: short stacking energy: -249.498 Base-Backbone interact. energy: -1.232 local terms energy: -247.135708 where: bonds (distance) C4'-P energy: -47.425 bonds (distance) P-C4' energy: -45.583 flat angles C4'-P-C4' energy: -48.441 flat angles P-C4'-P energy: -37.848 tors. eta vs tors. theta energy: -67.839 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -815.838855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.838855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.264562 (E_RNA) where: Base-Base interactions energy: -576.275 where: short stacking energy: -242.543 Base-Backbone interact. energy: -0.144 local terms energy: -239.845316 where: bonds (distance) C4'-P energy: -46.214 bonds (distance) P-C4' energy: -35.437 flat angles C4'-P-C4' energy: -51.136 flat angles P-C4'-P energy: -39.121 tors. eta vs tors. theta energy: -67.938 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -757.337208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.337208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.070352 (E_RNA) where: Base-Base interactions energy: -544.141 where: short stacking energy: -217.898 Base-Backbone interact. energy: -1.583 local terms energy: -212.345736 where: bonds (distance) C4'-P energy: -32.835 bonds (distance) P-C4' energy: -47.482 flat angles C4'-P-C4' energy: -49.846 flat angles P-C4'-P energy: -25.510 tors. eta vs tors. theta energy: -56.672 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -742.534461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.534461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.235785 (E_RNA) where: Base-Base interactions energy: -529.776 where: short stacking energy: -215.877 Base-Backbone interact. energy: -0.824 local terms energy: -212.636159 where: bonds (distance) C4'-P energy: -39.103 bonds (distance) P-C4' energy: -47.393 flat angles C4'-P-C4' energy: -49.216 flat angles P-C4'-P energy: -25.512 tors. eta vs tors. theta energy: -51.412 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -710.337735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.337735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.448575 (E_RNA) where: Base-Base interactions energy: -499.598 where: short stacking energy: -186.939 Base-Backbone interact. energy: -0.290 local terms energy: -215.561010 where: bonds (distance) C4'-P energy: -37.519 bonds (distance) P-C4' energy: -46.144 flat angles C4'-P-C4' energy: -46.766 flat angles P-C4'-P energy: -30.557 tors. eta vs tors. theta energy: -54.575 Dist. restrs. and SS energy: 5.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -707.946671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.946671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.670155 (E_RNA) where: Base-Base interactions energy: -511.611 where: short stacking energy: -197.543 Base-Backbone interact. energy: -2.726 local terms energy: -194.332342 where: bonds (distance) C4'-P energy: -35.621 bonds (distance) P-C4' energy: -39.455 flat angles C4'-P-C4' energy: -42.733 flat angles P-C4'-P energy: -29.840 tors. eta vs tors. theta energy: -46.683 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -653.687747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.687747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.084696 (E_RNA) where: Base-Base interactions energy: -462.927 where: short stacking energy: -187.065 Base-Backbone interact. energy: 0.393 local terms energy: -192.551134 where: bonds (distance) C4'-P energy: -36.170 bonds (distance) P-C4' energy: -42.383 flat angles C4'-P-C4' energy: -42.462 flat angles P-C4'-P energy: -31.472 tors. eta vs tors. theta energy: -40.064 Dist. restrs. and SS energy: 1.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -921.253300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.253300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.945441 (E_RNA) where: Base-Base interactions energy: -666.403 where: short stacking energy: -270.764 Base-Backbone interact. energy: -2.258 local terms energy: -253.284472 where: bonds (distance) C4'-P energy: -34.738 bonds (distance) P-C4' energy: -52.843 flat angles C4'-P-C4' energy: -53.982 flat angles P-C4'-P energy: -38.933 tors. eta vs tors. theta energy: -72.787 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -876.135565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.135565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.476810 (E_RNA) where: Base-Base interactions energy: -626.618 where: short stacking energy: -256.377 Base-Backbone interact. energy: 0.427 local terms energy: -251.285268 where: bonds (distance) C4'-P energy: -46.269 bonds (distance) P-C4' energy: -47.723 flat angles C4'-P-C4' energy: -53.688 flat angles P-C4'-P energy: -37.014 tors. eta vs tors. theta energy: -66.591 Dist. restrs. and SS energy: 1.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -872.765936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.765936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.031020 (E_RNA) where: Base-Base interactions energy: -627.518 where: short stacking energy: -236.122 Base-Backbone interact. energy: -0.427 local terms energy: -246.086086 where: bonds (distance) C4'-P energy: -41.721 bonds (distance) P-C4' energy: -46.265 flat angles C4'-P-C4' energy: -57.437 flat angles P-C4'-P energy: -39.479 tors. eta vs tors. theta energy: -61.184 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -827.735788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.735788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.270154 (E_RNA) where: Base-Base interactions energy: -589.124 where: short stacking energy: -254.300 Base-Backbone interact. energy: 1.103 local terms energy: -240.248342 where: bonds (distance) C4'-P energy: -47.673 bonds (distance) P-C4' energy: -38.929 flat angles C4'-P-C4' energy: -51.827 flat angles P-C4'-P energy: -31.510 tors. eta vs tors. theta energy: -70.310 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -774.834168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.834168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.154844 (E_RNA) where: Base-Base interactions energy: -549.939 where: short stacking energy: -225.405 Base-Backbone interact. energy: -3.115 local terms energy: -222.100950 where: bonds (distance) C4'-P energy: -37.944 bonds (distance) P-C4' energy: -32.248 flat angles C4'-P-C4' energy: -52.413 flat angles P-C4'-P energy: -41.932 tors. eta vs tors. theta energy: -57.564 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -796.370265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.370265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.304278 (E_RNA) where: Base-Base interactions energy: -551.000 where: short stacking energy: -216.357 Base-Backbone interact. energy: 2.305 local terms energy: -248.609157 where: bonds (distance) C4'-P energy: -54.530 bonds (distance) P-C4' energy: -48.070 flat angles C4'-P-C4' energy: -46.667 flat angles P-C4'-P energy: -38.362 tors. eta vs tors. theta energy: -60.980 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -727.908328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.908328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.529346 (E_RNA) where: Base-Base interactions energy: -525.360 where: short stacking energy: -197.359 Base-Backbone interact. energy: -0.383 local terms energy: -202.785568 where: bonds (distance) C4'-P energy: -39.720 bonds (distance) P-C4' energy: -43.485 flat angles C4'-P-C4' energy: -47.875 flat angles P-C4'-P energy: -26.990 tors. eta vs tors. theta energy: -44.715 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -715.073177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.073177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.682306 (E_RNA) where: Base-Base interactions energy: -499.541 where: short stacking energy: -207.604 Base-Backbone interact. energy: -0.593 local terms energy: -218.547866 where: bonds (distance) C4'-P energy: -43.815 bonds (distance) P-C4' energy: -41.399 flat angles C4'-P-C4' energy: -47.209 flat angles P-C4'-P energy: -30.045 tors. eta vs tors. theta energy: -56.080 Dist. restrs. and SS energy: 3.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -715.385603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.385603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.411464 (E_RNA) where: Base-Base interactions energy: -500.488 where: short stacking energy: -177.564 Base-Backbone interact. energy: -1.934 local terms energy: -213.989244 where: bonds (distance) C4'-P energy: -37.998 bonds (distance) P-C4' energy: -44.441 flat angles C4'-P-C4' energy: -47.447 flat angles P-C4'-P energy: -35.731 tors. eta vs tors. theta energy: -48.373 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -692.030063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.030063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.504847 (E_RNA) where: Base-Base interactions energy: -499.923 where: short stacking energy: -200.619 Base-Backbone interact. energy: -1.403 local terms energy: -191.179598 where: bonds (distance) C4'-P energy: -42.770 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -49.527 flat angles P-C4'-P energy: -29.820 tors. eta vs tors. theta energy: -44.678 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -909.952879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.952879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.243639 (E_RNA) where: Base-Base interactions energy: -658.818 where: short stacking energy: -265.724 Base-Backbone interact. energy: 0.540 local terms energy: -251.965527 where: bonds (distance) C4'-P energy: -38.640 bonds (distance) P-C4' energy: -47.709 flat angles C4'-P-C4' energy: -57.548 flat angles P-C4'-P energy: -36.133 tors. eta vs tors. theta energy: -71.935 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -873.923890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.923890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.513965 (E_RNA) where: Base-Base interactions energy: -604.888 where: short stacking energy: -260.235 Base-Backbone interact. energy: -1.382 local terms energy: -268.244067 where: bonds (distance) C4'-P energy: -46.801 bonds (distance) P-C4' energy: -53.748 flat angles C4'-P-C4' energy: -55.441 flat angles P-C4'-P energy: -42.155 tors. eta vs tors. theta energy: -70.099 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -868.429151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.429151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.706906 (E_RNA) where: Base-Base interactions energy: -628.606 where: short stacking energy: -247.023 Base-Backbone interact. energy: -2.399 local terms energy: -237.702113 where: bonds (distance) C4'-P energy: -44.960 bonds (distance) P-C4' energy: -51.750 flat angles C4'-P-C4' energy: -48.015 flat angles P-C4'-P energy: -34.655 tors. eta vs tors. theta energy: -58.323 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -839.119654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.119654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.628298 (E_RNA) where: Base-Base interactions energy: -589.820 where: short stacking energy: -239.752 Base-Backbone interact. energy: 0.380 local terms energy: -250.189096 where: bonds (distance) C4'-P energy: -42.976 bonds (distance) P-C4' energy: -48.593 flat angles C4'-P-C4' energy: -55.079 flat angles P-C4'-P energy: -36.965 tors. eta vs tors. theta energy: -66.577 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -802.074031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.074031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.728399 (E_RNA) where: Base-Base interactions energy: -558.087 where: short stacking energy: -224.335 Base-Backbone interact. energy: -0.906 local terms energy: -243.735465 where: bonds (distance) C4'-P energy: -46.025 bonds (distance) P-C4' energy: -50.247 flat angles C4'-P-C4' energy: -54.005 flat angles P-C4'-P energy: -33.831 tors. eta vs tors. theta energy: -59.627 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -780.822038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.822038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.495777 (E_RNA) where: Base-Base interactions energy: -551.243 where: short stacking energy: -222.410 Base-Backbone interact. energy: -0.864 local terms energy: -229.388627 where: bonds (distance) C4'-P energy: -46.599 bonds (distance) P-C4' energy: -46.411 flat angles C4'-P-C4' energy: -43.225 flat angles P-C4'-P energy: -36.129 tors. eta vs tors. theta energy: -57.024 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -751.836062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.836062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.097519 (E_RNA) where: Base-Base interactions energy: -540.490 where: short stacking energy: -224.572 Base-Backbone interact. energy: 2.416 local terms energy: -214.023614 where: bonds (distance) C4'-P energy: -37.627 bonds (distance) P-C4' energy: -41.794 flat angles C4'-P-C4' energy: -50.490 flat angles P-C4'-P energy: -34.977 tors. eta vs tors. theta energy: -49.135 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -708.347363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.347363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.977332 (E_RNA) where: Base-Base interactions energy: -491.337 where: short stacking energy: -193.226 Base-Backbone interact. energy: -1.790 local terms energy: -218.850086 where: bonds (distance) C4'-P energy: -37.299 bonds (distance) P-C4' energy: -52.774 flat angles C4'-P-C4' energy: -45.293 flat angles P-C4'-P energy: -25.592 tors. eta vs tors. theta energy: -57.892 Dist. restrs. and SS energy: 3.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -693.291476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.291476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.622573 (E_RNA) where: Base-Base interactions energy: -505.374 where: short stacking energy: -215.786 Base-Backbone interact. energy: 0.704 local terms energy: -188.952798 where: bonds (distance) C4'-P energy: -37.608 bonds (distance) P-C4' energy: -40.589 flat angles C4'-P-C4' energy: -35.185 flat angles P-C4'-P energy: -18.223 tors. eta vs tors. theta energy: -57.347 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -686.732873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.732873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.746205 (E_RNA) where: Base-Base interactions energy: -487.983 where: short stacking energy: -205.409 Base-Backbone interact. energy: -0.980 local terms energy: -199.783132 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -35.531 flat angles C4'-P-C4' energy: -47.629 flat angles P-C4'-P energy: -30.603 tors. eta vs tors. theta energy: -59.786 Dist. restrs. and SS energy: 2.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -911.643673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.643673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.809562 (E_RNA) where: Base-Base interactions energy: -665.461 where: short stacking energy: -260.732 Base-Backbone interact. energy: 0.330 local terms energy: -246.678965 where: bonds (distance) C4'-P energy: -48.200 bonds (distance) P-C4' energy: -48.396 flat angles C4'-P-C4' energy: -55.287 flat angles P-C4'-P energy: -26.129 tors. eta vs tors. theta energy: -68.667 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -900.799361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.799361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.131431 (E_RNA) where: Base-Base interactions energy: -649.356 where: short stacking energy: -272.262 Base-Backbone interact. energy: -0.232 local terms energy: -251.543401 where: bonds (distance) C4'-P energy: -51.546 bonds (distance) P-C4' energy: -51.233 flat angles C4'-P-C4' energy: -52.205 flat angles P-C4'-P energy: -28.835 tors. eta vs tors. theta energy: -67.725 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -851.841473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.841473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.427705 (E_RNA) where: Base-Base interactions energy: -598.194 where: short stacking energy: -244.566 Base-Backbone interact. energy: -0.945 local terms energy: -254.288538 where: bonds (distance) C4'-P energy: -48.714 bonds (distance) P-C4' energy: -47.103 flat angles C4'-P-C4' energy: -48.576 flat angles P-C4'-P energy: -46.289 tors. eta vs tors. theta energy: -63.607 Dist. restrs. and SS energy: 1.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -833.171319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.171319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.652598 (E_RNA) where: Base-Base interactions energy: -588.270 where: short stacking energy: -248.019 Base-Backbone interact. energy: -1.710 local terms energy: -243.672180 where: bonds (distance) C4'-P energy: -33.004 bonds (distance) P-C4' energy: -46.360 flat angles C4'-P-C4' energy: -54.704 flat angles P-C4'-P energy: -40.349 tors. eta vs tors. theta energy: -69.256 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -812.113618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.113618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.543674 (E_RNA) where: Base-Base interactions energy: -576.400 where: short stacking energy: -241.066 Base-Backbone interact. energy: -0.055 local terms energy: -236.088785 where: bonds (distance) C4'-P energy: -44.115 bonds (distance) P-C4' energy: -46.024 flat angles C4'-P-C4' energy: -50.673 flat angles P-C4'-P energy: -35.925 tors. eta vs tors. theta energy: -59.351 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -748.982984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.982984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.207629 (E_RNA) where: Base-Base interactions energy: -535.976 where: short stacking energy: -212.605 Base-Backbone interact. energy: -2.031 local terms energy: -211.199814 where: bonds (distance) C4'-P energy: -50.068 bonds (distance) P-C4' energy: -45.375 flat angles C4'-P-C4' energy: -48.754 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -44.193 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -771.420185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.420185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.008734 (E_RNA) where: Base-Base interactions energy: -556.474 where: short stacking energy: -216.249 Base-Backbone interact. energy: -0.427 local terms energy: -216.107506 where: bonds (distance) C4'-P energy: -40.545 bonds (distance) P-C4' energy: -43.975 flat angles C4'-P-C4' energy: -45.887 flat angles P-C4'-P energy: -25.673 tors. eta vs tors. theta energy: -60.028 Dist. restrs. and SS energy: 1.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -700.931724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.931724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.545580 (E_RNA) where: Base-Base interactions energy: -489.667 where: short stacking energy: -186.649 Base-Backbone interact. energy: 0.315 local terms energy: -212.193421 where: bonds (distance) C4'-P energy: -43.292 bonds (distance) P-C4' energy: -48.321 flat angles C4'-P-C4' energy: -42.625 flat angles P-C4'-P energy: -35.044 tors. eta vs tors. theta energy: -42.911 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -712.394210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.394210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.052164 (E_RNA) where: Base-Base interactions energy: -492.696 where: short stacking energy: -198.906 Base-Backbone interact. energy: -0.683 local terms energy: -222.673158 where: bonds (distance) C4'-P energy: -39.521 bonds (distance) P-C4' energy: -46.345 flat angles C4'-P-C4' energy: -53.994 flat angles P-C4'-P energy: -32.789 tors. eta vs tors. theta energy: -50.024 Dist. restrs. and SS energy: 3.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -710.225011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.225011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.989372 (E_RNA) where: Base-Base interactions energy: -485.060 where: short stacking energy: -184.684 Base-Backbone interact. energy: -0.621 local terms energy: -225.308346 where: bonds (distance) C4'-P energy: -42.816 bonds (distance) P-C4' energy: -55.291 flat angles C4'-P-C4' energy: -49.485 flat angles P-C4'-P energy: -27.851 tors. eta vs tors. theta energy: -49.866 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -920.457630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.457630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.634728 (E_RNA) where: Base-Base interactions energy: -653.829 where: short stacking energy: -256.988 Base-Backbone interact. energy: -2.106 local terms energy: -265.699841 where: bonds (distance) C4'-P energy: -49.165 bonds (distance) P-C4' energy: -52.338 flat angles C4'-P-C4' energy: -57.006 flat angles P-C4'-P energy: -38.690 tors. eta vs tors. theta energy: -68.501 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -889.533051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.533051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.585385 (E_RNA) where: Base-Base interactions energy: -632.475 where: short stacking energy: -260.373 Base-Backbone interact. energy: 0.377 local terms energy: -257.486913 where: bonds (distance) C4'-P energy: -43.585 bonds (distance) P-C4' energy: -52.166 flat angles C4'-P-C4' energy: -52.794 flat angles P-C4'-P energy: -38.727 tors. eta vs tors. theta energy: -70.214 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -836.653226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.653226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.999262 (E_RNA) where: Base-Base interactions energy: -607.244 where: short stacking energy: -251.069 Base-Backbone interact. energy: -0.583 local terms energy: -229.172786 where: bonds (distance) C4'-P energy: -43.094 bonds (distance) P-C4' energy: -47.533 flat angles C4'-P-C4' energy: -49.723 flat angles P-C4'-P energy: -28.514 tors. eta vs tors. theta energy: -60.309 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -831.792288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.792288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.302161 (E_RNA) where: Base-Base interactions energy: -578.927 where: short stacking energy: -247.022 Base-Backbone interact. energy: -1.506 local terms energy: -252.869511 where: bonds (distance) C4'-P energy: -44.931 bonds (distance) P-C4' energy: -48.798 flat angles C4'-P-C4' energy: -53.120 flat angles P-C4'-P energy: -37.818 tors. eta vs tors. theta energy: -68.203 Dist. restrs. and SS energy: 1.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -786.087871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.087871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.726569 (E_RNA) where: Base-Base interactions energy: -558.932 where: short stacking energy: -238.246 Base-Backbone interact. energy: -0.841 local terms energy: -226.953605 where: bonds (distance) C4'-P energy: -48.387 bonds (distance) P-C4' energy: -42.585 flat angles C4'-P-C4' energy: -43.693 flat angles P-C4'-P energy: -38.738 tors. eta vs tors. theta energy: -53.550 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -779.591988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.591988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.897567 (E_RNA) where: Base-Base interactions energy: -549.680 where: short stacking energy: -228.629 Base-Backbone interact. energy: -1.219 local terms energy: -228.998557 where: bonds (distance) C4'-P energy: -35.784 bonds (distance) P-C4' energy: -48.744 flat angles C4'-P-C4' energy: -51.283 flat angles P-C4'-P energy: -35.646 tors. eta vs tors. theta energy: -57.542 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -724.868960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.868960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.036540 (E_RNA) where: Base-Base interactions energy: -515.334 where: short stacking energy: -198.243 Base-Backbone interact. energy: 1.273 local terms energy: -211.975449 where: bonds (distance) C4'-P energy: -51.915 bonds (distance) P-C4' energy: -35.018 flat angles C4'-P-C4' energy: -44.879 flat angles P-C4'-P energy: -33.552 tors. eta vs tors. theta energy: -46.611 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -730.195017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.195017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.552366 (E_RNA) where: Base-Base interactions energy: -524.983 where: short stacking energy: -202.324 Base-Backbone interact. energy: -0.873 local terms energy: -204.697078 where: bonds (distance) C4'-P energy: -39.951 bonds (distance) P-C4' energy: -43.809 flat angles C4'-P-C4' energy: -44.306 flat angles P-C4'-P energy: -24.871 tors. eta vs tors. theta energy: -51.760 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -708.643551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.643551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.077370 (E_RNA) where: Base-Base interactions energy: -499.376 where: short stacking energy: -209.081 Base-Backbone interact. energy: -0.693 local terms energy: -209.009027 where: bonds (distance) C4'-P energy: -38.539 bonds (distance) P-C4' energy: -36.129 flat angles C4'-P-C4' energy: -44.320 flat angles P-C4'-P energy: -31.625 tors. eta vs tors. theta energy: -58.396 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -686.642130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.642130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.518274 (E_RNA) where: Base-Base interactions energy: -480.102 where: short stacking energy: -195.438 Base-Backbone interact. energy: -0.311 local terms energy: -207.105222 where: bonds (distance) C4'-P energy: -44.512 bonds (distance) P-C4' energy: -45.041 flat angles C4'-P-C4' energy: -44.411 flat angles P-C4'-P energy: -28.387 tors. eta vs tors. theta energy: -44.755 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -903.277737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.277737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.758595 (E_RNA) where: Base-Base interactions energy: -648.775 where: short stacking energy: -263.323 Base-Backbone interact. energy: -1.397 local terms energy: -253.586153 where: bonds (distance) C4'-P energy: -47.778 bonds (distance) P-C4' energy: -43.860 flat angles C4'-P-C4' energy: -59.165 flat angles P-C4'-P energy: -33.402 tors. eta vs tors. theta energy: -69.382 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -891.977477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.977477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.602668 (E_RNA) where: Base-Base interactions energy: -629.851 where: short stacking energy: -249.246 Base-Backbone interact. energy: -1.192 local terms energy: -261.559046 where: bonds (distance) C4'-P energy: -50.605 bonds (distance) P-C4' energy: -53.263 flat angles C4'-P-C4' energy: -54.797 flat angles P-C4'-P energy: -38.809 tors. eta vs tors. theta energy: -64.085 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -830.622920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.622920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.824350 (E_RNA) where: Base-Base interactions energy: -599.714 where: short stacking energy: -257.069 Base-Backbone interact. energy: -1.878 local terms energy: -229.232784 where: bonds (distance) C4'-P energy: -42.273 bonds (distance) P-C4' energy: -41.873 flat angles C4'-P-C4' energy: -47.701 flat angles P-C4'-P energy: -36.702 tors. eta vs tors. theta energy: -60.684 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -834.474961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.474961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.350492 (E_RNA) where: Base-Base interactions energy: -600.288 where: short stacking energy: -242.970 Base-Backbone interact. energy: -2.514 local terms energy: -232.547951 where: bonds (distance) C4'-P energy: -42.958 bonds (distance) P-C4' energy: -38.304 flat angles C4'-P-C4' energy: -52.225 flat angles P-C4'-P energy: -36.126 tors. eta vs tors. theta energy: -62.935 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -778.139456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.139456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.828773 (E_RNA) where: Base-Base interactions energy: -553.490 where: short stacking energy: -230.808 Base-Backbone interact. energy: 2.539 local terms energy: -227.878433 where: bonds (distance) C4'-P energy: -40.033 bonds (distance) P-C4' energy: -46.712 flat angles C4'-P-C4' energy: -52.740 flat angles P-C4'-P energy: -35.100 tors. eta vs tors. theta energy: -53.293 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -780.218370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.218370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.601202 (E_RNA) where: Base-Base interactions energy: -576.584 where: short stacking energy: -244.328 Base-Backbone interact. energy: -0.221 local terms energy: -203.796066 where: bonds (distance) C4'-P energy: -40.279 bonds (distance) P-C4' energy: -37.111 flat angles C4'-P-C4' energy: -42.029 flat angles P-C4'-P energy: -32.392 tors. eta vs tors. theta energy: -51.984 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -720.027215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.027215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.655379 (E_RNA) where: Base-Base interactions energy: -496.122 where: short stacking energy: -189.817 Base-Backbone interact. energy: 0.577 local terms energy: -225.110453 where: bonds (distance) C4'-P energy: -37.104 bonds (distance) P-C4' energy: -41.302 flat angles C4'-P-C4' energy: -53.363 flat angles P-C4'-P energy: -41.421 tors. eta vs tors. theta energy: -51.922 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -742.999015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.999015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.705234 (E_RNA) where: Base-Base interactions energy: -531.136 where: short stacking energy: -204.850 Base-Backbone interact. energy: -4.116 local terms energy: -208.453584 where: bonds (distance) C4'-P energy: -40.753 bonds (distance) P-C4' energy: -47.613 flat angles C4'-P-C4' energy: -40.222 flat angles P-C4'-P energy: -27.886 tors. eta vs tors. theta energy: -51.980 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -709.239627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.239627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.698937 (E_RNA) where: Base-Base interactions energy: -510.238 where: short stacking energy: -196.456 Base-Backbone interact. energy: -0.477 local terms energy: -198.983437 where: bonds (distance) C4'-P energy: -43.437 bonds (distance) P-C4' energy: -42.626 flat angles C4'-P-C4' energy: -49.326 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: -43.302 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -633.220873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.220873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.280232 (E_RNA) where: Base-Base interactions energy: -439.181 where: short stacking energy: -175.473 Base-Backbone interact. energy: 1.491 local terms energy: -199.590281 where: bonds (distance) C4'-P energy: -39.535 bonds (distance) P-C4' energy: -47.112 flat angles C4'-P-C4' energy: -35.888 flat angles P-C4'-P energy: -32.715 tors. eta vs tors. theta energy: -44.341 Dist. restrs. and SS energy: 4.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -909.490132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.490132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.457947 (E_RNA) where: Base-Base interactions energy: -643.406 where: short stacking energy: -266.586 Base-Backbone interact. energy: -1.369 local terms energy: -265.683327 where: bonds (distance) C4'-P energy: -51.295 bonds (distance) P-C4' energy: -47.006 flat angles C4'-P-C4' energy: -59.534 flat angles P-C4'-P energy: -35.601 tors. eta vs tors. theta energy: -72.247 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -890.527829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.527829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.713184 (E_RNA) where: Base-Base interactions energy: -637.653 where: short stacking energy: -245.586 Base-Backbone interact. energy: -3.167 local terms energy: -249.892908 where: bonds (distance) C4'-P energy: -48.889 bonds (distance) P-C4' energy: -52.602 flat angles C4'-P-C4' energy: -50.155 flat angles P-C4'-P energy: -36.640 tors. eta vs tors. theta energy: -61.606 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -851.495288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.495288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.357882 (E_RNA) where: Base-Base interactions energy: -593.745 where: short stacking energy: -239.541 Base-Backbone interact. energy: -1.357 local terms energy: -259.256004 where: bonds (distance) C4'-P energy: -44.039 bonds (distance) P-C4' energy: -54.032 flat angles C4'-P-C4' energy: -56.841 flat angles P-C4'-P energy: -35.032 tors. eta vs tors. theta energy: -69.313 Dist. restrs. and SS energy: 2.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -823.094775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.094775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.908250 (E_RNA) where: Base-Base interactions energy: -585.598 where: short stacking energy: -247.989 Base-Backbone interact. energy: -1.092 local terms energy: -237.217726 where: bonds (distance) C4'-P energy: -48.385 bonds (distance) P-C4' energy: -37.209 flat angles C4'-P-C4' energy: -47.902 flat angles P-C4'-P energy: -43.089 tors. eta vs tors. theta energy: -60.634 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -802.427682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.427682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.848485 (E_RNA) where: Base-Base interactions energy: -573.781 where: short stacking energy: -243.735 Base-Backbone interact. energy: -0.346 local terms energy: -228.721919 where: bonds (distance) C4'-P energy: -38.870 bonds (distance) P-C4' energy: -49.291 flat angles C4'-P-C4' energy: -51.317 flat angles P-C4'-P energy: -28.600 tors. eta vs tors. theta energy: -60.645 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -778.174439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.174439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.414400 (E_RNA) where: Base-Base interactions energy: -555.387 where: short stacking energy: -218.277 Base-Backbone interact. energy: 0.214 local terms energy: -225.242061 where: bonds (distance) C4'-P energy: -35.124 bonds (distance) P-C4' energy: -50.301 flat angles C4'-P-C4' energy: -51.800 flat angles P-C4'-P energy: -28.765 tors. eta vs tors. theta energy: -59.251 Dist. restrs. and SS energy: 2.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -768.264260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.264260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.842116 (E_RNA) where: Base-Base interactions energy: -553.319 where: short stacking energy: -233.495 Base-Backbone interact. energy: 0.560 local terms energy: -216.083664 where: bonds (distance) C4'-P energy: -34.034 bonds (distance) P-C4' energy: -39.631 flat angles C4'-P-C4' energy: -48.794 flat angles P-C4'-P energy: -32.271 tors. eta vs tors. theta energy: -61.353 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -699.627918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.627918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.904426 (E_RNA) where: Base-Base interactions energy: -500.638 where: short stacking energy: -195.261 Base-Backbone interact. energy: -0.707 local terms energy: -198.559284 where: bonds (distance) C4'-P energy: -39.665 bonds (distance) P-C4' energy: -44.705 flat angles C4'-P-C4' energy: -43.822 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -45.489 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -669.497561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.497561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.203447 (E_RNA) where: Base-Base interactions energy: -477.929 where: short stacking energy: -199.201 Base-Backbone interact. energy: -1.045 local terms energy: -193.229472 where: bonds (distance) C4'-P energy: -42.973 bonds (distance) P-C4' energy: -38.166 flat angles C4'-P-C4' energy: -38.530 flat angles P-C4'-P energy: -32.731 tors. eta vs tors. theta energy: -40.830 Dist. restrs. and SS energy: 2.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -670.200384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.200384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.294502 (E_RNA) where: Base-Base interactions energy: -477.166 where: short stacking energy: -197.639 Base-Backbone interact. energy: -1.993 local terms energy: -192.135522 where: bonds (distance) C4'-P energy: -41.025 bonds (distance) P-C4' energy: -31.723 flat angles C4'-P-C4' energy: -41.259 flat angles P-C4'-P energy: -35.118 tors. eta vs tors. theta energy: -43.010 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -884.736310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.736310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.251600 (E_RNA) where: Base-Base interactions energy: -628.837 where: short stacking energy: -244.796 Base-Backbone interact. energy: -0.786 local terms energy: -255.629276 where: bonds (distance) C4'-P energy: -50.564 bonds (distance) P-C4' energy: -48.773 flat angles C4'-P-C4' energy: -48.529 flat angles P-C4'-P energy: -38.050 tors. eta vs tors. theta energy: -69.713 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -890.431126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.431126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.840084 (E_RNA) where: Base-Base interactions energy: -651.964 where: short stacking energy: -253.546 Base-Backbone interact. energy: -2.186 local terms energy: -236.690451 where: bonds (distance) C4'-P energy: -39.296 bonds (distance) P-C4' energy: -44.183 flat angles C4'-P-C4' energy: -55.428 flat angles P-C4'-P energy: -37.176 tors. eta vs tors. theta energy: -60.608 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -833.568211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.568211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.983074 (E_RNA) where: Base-Base interactions energy: -591.161 where: short stacking energy: -245.186 Base-Backbone interact. energy: -1.134 local terms energy: -241.687909 where: bonds (distance) C4'-P energy: -44.803 bonds (distance) P-C4' energy: -43.677 flat angles C4'-P-C4' energy: -50.413 flat angles P-C4'-P energy: -34.411 tors. eta vs tors. theta energy: -68.383 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -826.966875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.966875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.467958 (E_RNA) where: Base-Base interactions energy: -595.607 where: short stacking energy: -257.959 Base-Backbone interact. energy: -1.073 local terms energy: -230.787893 where: bonds (distance) C4'-P energy: -41.191 bonds (distance) P-C4' energy: -43.067 flat angles C4'-P-C4' energy: -55.949 flat angles P-C4'-P energy: -31.113 tors. eta vs tors. theta energy: -59.468 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -796.774893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.774893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.426460 (E_RNA) where: Base-Base interactions energy: -556.804 where: short stacking energy: -223.039 Base-Backbone interact. energy: 1.319 local terms energy: -242.941209 where: bonds (distance) C4'-P energy: -51.307 bonds (distance) P-C4' energy: -50.152 flat angles C4'-P-C4' energy: -52.681 flat angles P-C4'-P energy: -35.066 tors. eta vs tors. theta energy: -53.735 Dist. restrs. and SS energy: 1.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -771.446202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.446202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.524161 (E_RNA) where: Base-Base interactions energy: -544.064 where: short stacking energy: -226.714 Base-Backbone interact. energy: -0.336 local terms energy: -228.125054 where: bonds (distance) C4'-P energy: -41.396 bonds (distance) P-C4' energy: -44.988 flat angles C4'-P-C4' energy: -43.261 flat angles P-C4'-P energy: -30.149 tors. eta vs tors. theta energy: -68.332 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -750.761189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.761189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.857446 (E_RNA) where: Base-Base interactions energy: -540.465 where: short stacking energy: -209.551 Base-Backbone interact. energy: -0.320 local terms energy: -211.071882 where: bonds (distance) C4'-P energy: -35.972 bonds (distance) P-C4' energy: -40.464 flat angles C4'-P-C4' energy: -39.815 flat angles P-C4'-P energy: -38.015 tors. eta vs tors. theta energy: -56.807 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -693.028225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.028225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.066402 (E_RNA) where: Base-Base interactions energy: -500.607 where: short stacking energy: -203.585 Base-Backbone interact. energy: 3.339 local terms energy: -198.797709 where: bonds (distance) C4'-P energy: -32.222 bonds (distance) P-C4' energy: -37.720 flat angles C4'-P-C4' energy: -46.683 flat angles P-C4'-P energy: -34.565 tors. eta vs tors. theta energy: -47.607 Dist. restrs. and SS energy: 3.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -681.229704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.229704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.385623 (E_RNA) where: Base-Base interactions energy: -485.506 where: short stacking energy: -198.590 Base-Backbone interact. energy: -0.852 local terms energy: -196.026967 where: bonds (distance) C4'-P energy: -35.831 bonds (distance) P-C4' energy: -31.106 flat angles C4'-P-C4' energy: -55.312 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -51.517 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -665.073958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.073958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.667097 (E_RNA) where: Base-Base interactions energy: -477.371 where: short stacking energy: -196.253 Base-Backbone interact. energy: -2.289 local terms energy: -186.006312 where: bonds (distance) C4'-P energy: -28.849 bonds (distance) P-C4' energy: -41.821 flat angles C4'-P-C4' energy: -43.606 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -47.204 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -917.004245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.004245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.132638 (E_RNA) where: Base-Base interactions energy: -657.154 where: short stacking energy: -255.152 Base-Backbone interact. energy: 2.059 local terms energy: -262.037579 where: bonds (distance) C4'-P energy: -50.839 bonds (distance) P-C4' energy: -48.218 flat angles C4'-P-C4' energy: -56.743 flat angles P-C4'-P energy: -34.471 tors. eta vs tors. theta energy: -71.766 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -870.258918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.258918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.126890 (E_RNA) where: Base-Base interactions energy: -606.116 where: short stacking energy: -254.929 Base-Backbone interact. energy: -0.626 local terms energy: -264.384251 where: bonds (distance) C4'-P energy: -51.922 bonds (distance) P-C4' energy: -45.857 flat angles C4'-P-C4' energy: -57.819 flat angles P-C4'-P energy: -39.456 tors. eta vs tors. theta energy: -69.331 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -848.138439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.138439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.075430 (E_RNA) where: Base-Base interactions energy: -594.849 where: short stacking energy: -246.367 Base-Backbone interact. energy: -0.445 local terms energy: -253.781445 where: bonds (distance) C4'-P energy: -48.151 bonds (distance) P-C4' energy: -49.193 flat angles C4'-P-C4' energy: -50.352 flat angles P-C4'-P energy: -37.709 tors. eta vs tors. theta energy: -68.376 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -804.865786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.865786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.140687 (E_RNA) where: Base-Base interactions energy: -567.237 where: short stacking energy: -225.251 Base-Backbone interact. energy: 0.122 local terms energy: -238.026552 where: bonds (distance) C4'-P energy: -38.813 bonds (distance) P-C4' energy: -45.377 flat angles C4'-P-C4' energy: -59.042 flat angles P-C4'-P energy: -38.370 tors. eta vs tors. theta energy: -56.425 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -806.588607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.588607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.023824 (E_RNA) where: Base-Base interactions energy: -558.227 where: short stacking energy: -242.539 Base-Backbone interact. energy: -0.649 local terms energy: -248.147013 where: bonds (distance) C4'-P energy: -41.619 bonds (distance) P-C4' energy: -51.424 flat angles C4'-P-C4' energy: -53.298 flat angles P-C4'-P energy: -31.413 tors. eta vs tors. theta energy: -70.393 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -782.464266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.464266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.320755 (E_RNA) where: Base-Base interactions energy: -562.616 where: short stacking energy: -229.711 Base-Backbone interact. energy: 2.487 local terms energy: -223.192036 where: bonds (distance) C4'-P energy: -41.746 bonds (distance) P-C4' energy: -43.071 flat angles C4'-P-C4' energy: -42.780 flat angles P-C4'-P energy: -34.948 tors. eta vs tors. theta energy: -60.648 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -735.841708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.841708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.449777 (E_RNA) where: Base-Base interactions energy: -529.442 where: short stacking energy: -230.538 Base-Backbone interact. energy: -0.424 local terms energy: -209.583392 where: bonds (distance) C4'-P energy: -36.419 bonds (distance) P-C4' energy: -48.113 flat angles C4'-P-C4' energy: -38.687 flat angles P-C4'-P energy: -29.825 tors. eta vs tors. theta energy: -56.538 Dist. restrs. and SS energy: 3.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -694.048231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.048231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.233115 (E_RNA) where: Base-Base interactions energy: -492.447 where: short stacking energy: -196.517 Base-Backbone interact. energy: -0.344 local terms energy: -202.442750 where: bonds (distance) C4'-P energy: -45.914 bonds (distance) P-C4' energy: -41.860 flat angles C4'-P-C4' energy: -40.366 flat angles P-C4'-P energy: -32.038 tors. eta vs tors. theta energy: -42.265 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -722.579760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.579760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.546377 (E_RNA) where: Base-Base interactions energy: -511.739 where: short stacking energy: -213.545 Base-Backbone interact. energy: -1.218 local terms energy: -210.589103 where: bonds (distance) C4'-P energy: -37.797 bonds (distance) P-C4' energy: -41.844 flat angles C4'-P-C4' energy: -52.260 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -53.653 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -698.456634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.456634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.255774 (E_RNA) where: Base-Base interactions energy: -506.276 where: short stacking energy: -211.529 Base-Backbone interact. energy: 0.680 local terms energy: -193.659900 where: bonds (distance) C4'-P energy: -37.589 bonds (distance) P-C4' energy: -32.271 flat angles C4'-P-C4' energy: -37.408 flat angles P-C4'-P energy: -30.911 tors. eta vs tors. theta energy: -55.481 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -936.560791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.560791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.563399 (E_RNA) where: Base-Base interactions energy: -682.208 where: short stacking energy: -268.428 Base-Backbone interact. energy: -0.682 local terms energy: -253.674043 where: bonds (distance) C4'-P energy: -49.931 bonds (distance) P-C4' energy: -44.217 flat angles C4'-P-C4' energy: -53.617 flat angles P-C4'-P energy: -37.988 tors. eta vs tors. theta energy: -67.922 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -874.842743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.842743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.531199 (E_RNA) where: Base-Base interactions energy: -620.479 where: short stacking energy: -256.859 Base-Backbone interact. energy: -0.652 local terms energy: -254.400478 where: bonds (distance) C4'-P energy: -47.533 bonds (distance) P-C4' energy: -48.390 flat angles C4'-P-C4' energy: -50.684 flat angles P-C4'-P energy: -31.883 tors. eta vs tors. theta energy: -75.910 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -849.969351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.969351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.119614 (E_RNA) where: Base-Base interactions energy: -601.839 where: short stacking energy: -249.774 Base-Backbone interact. energy: -0.576 local terms energy: -247.704672 where: bonds (distance) C4'-P energy: -36.858 bonds (distance) P-C4' energy: -49.017 flat angles C4'-P-C4' energy: -52.982 flat angles P-C4'-P energy: -38.684 tors. eta vs tors. theta energy: -70.163 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -838.339839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.339839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.847988 (E_RNA) where: Base-Base interactions energy: -597.942 where: short stacking energy: -244.132 Base-Backbone interact. energy: -0.726 local terms energy: -240.180220 where: bonds (distance) C4'-P energy: -40.798 bonds (distance) P-C4' energy: -51.298 flat angles C4'-P-C4' energy: -48.938 flat angles P-C4'-P energy: -29.963 tors. eta vs tors. theta energy: -69.183 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -809.435600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.435600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.694039 (E_RNA) where: Base-Base interactions energy: -593.708 where: short stacking energy: -237.560 Base-Backbone interact. energy: 0.778 local terms energy: -216.763594 where: bonds (distance) C4'-P energy: -30.039 bonds (distance) P-C4' energy: -47.002 flat angles C4'-P-C4' energy: -49.471 flat angles P-C4'-P energy: -30.957 tors. eta vs tors. theta energy: -59.294 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -772.001521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.001521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.186741 (E_RNA) where: Base-Base interactions energy: -558.066 where: short stacking energy: -228.519 Base-Backbone interact. energy: -0.877 local terms energy: -214.243641 where: bonds (distance) C4'-P energy: -39.223 bonds (distance) P-C4' energy: -41.072 flat angles C4'-P-C4' energy: -49.491 flat angles P-C4'-P energy: -25.512 tors. eta vs tors. theta energy: -58.945 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -741.186269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.186269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.603104 (E_RNA) where: Base-Base interactions energy: -541.361 where: short stacking energy: -224.107 Base-Backbone interact. energy: -1.261 local terms energy: -201.980957 where: bonds (distance) C4'-P energy: -39.991 bonds (distance) P-C4' energy: -50.644 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -31.306 tors. eta vs tors. theta energy: -50.134 Dist. restrs. and SS energy: 3.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -705.513745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.513745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.650773 (E_RNA) where: Base-Base interactions energy: -500.819 where: short stacking energy: -197.067 Base-Backbone interact. energy: -0.246 local terms energy: -204.586728 where: bonds (distance) C4'-P energy: -43.515 bonds (distance) P-C4' energy: -32.226 flat angles C4'-P-C4' energy: -55.258 flat angles P-C4'-P energy: -26.349 tors. eta vs tors. theta energy: -47.239 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -690.170868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.170868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.942572 (E_RNA) where: Base-Base interactions energy: -478.556 where: short stacking energy: -192.199 Base-Backbone interact. energy: -2.158 local terms energy: -210.228649 where: bonds (distance) C4'-P energy: -41.624 bonds (distance) P-C4' energy: -41.901 flat angles C4'-P-C4' energy: -48.798 flat angles P-C4'-P energy: -32.886 tors. eta vs tors. theta energy: -45.020 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -657.424947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.424947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.994246 (E_RNA) where: Base-Base interactions energy: -478.538 where: short stacking energy: -196.945 Base-Backbone interact. energy: -1.784 local terms energy: -180.672055 where: bonds (distance) C4'-P energy: -35.901 bonds (distance) P-C4' energy: -48.947 flat angles C4'-P-C4' energy: -23.863 flat angles P-C4'-P energy: -29.542 tors. eta vs tors. theta energy: -42.418 Dist. restrs. and SS energy: 3.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -886.224271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.224271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.368898 (E_RNA) where: Base-Base interactions energy: -627.868 where: short stacking energy: -267.034 Base-Backbone interact. energy: -0.606 local terms energy: -258.895542 where: bonds (distance) C4'-P energy: -45.331 bonds (distance) P-C4' energy: -50.780 flat angles C4'-P-C4' energy: -58.214 flat angles P-C4'-P energy: -30.864 tors. eta vs tors. theta energy: -73.706 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -897.545406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.545406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.182002 (E_RNA) where: Base-Base interactions energy: -650.361 where: short stacking energy: -266.066 Base-Backbone interact. energy: 0.072 local terms energy: -247.893151 where: bonds (distance) C4'-P energy: -38.021 bonds (distance) P-C4' energy: -48.008 flat angles C4'-P-C4' energy: -57.339 flat angles P-C4'-P energy: -35.172 tors. eta vs tors. theta energy: -69.354 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -844.651268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.651268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.246468 (E_RNA) where: Base-Base interactions energy: -595.427 where: short stacking energy: -242.919 Base-Backbone interact. energy: -2.442 local terms energy: -247.377042 where: bonds (distance) C4'-P energy: -44.955 bonds (distance) P-C4' energy: -43.698 flat angles C4'-P-C4' energy: -55.144 flat angles P-C4'-P energy: -36.018 tors. eta vs tors. theta energy: -67.562 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -838.536115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.536115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.171747 (E_RNA) where: Base-Base interactions energy: -608.225 where: short stacking energy: -248.338 Base-Backbone interact. energy: -2.331 local terms energy: -228.615857 where: bonds (distance) C4'-P energy: -47.195 bonds (distance) P-C4' energy: -35.567 flat angles C4'-P-C4' energy: -50.933 flat angles P-C4'-P energy: -26.823 tors. eta vs tors. theta energy: -68.098 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -777.114233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.114233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.680022 (E_RNA) where: Base-Base interactions energy: -540.875 where: short stacking energy: -222.001 Base-Backbone interact. energy: -0.758 local terms energy: -236.047002 where: bonds (distance) C4'-P energy: -43.550 bonds (distance) P-C4' energy: -48.695 flat angles C4'-P-C4' energy: -51.992 flat angles P-C4'-P energy: -38.674 tors. eta vs tors. theta energy: -53.136 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -766.479725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.479725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.063209 (E_RNA) where: Base-Base interactions energy: -560.262 where: short stacking energy: -219.382 Base-Backbone interact. energy: -0.633 local terms energy: -206.168094 where: bonds (distance) C4'-P energy: -35.696 bonds (distance) P-C4' energy: -35.463 flat angles C4'-P-C4' energy: -52.393 flat angles P-C4'-P energy: -31.728 tors. eta vs tors. theta energy: -50.888 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -751.973441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.973441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.368565 (E_RNA) where: Base-Base interactions energy: -528.371 where: short stacking energy: -223.847 Base-Backbone interact. energy: 0.078 local terms energy: -226.076117 where: bonds (distance) C4'-P energy: -39.509 bonds (distance) P-C4' energy: -44.605 flat angles C4'-P-C4' energy: -42.016 flat angles P-C4'-P energy: -36.208 tors. eta vs tors. theta energy: -63.738 Dist. restrs. and SS energy: 2.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -730.418480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.418480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.571365 (E_RNA) where: Base-Base interactions energy: -515.796 where: short stacking energy: -229.547 Base-Backbone interact. energy: -0.878 local terms energy: -215.897324 where: bonds (distance) C4'-P energy: -37.266 bonds (distance) P-C4' energy: -43.428 flat angles C4'-P-C4' energy: -45.193 flat angles P-C4'-P energy: -32.862 tors. eta vs tors. theta energy: -57.148 Dist. restrs. and SS energy: 2.153 (S_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: 170 Temperature: 1.300000 Total energy: -676.836439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.836439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.812535 (E_RNA) where: Base-Base interactions energy: -482.774 where: short stacking energy: -200.221 Base-Backbone interact. energy: -1.422 local terms energy: -193.617422 where: bonds (distance) C4'-P energy: -39.005 bonds (distance) P-C4' energy: -42.348 flat angles C4'-P-C4' energy: -47.480 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -43.366 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -658.995964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.995964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.578694 (E_RNA) where: Base-Base interactions energy: -480.365 where: short stacking energy: -186.133 Base-Backbone interact. energy: -0.009 local terms energy: -179.204452 where: bonds (distance) C4'-P energy: -32.643 bonds (distance) P-C4' energy: -45.607 flat angles C4'-P-C4' energy: -37.416 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -43.816 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -896.319056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.319056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.983330 (E_RNA) where: Base-Base interactions energy: -634.143 where: short stacking energy: -267.355 Base-Backbone interact. energy: -1.350 local terms energy: -261.490669 where: bonds (distance) C4'-P energy: -40.633 bonds (distance) P-C4' energy: -48.507 flat angles C4'-P-C4' energy: -57.371 flat angles P-C4'-P energy: -41.686 tors. eta vs tors. theta energy: -73.294 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -893.944367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.944367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.129637 (E_RNA) where: Base-Base interactions energy: -634.373 where: short stacking energy: -265.936 Base-Backbone interact. energy: -0.706 local terms energy: -259.050886 where: bonds (distance) C4'-P energy: -50.753 bonds (distance) P-C4' energy: -50.181 flat angles C4'-P-C4' energy: -54.053 flat angles P-C4'-P energy: -38.058 tors. eta vs tors. theta energy: -66.006 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -853.433065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.433065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.633513 (E_RNA) where: Base-Base interactions energy: -603.875 where: short stacking energy: -268.833 Base-Backbone interact. energy: -1.189 local terms energy: -249.570463 where: bonds (distance) C4'-P energy: -43.559 bonds (distance) P-C4' energy: -51.167 flat angles C4'-P-C4' energy: -46.814 flat angles P-C4'-P energy: -36.619 tors. eta vs tors. theta energy: -71.412 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -846.874561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.874561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.563629 (E_RNA) where: Base-Base interactions energy: -596.600 where: short stacking energy: -253.199 Base-Backbone interact. energy: 1.080 local terms energy: -252.043945 where: bonds (distance) C4'-P energy: -48.225 bonds (distance) P-C4' energy: -49.446 flat angles C4'-P-C4' energy: -55.554 flat angles P-C4'-P energy: -30.053 tors. eta vs tors. theta energy: -68.766 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -799.164655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.164655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.678710 (E_RNA) where: Base-Base interactions energy: -564.544 where: short stacking energy: -245.089 Base-Backbone interact. energy: -1.284 local terms energy: -233.850426 where: bonds (distance) C4'-P energy: -48.669 bonds (distance) P-C4' energy: -49.303 flat angles C4'-P-C4' energy: -44.478 flat angles P-C4'-P energy: -34.257 tors. eta vs tors. theta energy: -57.144 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -743.697354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.697354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.248661 (E_RNA) where: Base-Base interactions energy: -548.039 where: short stacking energy: -216.093 Base-Backbone interact. energy: -0.933 local terms energy: -198.276386 where: bonds (distance) C4'-P energy: -43.810 bonds (distance) P-C4' energy: -37.140 flat angles C4'-P-C4' energy: -39.068 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -56.672 Dist. restrs. and SS energy: 3.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -763.462843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.462843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.435739 (E_RNA) where: Base-Base interactions energy: -552.393 where: short stacking energy: -231.218 Base-Backbone interact. energy: -1.693 local terms energy: -210.349145 where: bonds (distance) C4'-P energy: -44.022 bonds (distance) P-C4' energy: -34.330 flat angles C4'-P-C4' energy: -39.028 flat angles P-C4'-P energy: -35.385 tors. eta vs tors. theta energy: -57.585 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -705.417841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.417841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.816058 (E_RNA) where: Base-Base interactions energy: -514.314 where: short stacking energy: -209.230 Base-Backbone interact. energy: -1.047 local terms energy: -190.454353 where: bonds (distance) C4'-P energy: -43.014 bonds (distance) P-C4' energy: -29.846 flat angles C4'-P-C4' energy: -46.916 flat angles P-C4'-P energy: -19.968 tors. eta vs tors. theta energy: -50.710 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -695.767661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.767661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.202279 (E_RNA) where: Base-Base interactions energy: -496.983 where: short stacking energy: -194.370 Base-Backbone interact. energy: 1.256 local terms energy: -200.475473 where: bonds (distance) C4'-P energy: -37.889 bonds (distance) P-C4' energy: -39.524 flat angles C4'-P-C4' energy: -53.585 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -47.278 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -654.669116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.669116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.306863 (E_RNA) where: Base-Base interactions energy: -471.909 where: short stacking energy: -176.876 Base-Backbone interact. energy: -0.416 local terms energy: -182.982356 where: bonds (distance) C4'-P energy: -44.215 bonds (distance) P-C4' energy: -41.576 flat angles C4'-P-C4' energy: -39.935 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -35.254 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -900.132796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.132796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.149936 (E_RNA) where: Base-Base interactions energy: -631.942 where: short stacking energy: -277.944 Base-Backbone interact. energy: -2.267 local terms energy: -266.940767 where: bonds (distance) C4'-P energy: -46.435 bonds (distance) P-C4' energy: -52.677 flat angles C4'-P-C4' energy: -55.621 flat angles P-C4'-P energy: -39.860 tors. eta vs tors. theta energy: -72.347 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -901.720362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.720362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.133542 (E_RNA) where: Base-Base interactions energy: -637.941 where: short stacking energy: -260.811 Base-Backbone interact. energy: -0.106 local terms energy: -264.086591 where: bonds (distance) C4'-P energy: -47.130 bonds (distance) P-C4' energy: -49.184 flat angles C4'-P-C4' energy: -53.871 flat angles P-C4'-P energy: -43.621 tors. eta vs tors. theta energy: -70.280 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -867.893555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.893555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.308068 (E_RNA) where: Base-Base interactions energy: -604.457 where: short stacking energy: -247.923 Base-Backbone interact. energy: -1.112 local terms energy: -262.739272 where: bonds (distance) C4'-P energy: -42.478 bonds (distance) P-C4' energy: -47.787 flat angles C4'-P-C4' energy: -61.928 flat angles P-C4'-P energy: -36.804 tors. eta vs tors. theta energy: -73.742 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -839.871620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.871620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.718704 (E_RNA) where: Base-Base interactions energy: -591.311 where: short stacking energy: -247.087 Base-Backbone interact. energy: -1.674 local terms energy: -247.733987 where: bonds (distance) C4'-P energy: -42.915 bonds (distance) P-C4' energy: -38.499 flat angles C4'-P-C4' energy: -57.021 flat angles P-C4'-P energy: -35.356 tors. eta vs tors. theta energy: -73.943 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -778.806378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.806378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.775891 (E_RNA) where: Base-Base interactions energy: -555.219 where: short stacking energy: -227.325 Base-Backbone interact. energy: 0.308 local terms energy: -224.865010 where: bonds (distance) C4'-P energy: -49.302 bonds (distance) P-C4' energy: -39.441 flat angles C4'-P-C4' energy: -49.527 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: -62.872 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -757.430625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.430625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.650497 (E_RNA) where: Base-Base interactions energy: -537.531 where: short stacking energy: -222.037 Base-Backbone interact. energy: -0.512 local terms energy: -223.607589 where: bonds (distance) C4'-P energy: -47.795 bonds (distance) P-C4' energy: -37.201 flat angles C4'-P-C4' energy: -45.401 flat angles P-C4'-P energy: -36.153 tors. eta vs tors. theta energy: -57.058 Dist. restrs. and SS energy: 4.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -760.685155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.685155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.014741 (E_RNA) where: Base-Base interactions energy: -522.503 where: short stacking energy: -213.526 Base-Backbone interact. energy: -2.487 local terms energy: -236.024969 where: bonds (distance) C4'-P energy: -47.188 bonds (distance) P-C4' energy: -52.954 flat angles C4'-P-C4' energy: -41.389 flat angles P-C4'-P energy: -37.368 tors. eta vs tors. theta energy: -57.127 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -701.721329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.721329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.586911 (E_RNA) where: Base-Base interactions energy: -504.216 where: short stacking energy: -199.669 Base-Backbone interact. energy: 1.627 local terms energy: -199.997506 where: bonds (distance) C4'-P energy: -41.633 bonds (distance) P-C4' energy: -38.376 flat angles C4'-P-C4' energy: -46.945 flat angles P-C4'-P energy: -29.619 tors. eta vs tors. theta energy: -43.424 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -697.507308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.507308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.792558 (E_RNA) where: Base-Base interactions energy: -496.069 where: short stacking energy: -201.173 Base-Backbone interact. energy: -0.957 local terms energy: -200.767182 where: bonds (distance) C4'-P energy: -33.884 bonds (distance) P-C4' energy: -48.769 flat angles C4'-P-C4' energy: -50.474 flat angles P-C4'-P energy: -18.987 tors. eta vs tors. theta energy: -48.654 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -642.542955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.542955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.306613 (E_RNA) where: Base-Base interactions energy: -461.588 where: short stacking energy: -183.676 Base-Backbone interact. energy: -1.114 local terms energy: -180.604687 where: bonds (distance) C4'-P energy: -34.332 bonds (distance) P-C4' energy: -50.001 flat angles C4'-P-C4' energy: -39.836 flat angles P-C4'-P energy: -26.336 tors. eta vs tors. theta energy: -30.101 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -904.502310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.502310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.314648 (E_RNA) where: Base-Base interactions energy: -631.559 where: short stacking energy: -277.376 Base-Backbone interact. energy: 1.083 local terms energy: -275.838618 where: bonds (distance) C4'-P energy: -53.508 bonds (distance) P-C4' energy: -55.707 flat angles C4'-P-C4' energy: -53.223 flat angles P-C4'-P energy: -39.392 tors. eta vs tors. theta energy: -74.009 Dist. restrs. and SS energy: 1.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -907.769769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.769769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.450201 (E_RNA) where: Base-Base interactions energy: -656.710 where: short stacking energy: -259.523 Base-Backbone interact. energy: -1.092 local terms energy: -250.648261 where: bonds (distance) C4'-P energy: -51.661 bonds (distance) P-C4' energy: -44.294 flat angles C4'-P-C4' energy: -48.560 flat angles P-C4'-P energy: -36.236 tors. eta vs tors. theta energy: -69.897 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -840.599386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.599386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.268757 (E_RNA) where: Base-Base interactions energy: -589.937 where: short stacking energy: -244.125 Base-Backbone interact. energy: -1.423 local terms energy: -249.909154 where: bonds (distance) C4'-P energy: -49.931 bonds (distance) P-C4' energy: -52.340 flat angles C4'-P-C4' energy: -48.267 flat angles P-C4'-P energy: -35.108 tors. eta vs tors. theta energy: -64.264 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -835.224321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.224321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.869905 (E_RNA) where: Base-Base interactions energy: -577.981 where: short stacking energy: -234.522 Base-Backbone interact. energy: -0.098 local terms energy: -257.791109 where: bonds (distance) C4'-P energy: -44.910 bonds (distance) P-C4' energy: -56.285 flat angles C4'-P-C4' energy: -52.995 flat angles P-C4'-P energy: -37.017 tors. eta vs tors. theta energy: -66.583 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -811.615168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.615168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.868430 (E_RNA) where: Base-Base interactions energy: -578.767 where: short stacking energy: -232.528 Base-Backbone interact. energy: -0.888 local terms energy: -232.213904 where: bonds (distance) C4'-P energy: -40.715 bonds (distance) P-C4' energy: -47.759 flat angles C4'-P-C4' energy: -51.277 flat angles P-C4'-P energy: -35.730 tors. eta vs tors. theta energy: -56.732 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -754.016058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.016058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.451717 (E_RNA) where: Base-Base interactions energy: -553.871 where: short stacking energy: -224.224 Base-Backbone interact. energy: 1.443 local terms energy: -203.023633 where: bonds (distance) C4'-P energy: -26.443 bonds (distance) P-C4' energy: -36.232 flat angles C4'-P-C4' energy: -54.153 flat angles P-C4'-P energy: -34.121 tors. eta vs tors. theta energy: -52.075 Dist. restrs. and SS energy: 1.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -730.900500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.900500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.577265 (E_RNA) where: Base-Base interactions energy: -514.254 where: short stacking energy: -208.407 Base-Backbone interact. energy: -0.133 local terms energy: -217.190707 where: bonds (distance) C4'-P energy: -36.436 bonds (distance) P-C4' energy: -45.162 flat angles C4'-P-C4' energy: -52.229 flat angles P-C4'-P energy: -32.650 tors. eta vs tors. theta energy: -50.713 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -706.190415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.190415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.501123 (E_RNA) where: Base-Base interactions energy: -502.932 where: short stacking energy: -192.705 Base-Backbone interact. energy: -1.146 local terms energy: -202.422236 where: bonds (distance) C4'-P energy: -42.021 bonds (distance) P-C4' energy: -38.226 flat angles C4'-P-C4' energy: -46.796 flat angles P-C4'-P energy: -27.687 tors. eta vs tors. theta energy: -47.692 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -711.451050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.451050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.491905 (E_RNA) where: Base-Base interactions energy: -495.792 where: short stacking energy: -203.712 Base-Backbone interact. energy: -0.597 local terms energy: -216.103254 where: bonds (distance) C4'-P energy: -46.315 bonds (distance) P-C4' energy: -37.057 flat angles C4'-P-C4' energy: -43.815 flat angles P-C4'-P energy: -34.398 tors. eta vs tors. theta energy: -54.518 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -683.578254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.578254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.963810 (E_RNA) where: Base-Base interactions energy: -490.152 where: short stacking energy: -194.247 Base-Backbone interact. energy: 0.155 local terms energy: -194.966945 where: bonds (distance) C4'-P energy: -38.558 bonds (distance) P-C4' energy: -37.890 flat angles C4'-P-C4' energy: -48.664 flat angles P-C4'-P energy: -33.339 tors. eta vs tors. theta energy: -36.516 Dist. restrs. and SS energy: 1.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -913.883977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.883977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.162614 (E_RNA) where: Base-Base interactions energy: -664.236 where: short stacking energy: -272.177 Base-Backbone interact. energy: 0.863 local terms energy: -250.789306 where: bonds (distance) C4'-P energy: -45.682 bonds (distance) P-C4' energy: -49.001 flat angles C4'-P-C4' energy: -54.258 flat angles P-C4'-P energy: -36.545 tors. eta vs tors. theta energy: -65.303 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -883.296926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.296926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.422803 (E_RNA) where: Base-Base interactions energy: -631.569 where: short stacking energy: -267.310 Base-Backbone interact. energy: -0.873 local terms energy: -251.981236 where: bonds (distance) C4'-P energy: -38.701 bonds (distance) P-C4' energy: -52.712 flat angles C4'-P-C4' energy: -54.306 flat angles P-C4'-P energy: -29.124 tors. eta vs tors. theta energy: -77.138 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -853.670309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.670309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.569378 (E_RNA) where: Base-Base interactions energy: -604.076 where: short stacking energy: -252.787 Base-Backbone interact. energy: 0.405 local terms energy: -251.898701 where: bonds (distance) C4'-P energy: -50.605 bonds (distance) P-C4' energy: -49.327 flat angles C4'-P-C4' energy: -49.548 flat angles P-C4'-P energy: -35.597 tors. eta vs tors. theta energy: -66.822 Dist. restrs. and SS energy: 1.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -835.185727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.185727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.887429 (E_RNA) where: Base-Base interactions energy: -584.906 where: short stacking energy: -249.999 Base-Backbone interact. energy: -0.774 local terms energy: -250.207410 where: bonds (distance) C4'-P energy: -45.377 bonds (distance) P-C4' energy: -55.155 flat angles C4'-P-C4' energy: -49.638 flat angles P-C4'-P energy: -34.563 tors. eta vs tors. theta energy: -65.475 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -801.169466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.169466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.624827 (E_RNA) where: Base-Base interactions energy: -567.285 where: short stacking energy: -234.752 Base-Backbone interact. energy: 0.295 local terms energy: -234.634730 where: bonds (distance) C4'-P energy: -42.126 bonds (distance) P-C4' energy: -49.283 flat angles C4'-P-C4' energy: -50.751 flat angles P-C4'-P energy: -30.372 tors. eta vs tors. theta energy: -62.103 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -787.669842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.669842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.157404 (E_RNA) where: Base-Base interactions energy: -557.984 where: short stacking energy: -222.169 Base-Backbone interact. energy: -1.269 local terms energy: -228.904097 where: bonds (distance) C4'-P energy: -40.967 bonds (distance) P-C4' energy: -45.963 flat angles C4'-P-C4' energy: -53.774 flat angles P-C4'-P energy: -37.904 tors. eta vs tors. theta energy: -50.296 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -718.254784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.254784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.775223 (E_RNA) where: Base-Base interactions energy: -512.108 where: short stacking energy: -199.191 Base-Backbone interact. energy: -1.287 local terms energy: -205.380849 where: bonds (distance) C4'-P energy: -34.913 bonds (distance) P-C4' energy: -38.886 flat angles C4'-P-C4' energy: -47.009 flat angles P-C4'-P energy: -36.999 tors. eta vs tors. theta energy: -47.574 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -682.355351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.355351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.998287 (E_RNA) where: Base-Base interactions energy: -464.841 where: short stacking energy: -187.583 Base-Backbone interact. energy: -1.624 local terms energy: -218.533169 where: bonds (distance) C4'-P energy: -49.790 bonds (distance) P-C4' energy: -54.773 flat angles C4'-P-C4' energy: -42.803 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -46.999 Dist. restrs. and SS energy: 2.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -688.858071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.858071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.120611 (E_RNA) where: Base-Base interactions energy: -503.931 where: short stacking energy: -200.055 Base-Backbone interact. energy: 3.213 local terms energy: -189.402437 where: bonds (distance) C4'-P energy: -33.239 bonds (distance) P-C4' energy: -38.615 flat angles C4'-P-C4' energy: -43.877 flat angles P-C4'-P energy: -34.161 tors. eta vs tors. theta energy: -39.512 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -639.836072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.836072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.668688 (E_RNA) where: Base-Base interactions energy: -467.397 where: short stacking energy: -178.931 Base-Backbone interact. energy: -1.149 local terms energy: -172.123013 where: bonds (distance) C4'-P energy: -44.367 bonds (distance) P-C4' energy: -39.404 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -36.142 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -917.922219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.922219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.995780 (E_RNA) where: Base-Base interactions energy: -653.772 where: short stacking energy: -260.428 Base-Backbone interact. energy: 0.826 local terms energy: -265.049180 where: bonds (distance) C4'-P energy: -51.034 bonds (distance) P-C4' energy: -51.071 flat angles C4'-P-C4' energy: -54.818 flat angles P-C4'-P energy: -39.224 tors. eta vs tors. theta energy: -68.903 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -875.646829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.646829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.086125 (E_RNA) where: Base-Base interactions energy: -619.098 where: short stacking energy: -266.217 Base-Backbone interact. energy: -1.208 local terms energy: -256.779594 where: bonds (distance) C4'-P energy: -45.763 bonds (distance) P-C4' energy: -50.582 flat angles C4'-P-C4' energy: -52.948 flat angles P-C4'-P energy: -36.785 tors. eta vs tors. theta energy: -70.701 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -854.748826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.748826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.093949 (E_RNA) where: Base-Base interactions energy: -605.198 where: short stacking energy: -244.477 Base-Backbone interact. energy: -0.945 local terms energy: -248.950213 where: bonds (distance) C4'-P energy: -48.403 bonds (distance) P-C4' energy: -48.314 flat angles C4'-P-C4' energy: -54.182 flat angles P-C4'-P energy: -26.603 tors. eta vs tors. theta energy: -71.448 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -821.615547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.615547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.336378 (E_RNA) where: Base-Base interactions energy: -587.330 where: short stacking energy: -239.726 Base-Backbone interact. energy: -0.084 local terms energy: -234.922193 where: bonds (distance) C4'-P energy: -43.070 bonds (distance) P-C4' energy: -46.309 flat angles C4'-P-C4' energy: -50.024 flat angles P-C4'-P energy: -32.265 tors. eta vs tors. theta energy: -63.255 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -781.011018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.011018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.789611 (E_RNA) where: Base-Base interactions energy: -553.380 where: short stacking energy: -223.412 Base-Backbone interact. energy: -4.185 local terms energy: -224.224494 where: bonds (distance) C4'-P energy: -43.323 bonds (distance) P-C4' energy: -36.308 flat angles C4'-P-C4' energy: -49.454 flat angles P-C4'-P energy: -36.219 tors. eta vs tors. theta energy: -58.920 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -753.003397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.003397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.608871 (E_RNA) where: Base-Base interactions energy: -532.176 where: short stacking energy: -217.124 Base-Backbone interact. energy: -0.999 local terms energy: -220.433828 where: bonds (distance) C4'-P energy: -42.205 bonds (distance) P-C4' energy: -40.345 flat angles C4'-P-C4' energy: -53.681 flat angles P-C4'-P energy: -34.333 tors. eta vs tors. theta energy: -49.869 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -730.238410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.238410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.526019 (E_RNA) where: Base-Base interactions energy: -515.849 where: short stacking energy: -208.878 Base-Backbone interact. energy: -0.932 local terms energy: -213.745041 where: bonds (distance) C4'-P energy: -45.473 bonds (distance) P-C4' energy: -35.757 flat angles C4'-P-C4' energy: -46.900 flat angles P-C4'-P energy: -35.906 tors. eta vs tors. theta energy: -49.709 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -733.004192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.004192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.340908 (E_RNA) where: Base-Base interactions energy: -521.831 where: short stacking energy: -211.363 Base-Backbone interact. energy: 2.945 local terms energy: -215.454513 where: bonds (distance) C4'-P energy: -38.086 bonds (distance) P-C4' energy: -45.565 flat angles C4'-P-C4' energy: -49.681 flat angles P-C4'-P energy: -34.681 tors. eta vs tors. theta energy: -47.442 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -703.522425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.522425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.448870 (E_RNA) where: Base-Base interactions energy: -501.039 where: short stacking energy: -205.146 Base-Backbone interact. energy: 1.225 local terms energy: -204.635190 where: bonds (distance) C4'-P energy: -34.371 bonds (distance) P-C4' energy: -36.792 flat angles C4'-P-C4' energy: -45.930 flat angles P-C4'-P energy: -28.332 tors. eta vs tors. theta energy: -59.210 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -656.818375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.818375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.903406 (E_RNA) where: Base-Base interactions energy: -470.580 where: short stacking energy: -186.939 Base-Backbone interact. energy: -1.837 local terms energy: -185.486247 where: bonds (distance) C4'-P energy: -38.452 bonds (distance) P-C4' energy: -39.991 flat angles C4'-P-C4' energy: -44.969 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: -37.081 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -901.228896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.228896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.897695 (E_RNA) where: Base-Base interactions energy: -640.829 where: short stacking energy: -259.649 Base-Backbone interact. energy: -1.084 local terms energy: -259.984084 where: bonds (distance) C4'-P energy: -39.147 bonds (distance) P-C4' energy: -48.919 flat angles C4'-P-C4' energy: -53.505 flat angles P-C4'-P energy: -46.527 tors. eta vs tors. theta energy: -71.885 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -866.714106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.714106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.245972 (E_RNA) where: Base-Base interactions energy: -605.781 where: short stacking energy: -242.620 Base-Backbone interact. energy: -1.421 local terms energy: -260.043918 where: bonds (distance) C4'-P energy: -45.483 bonds (distance) P-C4' energy: -55.224 flat angles C4'-P-C4' energy: -57.012 flat angles P-C4'-P energy: -36.396 tors. eta vs tors. theta energy: -65.929 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -853.291446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.291446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.226545 (E_RNA) where: Base-Base interactions energy: -603.337 where: short stacking energy: -241.724 Base-Backbone interact. energy: -0.779 local terms energy: -251.110968 where: bonds (distance) C4'-P energy: -43.235 bonds (distance) P-C4' energy: -47.424 flat angles C4'-P-C4' energy: -54.128 flat angles P-C4'-P energy: -39.985 tors. eta vs tors. theta energy: -66.339 Dist. restrs. and SS energy: 1.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -830.410314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.410314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.726615 (E_RNA) where: Base-Base interactions energy: -582.515 where: short stacking energy: -249.322 Base-Backbone interact. energy: -1.182 local terms energy: -247.030209 where: bonds (distance) C4'-P energy: -56.153 bonds (distance) P-C4' energy: -40.375 flat angles C4'-P-C4' energy: -50.953 flat angles P-C4'-P energy: -35.626 tors. eta vs tors. theta energy: -63.923 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -801.673751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.673751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.388898 (E_RNA) where: Base-Base interactions energy: -570.090 where: short stacking energy: -252.272 Base-Backbone interact. energy: -1.172 local terms energy: -231.126526 where: bonds (distance) C4'-P energy: -39.040 bonds (distance) P-C4' energy: -41.633 flat angles C4'-P-C4' energy: -45.711 flat angles P-C4'-P energy: -34.935 tors. eta vs tors. theta energy: -69.807 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -746.401819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.401819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.536159 (E_RNA) where: Base-Base interactions energy: -535.615 where: short stacking energy: -214.044 Base-Backbone interact. energy: -1.534 local terms energy: -209.386977 where: bonds (distance) C4'-P energy: -46.675 bonds (distance) P-C4' energy: -39.352 flat angles C4'-P-C4' energy: -47.858 flat angles P-C4'-P energy: -27.489 tors. eta vs tors. theta energy: -48.013 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -738.409357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.409357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.581579 (E_RNA) where: Base-Base interactions energy: -526.933 where: short stacking energy: -206.583 Base-Backbone interact. energy: -1.368 local terms energy: -210.280369 where: bonds (distance) C4'-P energy: -45.945 bonds (distance) P-C4' energy: -46.804 flat angles C4'-P-C4' energy: -42.449 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -53.325 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -715.698060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.698060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.442472 (E_RNA) where: Base-Base interactions energy: -517.108 where: short stacking energy: -209.088 Base-Backbone interact. energy: -1.891 local terms energy: -197.443788 where: bonds (distance) C4'-P energy: -36.644 bonds (distance) P-C4' energy: -37.920 flat angles C4'-P-C4' energy: -42.279 flat angles P-C4'-P energy: -31.938 tors. eta vs tors. theta energy: -48.662 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -710.053970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.053970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.176712 (E_RNA) where: Base-Base interactions energy: -504.867 where: short stacking energy: -187.808 Base-Backbone interact. energy: 2.258 local terms energy: -209.568225 where: bonds (distance) C4'-P energy: -44.628 bonds (distance) P-C4' energy: -31.718 flat angles C4'-P-C4' energy: -47.391 flat angles P-C4'-P energy: -32.973 tors. eta vs tors. theta energy: -52.858 Dist. restrs. and SS energy: 2.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -677.361044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.361044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.289279 (E_RNA) where: Base-Base interactions energy: -484.482 where: short stacking energy: -199.502 Base-Backbone interact. energy: -1.535 local terms energy: -193.272065 where: bonds (distance) C4'-P energy: -37.133 bonds (distance) P-C4' energy: -48.603 flat angles C4'-P-C4' energy: -37.865 flat angles P-C4'-P energy: -26.941 tors. eta vs tors. theta energy: -42.730 Dist. restrs. and SS energy: 1.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -903.456942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.456942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.633839 (E_RNA) where: Base-Base interactions energy: -655.181 where: short stacking energy: -256.085 Base-Backbone interact. energy: -0.933 local terms energy: -247.519396 where: bonds (distance) C4'-P energy: -47.586 bonds (distance) P-C4' energy: -49.604 flat angles C4'-P-C4' energy: -52.085 flat angles P-C4'-P energy: -32.092 tors. eta vs tors. theta energy: -66.153 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -866.628281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.628281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.017809 (E_RNA) where: Base-Base interactions energy: -611.767 where: short stacking energy: -254.719 Base-Backbone interact. energy: -1.346 local terms energy: -253.905201 where: bonds (distance) C4'-P energy: -53.740 bonds (distance) P-C4' energy: -47.274 flat angles C4'-P-C4' energy: -45.361 flat angles P-C4'-P energy: -31.445 tors. eta vs tors. theta energy: -76.086 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -861.027839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.027839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.532182 (E_RNA) where: Base-Base interactions energy: -605.632 where: short stacking energy: -250.455 Base-Backbone interact. energy: -1.495 local terms energy: -254.405311 where: bonds (distance) C4'-P energy: -38.935 bonds (distance) P-C4' energy: -52.135 flat angles C4'-P-C4' energy: -46.973 flat angles P-C4'-P energy: -44.781 tors. eta vs tors. theta energy: -71.581 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -832.506522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.506522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.599733 (E_RNA) where: Base-Base interactions energy: -589.678 where: short stacking energy: -250.578 Base-Backbone interact. energy: -0.918 local terms energy: -243.003532 where: bonds (distance) C4'-P energy: -45.980 bonds (distance) P-C4' energy: -53.781 flat angles C4'-P-C4' energy: -40.044 flat angles P-C4'-P energy: -36.318 tors. eta vs tors. theta energy: -66.881 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -804.275487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.275487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.005898 (E_RNA) where: Base-Base interactions energy: -579.927 where: short stacking energy: -240.521 Base-Backbone interact. energy: -0.390 local terms energy: -224.688583 where: bonds (distance) C4'-P energy: -50.037 bonds (distance) P-C4' energy: -36.176 flat angles C4'-P-C4' energy: -53.429 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -61.631 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -759.662529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.662529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.202376 (E_RNA) where: Base-Base interactions energy: -530.231 where: short stacking energy: -220.682 Base-Backbone interact. energy: -0.384 local terms energy: -231.588000 where: bonds (distance) C4'-P energy: -46.909 bonds (distance) P-C4' energy: -41.758 flat angles C4'-P-C4' energy: -56.915 flat angles P-C4'-P energy: -32.471 tors. eta vs tors. theta energy: -53.536 Dist. restrs. and SS energy: 2.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -737.178815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.178815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.634775 (E_RNA) where: Base-Base interactions energy: -526.844 where: short stacking energy: -202.380 Base-Backbone interact. energy: 0.768 local terms energy: -211.559323 where: bonds (distance) C4'-P energy: -40.779 bonds (distance) P-C4' energy: -40.658 flat angles C4'-P-C4' energy: -49.065 flat angles P-C4'-P energy: -35.137 tors. eta vs tors. theta energy: -45.919 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -724.385601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.385601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.870779 (E_RNA) where: Base-Base interactions energy: -530.833 where: short stacking energy: -222.651 Base-Backbone interact. energy: 0.550 local terms energy: -194.588279 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -41.406 flat angles C4'-P-C4' energy: -43.962 flat angles P-C4'-P energy: -25.090 tors. eta vs tors. theta energy: -55.735 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -685.680598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.680598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.719654 (E_RNA) where: Base-Base interactions energy: -494.531 where: short stacking energy: -196.900 Base-Backbone interact. energy: 0.435 local terms energy: -192.624404 where: bonds (distance) C4'-P energy: -33.692 bonds (distance) P-C4' energy: -41.208 flat angles C4'-P-C4' energy: -49.116 flat angles P-C4'-P energy: -27.976 tors. eta vs tors. theta energy: -40.632 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -643.452730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.452730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.620203 (E_RNA) where: Base-Base interactions energy: -477.074 where: short stacking energy: -179.696 Base-Backbone interact. energy: -1.000 local terms energy: -166.545770 where: bonds (distance) C4'-P energy: -30.691 bonds (distance) P-C4' energy: -34.823 flat angles C4'-P-C4' energy: -42.930 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -36.659 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -906.260279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.260279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.548670 (E_RNA) where: Base-Base interactions energy: -652.383 where: short stacking energy: -267.569 Base-Backbone interact. energy: -0.817 local terms energy: -253.349395 where: bonds (distance) C4'-P energy: -40.924 bonds (distance) P-C4' energy: -48.639 flat angles C4'-P-C4' energy: -57.620 flat angles P-C4'-P energy: -34.040 tors. eta vs tors. theta energy: -72.127 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -857.164075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.164075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.744896 (E_RNA) where: Base-Base interactions energy: -601.601 where: short stacking energy: -248.359 Base-Backbone interact. energy: -1.121 local terms energy: -255.023188 where: bonds (distance) C4'-P energy: -50.658 bonds (distance) P-C4' energy: -52.298 flat angles C4'-P-C4' energy: -48.828 flat angles P-C4'-P energy: -37.735 tors. eta vs tors. theta energy: -65.504 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -865.919719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.919719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.413774 (E_RNA) where: Base-Base interactions energy: -611.060 where: short stacking energy: -259.069 Base-Backbone interact. energy: -0.563 local terms energy: -254.791569 where: bonds (distance) C4'-P energy: -42.047 bonds (distance) P-C4' energy: -51.978 flat angles C4'-P-C4' energy: -53.783 flat angles P-C4'-P energy: -34.262 tors. eta vs tors. theta energy: -72.721 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -846.804834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.804834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.359418 (E_RNA) where: Base-Base interactions energy: -594.057 where: short stacking energy: -253.832 Base-Backbone interact. energy: -0.992 local terms energy: -252.310240 where: bonds (distance) C4'-P energy: -39.516 bonds (distance) P-C4' energy: -51.066 flat angles C4'-P-C4' energy: -58.803 flat angles P-C4'-P energy: -30.551 tors. eta vs tors. theta energy: -72.374 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -818.192595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.192595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.491362 (E_RNA) where: Base-Base interactions energy: -574.879 where: short stacking energy: -235.028 Base-Backbone interact. energy: -1.113 local terms energy: -242.499633 where: bonds (distance) C4'-P energy: -36.967 bonds (distance) P-C4' energy: -44.315 flat angles C4'-P-C4' energy: -53.071 flat angles P-C4'-P energy: -34.816 tors. eta vs tors. theta energy: -73.330 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -755.112235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.112235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.733161 (E_RNA) where: Base-Base interactions energy: -543.718 where: short stacking energy: -222.466 Base-Backbone interact. energy: 0.032 local terms energy: -215.047290 where: bonds (distance) C4'-P energy: -43.191 bonds (distance) P-C4' energy: -43.423 flat angles C4'-P-C4' energy: -47.955 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -56.570 Dist. restrs. and SS energy: 3.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -765.953786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.953786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.126605 (E_RNA) where: Base-Base interactions energy: -544.201 where: short stacking energy: -225.492 Base-Backbone interact. energy: 0.758 local terms energy: -222.683507 where: bonds (distance) C4'-P energy: -43.082 bonds (distance) P-C4' energy: -42.039 flat angles C4'-P-C4' energy: -47.613 flat angles P-C4'-P energy: -31.627 tors. eta vs tors. theta energy: -58.322 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -731.119007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.119007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.563348 (E_RNA) where: Base-Base interactions energy: -536.042 where: short stacking energy: -216.842 Base-Backbone interact. energy: -0.379 local terms energy: -195.142125 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -41.329 flat angles C4'-P-C4' energy: -46.173 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -61.111 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -683.744201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.744201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.091209 (E_RNA) where: Base-Base interactions energy: -492.750 where: short stacking energy: -189.157 Base-Backbone interact. energy: 0.196 local terms energy: -191.536837 where: bonds (distance) C4'-P energy: -41.549 bonds (distance) P-C4' energy: -34.167 flat angles C4'-P-C4' energy: -47.992 flat angles P-C4'-P energy: -28.095 tors. eta vs tors. theta energy: -39.733 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -660.195507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.195507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.104753 (E_RNA) where: Base-Base interactions energy: -461.409 where: short stacking energy: -196.370 Base-Backbone interact. energy: 0.156 local terms energy: -200.852109 where: bonds (distance) C4'-P energy: -40.225 bonds (distance) P-C4' energy: -42.177 flat angles C4'-P-C4' energy: -41.020 flat angles P-C4'-P energy: -38.159 tors. eta vs tors. theta energy: -39.272 Dist. restrs. and SS energy: 1.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -925.919456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.919456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.092494 (E_RNA) where: Base-Base interactions energy: -655.389 where: short stacking energy: -263.687 Base-Backbone interact. energy: -0.954 local terms energy: -269.749943 where: bonds (distance) C4'-P energy: -54.694 bonds (distance) P-C4' energy: -46.885 flat angles C4'-P-C4' energy: -59.806 flat angles P-C4'-P energy: -38.640 tors. eta vs tors. theta energy: -69.726 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -876.072579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.072579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.200159 (E_RNA) where: Base-Base interactions energy: -621.506 where: short stacking energy: -258.155 Base-Backbone interact. energy: -1.448 local terms energy: -253.246140 where: bonds (distance) C4'-P energy: -45.572 bonds (distance) P-C4' energy: -44.936 flat angles C4'-P-C4' energy: -55.511 flat angles P-C4'-P energy: -41.518 tors. eta vs tors. theta energy: -65.709 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -836.107949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.107949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.753717 (E_RNA) where: Base-Base interactions energy: -588.529 where: short stacking energy: -250.455 Base-Backbone interact. energy: -0.824 local terms energy: -247.400126 where: bonds (distance) C4'-P energy: -47.098 bonds (distance) P-C4' energy: -42.163 flat angles C4'-P-C4' energy: -54.380 flat angles P-C4'-P energy: -36.575 tors. eta vs tors. theta energy: -67.184 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -830.673580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.673580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.878473 (E_RNA) where: Base-Base interactions energy: -587.302 where: short stacking energy: -246.475 Base-Backbone interact. energy: 1.182 local terms energy: -245.758482 where: bonds (distance) C4'-P energy: -48.938 bonds (distance) P-C4' energy: -44.142 flat angles C4'-P-C4' energy: -53.095 flat angles P-C4'-P energy: -31.613 tors. eta vs tors. theta energy: -67.969 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -834.774176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.774176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.274661 (E_RNA) where: Base-Base interactions energy: -591.389 where: short stacking energy: -240.442 Base-Backbone interact. energy: -2.153 local terms energy: -241.732350 where: bonds (distance) C4'-P energy: -45.227 bonds (distance) P-C4' energy: -41.879 flat angles C4'-P-C4' energy: -56.819 flat angles P-C4'-P energy: -34.543 tors. eta vs tors. theta energy: -63.264 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -769.246827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.246827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.923708 (E_RNA) where: Base-Base interactions energy: -563.318 where: short stacking energy: -222.141 Base-Backbone interact. energy: 3.166 local terms energy: -209.771293 where: bonds (distance) C4'-P energy: -34.843 bonds (distance) P-C4' energy: -44.709 flat angles C4'-P-C4' energy: -46.387 flat angles P-C4'-P energy: -25.858 tors. eta vs tors. theta energy: -57.975 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -744.238619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.238619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.330559 (E_RNA) where: Base-Base interactions energy: -532.614 where: short stacking energy: -199.287 Base-Backbone interact. energy: -1.625 local terms energy: -215.091964 where: bonds (distance) C4'-P energy: -41.624 bonds (distance) P-C4' energy: -46.891 flat angles C4'-P-C4' energy: -45.876 flat angles P-C4'-P energy: -28.717 tors. eta vs tors. theta energy: -51.984 Dist. restrs. and SS energy: 5.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -743.642859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.642859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.452234 (E_RNA) where: Base-Base interactions energy: -537.156 where: short stacking energy: -215.647 Base-Backbone interact. energy: -1.439 local terms energy: -206.857062 where: bonds (distance) C4'-P energy: -35.926 bonds (distance) P-C4' energy: -44.831 flat angles C4'-P-C4' energy: -51.751 flat angles P-C4'-P energy: -25.367 tors. eta vs tors. theta energy: -48.982 Dist. restrs. and SS energy: 1.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -681.739925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.739925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.706238 (E_RNA) where: Base-Base interactions energy: -482.039 where: short stacking energy: -201.642 Base-Backbone interact. energy: -0.014 local terms energy: -200.653167 where: bonds (distance) C4'-P energy: -35.200 bonds (distance) P-C4' energy: -37.844 flat angles C4'-P-C4' energy: -48.893 flat angles P-C4'-P energy: -31.784 tors. eta vs tors. theta energy: -46.932 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -697.787777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.787777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.526539 (E_RNA) where: Base-Base interactions energy: -509.644 where: short stacking energy: -200.810 Base-Backbone interact. energy: -0.825 local terms energy: -188.057161 where: bonds (distance) C4'-P energy: -36.539 bonds (distance) P-C4' energy: -44.689 flat angles C4'-P-C4' energy: -40.977 flat angles P-C4'-P energy: -27.152 tors. eta vs tors. theta energy: -38.701 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -893.600979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.600979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.082301 (E_RNA) where: Base-Base interactions energy: -630.685 where: short stacking energy: -270.905 Base-Backbone interact. energy: -1.361 local terms energy: -263.036166 where: bonds (distance) C4'-P energy: -48.384 bonds (distance) P-C4' energy: -42.443 flat angles C4'-P-C4' energy: -57.216 flat angles P-C4'-P energy: -36.866 tors. eta vs tors. theta energy: -78.127 Dist. restrs. and SS energy: 1.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -899.273474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.273474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.534411 (E_RNA) where: Base-Base interactions energy: -659.190 where: short stacking energy: -255.803 Base-Backbone interact. energy: 0.181 local terms energy: -240.524780 where: bonds (distance) C4'-P energy: -39.304 bonds (distance) P-C4' energy: -46.084 flat angles C4'-P-C4' energy: -53.897 flat angles P-C4'-P energy: -35.504 tors. eta vs tors. theta energy: -65.737 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -868.525806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.525806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.987080 (E_RNA) where: Base-Base interactions energy: -609.581 where: short stacking energy: -264.004 Base-Backbone interact. energy: -1.399 local terms energy: -258.007261 where: bonds (distance) C4'-P energy: -51.068 bonds (distance) P-C4' energy: -47.644 flat angles C4'-P-C4' energy: -49.943 flat angles P-C4'-P energy: -35.926 tors. eta vs tors. theta energy: -73.427 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -828.757762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.757762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.400544 (E_RNA) where: Base-Base interactions energy: -602.444 where: short stacking energy: -244.269 Base-Backbone interact. energy: -0.434 local terms energy: -226.522196 where: bonds (distance) C4'-P energy: -32.667 bonds (distance) P-C4' energy: -52.654 flat angles C4'-P-C4' energy: -42.415 flat angles P-C4'-P energy: -31.895 tors. eta vs tors. theta energy: -66.891 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -824.084779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.084779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.398060 (E_RNA) where: Base-Base interactions energy: -577.452 where: short stacking energy: -244.068 Base-Backbone interact. energy: -1.215 local terms energy: -245.730995 where: bonds (distance) C4'-P energy: -40.247 bonds (distance) P-C4' energy: -48.450 flat angles C4'-P-C4' energy: -53.397 flat angles P-C4'-P energy: -37.094 tors. eta vs tors. theta energy: -66.544 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -792.256486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.256486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.195341 (E_RNA) where: Base-Base interactions energy: -578.015 where: short stacking energy: -227.648 Base-Backbone interact. energy: -0.803 local terms energy: -214.377473 where: bonds (distance) C4'-P energy: -35.969 bonds (distance) P-C4' energy: -39.722 flat angles C4'-P-C4' energy: -44.283 flat angles P-C4'-P energy: -32.421 tors. eta vs tors. theta energy: -61.982 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -745.323161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.323161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.453385 (E_RNA) where: Base-Base interactions energy: -524.785 where: short stacking energy: -225.566 Base-Backbone interact. energy: 0.604 local terms energy: -223.272831 where: bonds (distance) C4'-P energy: -40.211 bonds (distance) P-C4' energy: -48.812 flat angles C4'-P-C4' energy: -48.418 flat angles P-C4'-P energy: -26.499 tors. eta vs tors. theta energy: -59.333 Dist. restrs. and SS energy: 2.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -719.772459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.772459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.940231 (E_RNA) where: Base-Base interactions energy: -512.055 where: short stacking energy: -215.812 Base-Backbone interact. energy: 1.505 local terms energy: -211.389405 where: bonds (distance) C4'-P energy: -41.635 bonds (distance) P-C4' energy: -38.483 flat angles C4'-P-C4' energy: -47.969 flat angles P-C4'-P energy: -32.634 tors. eta vs tors. theta energy: -50.668 Dist. restrs. and SS energy: 2.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -704.692460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.692460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.292912 (E_RNA) where: Base-Base interactions energy: -518.931 where: short stacking energy: -192.668 Base-Backbone interact. energy: -1.006 local terms energy: -185.356251 where: bonds (distance) C4'-P energy: -40.240 bonds (distance) P-C4' energy: -42.514 flat angles C4'-P-C4' energy: -36.560 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -46.429 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -647.283381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.283381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.351228 (E_RNA) where: Base-Base interactions energy: -473.968 where: short stacking energy: -204.006 Base-Backbone interact. energy: -1.028 local terms energy: -176.355212 where: bonds (distance) C4'-P energy: -40.572 bonds (distance) P-C4' energy: -24.208 flat angles C4'-P-C4' energy: -40.388 flat angles P-C4'-P energy: -30.120 tors. eta vs tors. theta energy: -41.068 Dist. restrs. and SS energy: 4.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -890.483180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.483180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.928027 (E_RNA) where: Base-Base interactions energy: -623.939 where: short stacking energy: -266.370 Base-Backbone interact. energy: -3.259 local terms energy: -263.729893 where: bonds (distance) C4'-P energy: -43.149 bonds (distance) P-C4' energy: -56.636 flat angles C4'-P-C4' energy: -54.977 flat angles P-C4'-P energy: -35.207 tors. eta vs tors. theta energy: -73.761 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -881.798598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.798598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.292220 (E_RNA) where: Base-Base interactions energy: -619.721 where: short stacking energy: -257.163 Base-Backbone interact. energy: 0.598 local terms energy: -263.169287 where: bonds (distance) C4'-P energy: -43.281 bonds (distance) P-C4' energy: -55.752 flat angles C4'-P-C4' energy: -56.225 flat angles P-C4'-P energy: -34.946 tors. eta vs tors. theta energy: -72.965 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -878.977144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.977144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.174973 (E_RNA) where: Base-Base interactions energy: -629.036 where: short stacking energy: -256.989 Base-Backbone interact. energy: 1.093 local terms energy: -251.231855 where: bonds (distance) C4'-P energy: -45.540 bonds (distance) P-C4' energy: -45.381 flat angles C4'-P-C4' energy: -57.390 flat angles P-C4'-P energy: -33.130 tors. eta vs tors. theta energy: -69.791 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -858.923949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.923949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.026859 (E_RNA) where: Base-Base interactions energy: -611.682 where: short stacking energy: -253.311 Base-Backbone interact. energy: -0.164 local terms energy: -248.180121 where: bonds (distance) C4'-P energy: -44.379 bonds (distance) P-C4' energy: -44.032 flat angles C4'-P-C4' energy: -54.251 flat angles P-C4'-P energy: -36.285 tors. eta vs tors. theta energy: -69.233 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -781.170284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.170284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.997381 (E_RNA) where: Base-Base interactions energy: -556.333 where: short stacking energy: -226.836 Base-Backbone interact. energy: -1.258 local terms energy: -224.407042 where: bonds (distance) C4'-P energy: -39.461 bonds (distance) P-C4' energy: -42.681 flat angles C4'-P-C4' energy: -51.502 flat angles P-C4'-P energy: -30.652 tors. eta vs tors. theta energy: -60.111 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -784.853740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.853740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.179717 (E_RNA) where: Base-Base interactions energy: -555.793 where: short stacking energy: -214.175 Base-Backbone interact. energy: -1.658 local terms energy: -227.728517 where: bonds (distance) C4'-P energy: -31.414 bonds (distance) P-C4' energy: -44.653 flat angles C4'-P-C4' energy: -56.388 flat angles P-C4'-P energy: -39.033 tors. eta vs tors. theta energy: -56.240 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -766.377225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.377225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.804240 (E_RNA) where: Base-Base interactions energy: -544.830 where: short stacking energy: -222.583 Base-Backbone interact. energy: -0.192 local terms energy: -224.782117 where: bonds (distance) C4'-P energy: -43.194 bonds (distance) P-C4' energy: -50.651 flat angles C4'-P-C4' energy: -42.772 flat angles P-C4'-P energy: -27.940 tors. eta vs tors. theta energy: -60.224 Dist. restrs. and SS energy: 3.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -714.474921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.474921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.381581 (E_RNA) where: Base-Base interactions energy: -516.830 where: short stacking energy: -212.480 Base-Backbone interact. energy: 2.211 local terms energy: -200.761749 where: bonds (distance) C4'-P energy: -35.507 bonds (distance) P-C4' energy: -33.506 flat angles C4'-P-C4' energy: -42.149 flat angles P-C4'-P energy: -34.354 tors. eta vs tors. theta energy: -55.246 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -702.337742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.337742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.829219 (E_RNA) where: Base-Base interactions energy: -519.419 where: short stacking energy: -201.814 Base-Backbone interact. energy: -0.528 local terms energy: -183.881622 where: bonds (distance) C4'-P energy: -20.490 bonds (distance) P-C4' energy: -45.855 flat angles C4'-P-C4' energy: -38.157 flat angles P-C4'-P energy: -30.794 tors. eta vs tors. theta energy: -48.586 Dist. restrs. and SS energy: 1.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -681.038515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.038515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.681458 (E_RNA) where: Base-Base interactions energy: -508.373 where: short stacking energy: -196.998 Base-Backbone interact. energy: -0.981 local terms energy: -172.326766 where: bonds (distance) C4'-P energy: -30.079 bonds (distance) P-C4' energy: -29.024 flat angles C4'-P-C4' energy: -40.958 flat angles P-C4'-P energy: -26.334 tors. eta vs tors. theta energy: -45.933 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -881.039561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.039561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.660834 (E_RNA) where: Base-Base interactions energy: -615.646 where: short stacking energy: -263.304 Base-Backbone interact. energy: -2.263 local terms energy: -263.751952 where: bonds (distance) C4'-P energy: -56.043 bonds (distance) P-C4' energy: -44.932 flat angles C4'-P-C4' energy: -56.201 flat angles P-C4'-P energy: -35.650 tors. eta vs tors. theta energy: -70.925 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -869.928107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.928107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.704233 (E_RNA) where: Base-Base interactions energy: -610.335 where: short stacking energy: -260.362 Base-Backbone interact. energy: -3.982 local terms energy: -256.387557 where: bonds (distance) C4'-P energy: -50.645 bonds (distance) P-C4' energy: -47.589 flat angles C4'-P-C4' energy: -53.278 flat angles P-C4'-P energy: -38.672 tors. eta vs tors. theta energy: -66.202 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -861.668161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.668161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.729126 (E_RNA) where: Base-Base interactions energy: -631.030 where: short stacking energy: -241.799 Base-Backbone interact. energy: 1.076 local terms energy: -232.774749 where: bonds (distance) C4'-P energy: -40.990 bonds (distance) P-C4' energy: -44.129 flat angles C4'-P-C4' energy: -46.975 flat angles P-C4'-P energy: -33.915 tors. eta vs tors. theta energy: -66.767 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -836.743623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.743623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.498126 (E_RNA) where: Base-Base interactions energy: -589.946 where: short stacking energy: -242.680 Base-Backbone interact. energy: 3.923 local terms energy: -251.474302 where: bonds (distance) C4'-P energy: -50.693 bonds (distance) P-C4' energy: -45.065 flat angles C4'-P-C4' energy: -54.297 flat angles P-C4'-P energy: -32.996 tors. eta vs tors. theta energy: -68.423 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -818.606715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.606715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.359797 (E_RNA) where: Base-Base interactions energy: -590.138 where: short stacking energy: -240.932 Base-Backbone interact. energy: 0.603 local terms energy: -230.824723 where: bonds (distance) C4'-P energy: -40.560 bonds (distance) P-C4' energy: -35.434 flat angles C4'-P-C4' energy: -56.542 flat angles P-C4'-P energy: -33.096 tors. eta vs tors. theta energy: -65.193 Dist. restrs. and SS energy: 1.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -771.760964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.760964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.632789 (E_RNA) where: Base-Base interactions energy: -551.674 where: short stacking energy: -226.687 Base-Backbone interact. energy: 1.560 local terms energy: -222.518811 where: bonds (distance) C4'-P energy: -38.848 bonds (distance) P-C4' energy: -43.731 flat angles C4'-P-C4' energy: -51.583 flat angles P-C4'-P energy: -29.100 tors. eta vs tors. theta energy: -59.257 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -750.666065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.666065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.925767 (E_RNA) where: Base-Base interactions energy: -536.375 where: short stacking energy: -212.935 Base-Backbone interact. energy: -1.529 local terms energy: -213.021023 where: bonds (distance) C4'-P energy: -39.073 bonds (distance) P-C4' energy: -41.994 flat angles C4'-P-C4' energy: -41.549 flat angles P-C4'-P energy: -32.769 tors. eta vs tors. theta energy: -57.636 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -748.236354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.236354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.213603 (E_RNA) where: Base-Base interactions energy: -533.747 where: short stacking energy: -227.197 Base-Backbone interact. energy: -0.309 local terms energy: -219.157968 where: bonds (distance) C4'-P energy: -33.147 bonds (distance) P-C4' energy: -38.963 flat angles C4'-P-C4' energy: -50.672 flat angles P-C4'-P energy: -33.918 tors. eta vs tors. theta energy: -62.458 Dist. restrs. and SS energy: 4.977 (S_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: 182 Temperature: 1.300000 Total energy: -695.493763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.493763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.574460 (E_RNA) where: Base-Base interactions energy: -519.958 where: short stacking energy: -188.088 Base-Backbone interact. energy: -0.632 local terms energy: -174.984137 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -36.678 flat angles C4'-P-C4' energy: -44.574 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -47.476 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -677.405190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.405190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.622169 (E_RNA) where: Base-Base interactions energy: -487.857 where: short stacking energy: -194.785 Base-Backbone interact. energy: -0.129 local terms energy: -191.636882 where: bonds (distance) C4'-P energy: -37.866 bonds (distance) P-C4' energy: -37.489 flat angles C4'-P-C4' energy: -48.307 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -47.030 Dist. restrs. and SS energy: 2.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -882.613945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.613945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.020444 (E_RNA) where: Base-Base interactions energy: -626.924 where: short stacking energy: -259.378 Base-Backbone interact. energy: -1.863 local terms energy: -255.233678 where: bonds (distance) C4'-P energy: -49.000 bonds (distance) P-C4' energy: -46.569 flat angles C4'-P-C4' energy: -56.505 flat angles P-C4'-P energy: -34.307 tors. eta vs tors. theta energy: -68.852 Dist. restrs. and SS energy: 1.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -878.597745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.597745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.126570 (E_RNA) where: Base-Base interactions energy: -626.447 where: short stacking energy: -232.571 Base-Backbone interact. energy: 4.107 local terms energy: -256.787325 where: bonds (distance) C4'-P energy: -49.334 bonds (distance) P-C4' energy: -51.328 flat angles C4'-P-C4' energy: -57.045 flat angles P-C4'-P energy: -35.048 tors. eta vs tors. theta energy: -64.033 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -851.524799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.524799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.396345 (E_RNA) where: Base-Base interactions energy: -607.656 where: short stacking energy: -259.402 Base-Backbone interact. energy: -1.602 local terms energy: -243.138829 where: bonds (distance) C4'-P energy: -44.665 bonds (distance) P-C4' energy: -42.312 flat angles C4'-P-C4' energy: -57.982 flat angles P-C4'-P energy: -29.150 tors. eta vs tors. theta energy: -69.030 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -837.420389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.420389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.502005 (E_RNA) where: Base-Base interactions energy: -602.230 where: short stacking energy: -237.427 Base-Backbone interact. energy: 0.503 local terms energy: -236.775037 where: bonds (distance) C4'-P energy: -39.088 bonds (distance) P-C4' energy: -42.595 flat angles C4'-P-C4' energy: -56.757 flat angles P-C4'-P energy: -32.630 tors. eta vs tors. theta energy: -65.706 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -813.031377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.031377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.013696 (E_RNA) where: Base-Base interactions energy: -561.924 where: short stacking energy: -233.149 Base-Backbone interact. energy: -1.440 local terms energy: -250.649844 where: bonds (distance) C4'-P energy: -48.382 bonds (distance) P-C4' energy: -48.019 flat angles C4'-P-C4' energy: -54.944 flat angles P-C4'-P energy: -38.584 tors. eta vs tors. theta energy: -60.720 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -783.524470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.524470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.935540 (E_RNA) where: Base-Base interactions energy: -562.131 where: short stacking energy: -222.089 Base-Backbone interact. energy: -1.825 local terms energy: -219.979400 where: bonds (distance) C4'-P energy: -40.536 bonds (distance) P-C4' energy: -44.271 flat angles C4'-P-C4' energy: -49.758 flat angles P-C4'-P energy: -31.123 tors. eta vs tors. theta energy: -54.291 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -745.376899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.376899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.132189 (E_RNA) where: Base-Base interactions energy: -541.267 where: short stacking energy: -238.036 Base-Backbone interact. energy: 2.246 local terms energy: -207.111061 where: bonds (distance) C4'-P energy: -36.129 bonds (distance) P-C4' energy: -40.856 flat angles C4'-P-C4' energy: -46.511 flat angles P-C4'-P energy: -28.026 tors. eta vs tors. theta energy: -55.589 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -745.618973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.618973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.373560 (E_RNA) where: Base-Base interactions energy: -530.982 where: short stacking energy: -217.075 Base-Backbone interact. energy: 0.706 local terms energy: -216.097097 where: bonds (distance) C4'-P energy: -38.852 bonds (distance) P-C4' energy: -45.302 flat angles C4'-P-C4' energy: -48.175 flat angles P-C4'-P energy: -32.145 tors. eta vs tors. theta energy: -51.622 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -674.038335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.038335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.371194 (E_RNA) where: Base-Base interactions energy: -482.388 where: short stacking energy: -201.575 Base-Backbone interact. energy: -0.806 local terms energy: -191.176979 where: bonds (distance) C4'-P energy: -41.459 bonds (distance) P-C4' energy: -35.915 flat angles C4'-P-C4' energy: -37.147 flat angles P-C4'-P energy: -38.319 tors. eta vs tors. theta energy: -38.338 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -652.996839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.996839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.649111 (E_RNA) where: Base-Base interactions energy: -452.855 where: short stacking energy: -191.367 Base-Backbone interact. energy: -0.675 local terms energy: -201.118741 where: bonds (distance) C4'-P energy: -36.359 bonds (distance) P-C4' energy: -32.387 flat angles C4'-P-C4' energy: -44.633 flat angles P-C4'-P energy: -33.706 tors. eta vs tors. theta energy: -54.033 Dist. restrs. and SS energy: 1.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -901.165847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.165847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.518152 (E_RNA) where: Base-Base interactions energy: -647.934 where: short stacking energy: -250.475 Base-Backbone interact. energy: -0.790 local terms energy: -252.794169 where: bonds (distance) C4'-P energy: -48.120 bonds (distance) P-C4' energy: -49.756 flat angles C4'-P-C4' energy: -47.861 flat angles P-C4'-P energy: -41.059 tors. eta vs tors. theta energy: -65.999 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -856.003260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.003260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.267621 (E_RNA) where: Base-Base interactions energy: -596.646 where: short stacking energy: -243.729 Base-Backbone interact. energy: -0.790 local terms energy: -258.831729 where: bonds (distance) C4'-P energy: -48.419 bonds (distance) P-C4' energy: -49.581 flat angles C4'-P-C4' energy: -53.000 flat angles P-C4'-P energy: -39.987 tors. eta vs tors. theta energy: -67.845 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -856.828841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.828841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.548182 (E_RNA) where: Base-Base interactions energy: -612.637 where: short stacking energy: -251.339 Base-Backbone interact. energy: -1.114 local terms energy: -244.797258 where: bonds (distance) C4'-P energy: -40.905 bonds (distance) P-C4' energy: -42.173 flat angles C4'-P-C4' energy: -53.672 flat angles P-C4'-P energy: -37.269 tors. eta vs tors. theta energy: -70.779 Dist. restrs. and SS energy: 1.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -837.746391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.746391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.347917 (E_RNA) where: Base-Base interactions energy: -583.207 where: short stacking energy: -252.857 Base-Backbone interact. energy: -1.812 local terms energy: -254.329611 where: bonds (distance) C4'-P energy: -48.699 bonds (distance) P-C4' energy: -52.591 flat angles C4'-P-C4' energy: -54.380 flat angles P-C4'-P energy: -26.703 tors. eta vs tors. theta energy: -71.956 Dist. restrs. and SS energy: 1.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -818.530956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.530956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.016105 (E_RNA) where: Base-Base interactions energy: -589.389 where: short stacking energy: -244.239 Base-Backbone interact. energy: 0.228 local terms energy: -230.855796 where: bonds (distance) C4'-P energy: -41.767 bonds (distance) P-C4' energy: -41.418 flat angles C4'-P-C4' energy: -45.546 flat angles P-C4'-P energy: -36.143 tors. eta vs tors. theta energy: -65.982 Dist. restrs. and SS energy: 1.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -767.159565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.159565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.623942 (E_RNA) where: Base-Base interactions energy: -542.741 where: short stacking energy: -218.401 Base-Backbone interact. energy: -0.174 local terms energy: -224.709362 where: bonds (distance) C4'-P energy: -39.948 bonds (distance) P-C4' energy: -43.849 flat angles C4'-P-C4' energy: -52.618 flat angles P-C4'-P energy: -33.090 tors. eta vs tors. theta energy: -55.205 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -762.890277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.890277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.412836 (E_RNA) where: Base-Base interactions energy: -541.609 where: short stacking energy: -231.883 Base-Backbone interact. energy: -2.015 local terms energy: -219.788989 where: bonds (distance) C4'-P energy: -36.204 bonds (distance) P-C4' energy: -44.041 flat angles C4'-P-C4' energy: -50.699 flat angles P-C4'-P energy: -26.651 tors. eta vs tors. theta energy: -62.194 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -708.785388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.785388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.567741 (E_RNA) where: Base-Base interactions energy: -516.484 where: short stacking energy: -213.887 Base-Backbone interact. energy: -1.345 local terms energy: -191.737818 where: bonds (distance) C4'-P energy: -30.542 bonds (distance) P-C4' energy: -45.352 flat angles C4'-P-C4' energy: -36.906 flat angles P-C4'-P energy: -27.944 tors. eta vs tors. theta energy: -50.993 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -692.392038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.392038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.810896 (E_RNA) where: Base-Base interactions energy: -509.626 where: short stacking energy: -217.716 Base-Backbone interact. energy: -1.634 local terms energy: -181.550920 where: bonds (distance) C4'-P energy: -33.585 bonds (distance) P-C4' energy: -35.492 flat angles C4'-P-C4' energy: -45.913 flat angles P-C4'-P energy: -26.730 tors. eta vs tors. theta energy: -39.832 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -647.619955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.619955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.387581 (E_RNA) where: Base-Base interactions energy: -431.814 where: short stacking energy: -171.813 Base-Backbone interact. energy: 1.094 local terms energy: -217.667029 where: bonds (distance) C4'-P energy: -41.237 bonds (distance) P-C4' energy: -43.267 flat angles C4'-P-C4' energy: -53.531 flat angles P-C4'-P energy: -35.432 tors. eta vs tors. theta energy: -44.199 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -917.031551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.031551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.178042 (E_RNA) where: Base-Base interactions energy: -662.335 where: short stacking energy: -258.495 Base-Backbone interact. energy: -0.669 local terms energy: -254.173378 where: bonds (distance) C4'-P energy: -49.502 bonds (distance) P-C4' energy: -49.561 flat angles C4'-P-C4' energy: -48.784 flat angles P-C4'-P energy: -39.716 tors. eta vs tors. theta energy: -66.609 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -876.090299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.090299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.361283 (E_RNA) where: Base-Base interactions energy: -622.618 where: short stacking energy: -269.452 Base-Backbone interact. energy: -0.847 local terms energy: -252.896265 where: bonds (distance) C4'-P energy: -46.558 bonds (distance) P-C4' energy: -39.649 flat angles C4'-P-C4' energy: -57.991 flat angles P-C4'-P energy: -36.190 tors. eta vs tors. theta energy: -72.507 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -836.811874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.811874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.700420 (E_RNA) where: Base-Base interactions energy: -597.471 where: short stacking energy: -243.381 Base-Backbone interact. energy: -0.554 local terms energy: -239.675556 where: bonds (distance) C4'-P energy: -48.736 bonds (distance) P-C4' energy: -31.463 flat angles C4'-P-C4' energy: -55.884 flat angles P-C4'-P energy: -38.547 tors. eta vs tors. theta energy: -65.046 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -853.219644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.219644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.223682 (E_RNA) where: Base-Base interactions energy: -596.429 where: short stacking energy: -258.835 Base-Backbone interact. energy: -0.434 local terms energy: -257.361005 where: bonds (distance) C4'-P energy: -47.950 bonds (distance) P-C4' energy: -43.702 flat angles C4'-P-C4' energy: -53.005 flat angles P-C4'-P energy: -36.503 tors. eta vs tors. theta energy: -76.201 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -782.137729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.137729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.220133 (E_RNA) where: Base-Base interactions energy: -551.668 where: short stacking energy: -222.907 Base-Backbone interact. energy: -0.761 local terms energy: -230.790813 where: bonds (distance) C4'-P energy: -44.783 bonds (distance) P-C4' energy: -42.673 flat angles C4'-P-C4' energy: -50.569 flat angles P-C4'-P energy: -33.182 tors. eta vs tors. theta energy: -59.584 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -783.611501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.611501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.114309 (E_RNA) where: Base-Base interactions energy: -552.655 where: short stacking energy: -234.042 Base-Backbone interact. energy: -3.334 local terms energy: -228.125316 where: bonds (distance) C4'-P energy: -40.069 bonds (distance) P-C4' energy: -47.965 flat angles C4'-P-C4' energy: -50.257 flat angles P-C4'-P energy: -32.712 tors. eta vs tors. theta energy: -57.123 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -746.810434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.810434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.989433 (E_RNA) where: Base-Base interactions energy: -525.440 where: short stacking energy: -217.319 Base-Backbone interact. energy: -0.966 local terms energy: -220.583322 where: bonds (distance) C4'-P energy: -39.140 bonds (distance) P-C4' energy: -41.100 flat angles C4'-P-C4' energy: -44.507 flat angles P-C4'-P energy: -35.952 tors. eta vs tors. theta energy: -59.885 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -730.816596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.816596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.660987 (E_RNA) where: Base-Base interactions energy: -515.155 where: short stacking energy: -195.882 Base-Backbone interact. energy: -1.416 local terms energy: -215.089964 where: bonds (distance) C4'-P energy: -38.494 bonds (distance) P-C4' energy: -40.546 flat angles C4'-P-C4' energy: -46.823 flat angles P-C4'-P energy: -36.702 tors. eta vs tors. theta energy: -52.525 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -692.531618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.531618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.912438 (E_RNA) where: Base-Base interactions energy: -495.704 where: short stacking energy: -197.888 Base-Backbone interact. energy: -1.109 local terms energy: -196.098673 where: bonds (distance) C4'-P energy: -42.545 bonds (distance) P-C4' energy: -35.750 flat angles C4'-P-C4' energy: -40.976 flat angles P-C4'-P energy: -34.710 tors. eta vs tors. theta energy: -42.119 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -674.827839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.827839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.143782 (E_RNA) where: Base-Base interactions energy: -471.288 where: short stacking energy: -182.970 Base-Backbone interact. energy: -1.040 local terms energy: -202.815619 where: bonds (distance) C4'-P energy: -41.609 bonds (distance) P-C4' energy: -40.729 flat angles C4'-P-C4' energy: -45.640 flat angles P-C4'-P energy: -35.861 tors. eta vs tors. theta energy: -38.976 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -889.223553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.223553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.691862 (E_RNA) where: Base-Base interactions energy: -622.400 where: short stacking energy: -265.310 Base-Backbone interact. energy: -0.750 local terms energy: -266.542272 where: bonds (distance) C4'-P energy: -52.702 bonds (distance) P-C4' energy: -46.114 flat angles C4'-P-C4' energy: -53.805 flat angles P-C4'-P energy: -35.783 tors. eta vs tors. theta energy: -78.138 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -908.531723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.531723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.788165 (E_RNA) where: Base-Base interactions energy: -651.029 where: short stacking energy: -263.030 Base-Backbone interact. energy: 0.098 local terms energy: -257.857663 where: bonds (distance) C4'-P energy: -45.425 bonds (distance) P-C4' energy: -47.564 flat angles C4'-P-C4' energy: -50.782 flat angles P-C4'-P energy: -38.895 tors. eta vs tors. theta energy: -75.192 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -847.050947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.050947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.686186 (E_RNA) where: Base-Base interactions energy: -608.739 where: short stacking energy: -243.074 Base-Backbone interact. energy: -1.607 local terms energy: -237.340477 where: bonds (distance) C4'-P energy: -35.636 bonds (distance) P-C4' energy: -47.812 flat angles C4'-P-C4' energy: -54.400 flat angles P-C4'-P energy: -32.481 tors. eta vs tors. theta energy: -67.012 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -831.916189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.916189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.474561 (E_RNA) where: Base-Base interactions energy: -587.027 where: short stacking energy: -244.885 Base-Backbone interact. energy: 0.128 local terms energy: -245.575531 where: bonds (distance) C4'-P energy: -49.883 bonds (distance) P-C4' energy: -45.773 flat angles C4'-P-C4' energy: -48.564 flat angles P-C4'-P energy: -35.614 tors. eta vs tors. theta energy: -65.742 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -784.235894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.235894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.455510 (E_RNA) where: Base-Base interactions energy: -561.334 where: short stacking energy: -222.552 Base-Backbone interact. energy: -1.578 local terms energy: -222.543684 where: bonds (distance) C4'-P energy: -45.441 bonds (distance) P-C4' energy: -44.591 flat angles C4'-P-C4' energy: -49.879 flat angles P-C4'-P energy: -31.156 tors. eta vs tors. theta energy: -51.476 Dist. restrs. and SS energy: 1.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -757.347672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.347672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.009494 (E_RNA) where: Base-Base interactions energy: -543.310 where: short stacking energy: -211.932 Base-Backbone interact. energy: 0.500 local terms energy: -216.199154 where: bonds (distance) C4'-P energy: -43.592 bonds (distance) P-C4' energy: -33.071 flat angles C4'-P-C4' energy: -44.073 flat angles P-C4'-P energy: -37.077 tors. eta vs tors. theta energy: -58.386 Dist. restrs. and SS energy: 1.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -714.692804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.692804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.887472 (E_RNA) where: Base-Base interactions energy: -512.265 where: short stacking energy: -216.776 Base-Backbone interact. energy: -0.153 local terms energy: -202.470006 where: bonds (distance) C4'-P energy: -38.573 bonds (distance) P-C4' energy: -46.779 flat angles C4'-P-C4' energy: -46.911 flat angles P-C4'-P energy: -25.719 tors. eta vs tors. theta energy: -44.488 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -752.018358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.018358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.082417 (E_RNA) where: Base-Base interactions energy: -541.795 where: short stacking energy: -235.422 Base-Backbone interact. energy: 0.323 local terms energy: -211.609876 where: bonds (distance) C4'-P energy: -44.965 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -51.201 flat angles P-C4'-P energy: -26.353 tors. eta vs tors. theta energy: -60.809 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -688.629533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.629533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.976013 (E_RNA) where: Base-Base interactions energy: -498.760 where: short stacking energy: -193.937 Base-Backbone interact. energy: -0.161 local terms energy: -190.054413 where: bonds (distance) C4'-P energy: -38.500 bonds (distance) P-C4' energy: -37.815 flat angles C4'-P-C4' energy: -37.718 flat angles P-C4'-P energy: -30.935 tors. eta vs tors. theta energy: -45.085 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -678.307814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.307814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.886168 (E_RNA) where: Base-Base interactions energy: -482.168 where: short stacking energy: -193.377 Base-Backbone interact. energy: 0.372 local terms energy: -197.090504 where: bonds (distance) C4'-P energy: -35.725 bonds (distance) P-C4' energy: -45.571 flat angles C4'-P-C4' energy: -48.349 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -47.569 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -899.728126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.728126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.274419 (E_RNA) where: Base-Base interactions energy: -639.178 where: short stacking energy: -255.428 Base-Backbone interact. energy: 3.059 local terms energy: -265.155347 where: bonds (distance) C4'-P energy: -45.427 bonds (distance) P-C4' energy: -53.482 flat angles C4'-P-C4' energy: -48.047 flat angles P-C4'-P energy: -45.989 tors. eta vs tors. theta energy: -72.210 Dist. restrs. and SS energy: 1.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -901.453316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.453316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.563180 (E_RNA) where: Base-Base interactions energy: -637.411 where: short stacking energy: -250.423 Base-Backbone interact. energy: -0.676 local terms energy: -263.475351 where: bonds (distance) C4'-P energy: -47.432 bonds (distance) P-C4' energy: -52.964 flat angles C4'-P-C4' energy: -57.822 flat angles P-C4'-P energy: -36.645 tors. eta vs tors. theta energy: -68.613 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -841.658350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.658350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.157166 (E_RNA) where: Base-Base interactions energy: -591.380 where: short stacking energy: -258.526 Base-Backbone interact. energy: -1.312 local terms energy: -249.464727 where: bonds (distance) C4'-P energy: -48.966 bonds (distance) P-C4' energy: -49.424 flat angles C4'-P-C4' energy: -53.964 flat angles P-C4'-P energy: -33.279 tors. eta vs tors. theta energy: -63.831 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -819.983390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.983390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.647407 (E_RNA) where: Base-Base interactions energy: -596.367 where: short stacking energy: -242.729 Base-Backbone interact. energy: -0.069 local terms energy: -224.211306 where: bonds (distance) C4'-P energy: -36.337 bonds (distance) P-C4' energy: -44.739 flat angles C4'-P-C4' energy: -50.075 flat angles P-C4'-P energy: -35.513 tors. eta vs tors. theta energy: -57.548 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -802.840679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.840679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.293185 (E_RNA) where: Base-Base interactions energy: -580.961 where: short stacking energy: -224.332 Base-Backbone interact. energy: 3.697 local terms energy: -227.029357 where: bonds (distance) C4'-P energy: -37.222 bonds (distance) P-C4' energy: -49.719 flat angles C4'-P-C4' energy: -48.556 flat angles P-C4'-P energy: -29.796 tors. eta vs tors. theta energy: -61.738 Dist. restrs. and SS energy: 1.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -804.868413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.868413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.469993 (E_RNA) where: Base-Base interactions energy: -561.961 where: short stacking energy: -244.102 Base-Backbone interact. energy: -0.678 local terms energy: -242.831375 where: bonds (distance) C4'-P energy: -42.138 bonds (distance) P-C4' energy: -47.214 flat angles C4'-P-C4' energy: -54.794 flat angles P-C4'-P energy: -38.192 tors. eta vs tors. theta energy: -60.494 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -728.490179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.490179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.866601 (E_RNA) where: Base-Base interactions energy: -527.347 where: short stacking energy: -207.025 Base-Backbone interact. energy: -1.462 local terms energy: -200.057419 where: bonds (distance) C4'-P energy: -43.397 bonds (distance) P-C4' energy: -39.942 flat angles C4'-P-C4' energy: -43.403 flat angles P-C4'-P energy: -26.339 tors. eta vs tors. theta energy: -46.976 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -754.646678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.646678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.332328 (E_RNA) where: Base-Base interactions energy: -543.461 where: short stacking energy: -216.753 Base-Backbone interact. energy: -0.499 local terms energy: -213.372336 where: bonds (distance) C4'-P energy: -37.399 bonds (distance) P-C4' energy: -45.394 flat angles C4'-P-C4' energy: -49.623 flat angles P-C4'-P energy: -26.417 tors. eta vs tors. theta energy: -54.538 Dist. restrs. and SS energy: 2.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -684.153650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.153650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.454966 (E_RNA) where: Base-Base interactions energy: -485.717 where: short stacking energy: -191.130 Base-Backbone interact. energy: -0.382 local terms energy: -198.356113 where: bonds (distance) C4'-P energy: -49.434 bonds (distance) P-C4' energy: -39.178 flat angles C4'-P-C4' energy: -40.324 flat angles P-C4'-P energy: -29.388 tors. eta vs tors. theta energy: -40.033 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -655.150159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.150159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.637546 (E_RNA) where: Base-Base interactions energy: -476.528 where: short stacking energy: -185.277 Base-Backbone interact. energy: -0.686 local terms energy: -178.423587 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -42.999 flat angles C4'-P-C4' energy: -38.647 flat angles P-C4'-P energy: -28.110 tors. eta vs tors. theta energy: -42.432 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -906.226444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.226444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.415381 (E_RNA) where: Base-Base interactions energy: -648.416 where: short stacking energy: -252.467 Base-Backbone interact. energy: -1.023 local terms energy: -257.976192 where: bonds (distance) C4'-P energy: -44.356 bonds (distance) P-C4' energy: -48.799 flat angles C4'-P-C4' energy: -54.465 flat angles P-C4'-P energy: -44.031 tors. eta vs tors. theta energy: -66.324 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -868.569894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.569894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.050641 (E_RNA) where: Base-Base interactions energy: -596.753 where: short stacking energy: -248.918 Base-Backbone interact. energy: 0.016 local terms energy: -272.313160 where: bonds (distance) C4'-P energy: -54.526 bonds (distance) P-C4' energy: -57.806 flat angles C4'-P-C4' energy: -59.028 flat angles P-C4'-P energy: -32.872 tors. eta vs tors. theta energy: -68.081 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -845.288216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.288216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.608585 (E_RNA) where: Base-Base interactions energy: -598.709 where: short stacking energy: -235.111 Base-Backbone interact. energy: 3.662 local terms energy: -251.560893 where: bonds (distance) C4'-P energy: -43.378 bonds (distance) P-C4' energy: -46.461 flat angles C4'-P-C4' energy: -57.936 flat angles P-C4'-P energy: -39.677 tors. eta vs tors. theta energy: -64.108 Dist. restrs. and SS energy: 1.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -808.254192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.254192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.585285 (E_RNA) where: Base-Base interactions energy: -579.201 where: short stacking energy: -243.949 Base-Backbone interact. energy: -1.325 local terms energy: -228.059789 where: bonds (distance) C4'-P energy: -39.917 bonds (distance) P-C4' energy: -37.976 flat angles C4'-P-C4' energy: -51.650 flat angles P-C4'-P energy: -36.399 tors. eta vs tors. theta energy: -62.118 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -811.752473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.752473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.101955 (E_RNA) where: Base-Base interactions energy: -579.576 where: short stacking energy: -243.008 Base-Backbone interact. energy: -0.821 local terms energy: -231.704487 where: bonds (distance) C4'-P energy: -49.805 bonds (distance) P-C4' energy: -41.211 flat angles C4'-P-C4' energy: -44.418 flat angles P-C4'-P energy: -35.155 tors. eta vs tors. theta energy: -61.116 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -747.993623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.993623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.729339 (E_RNA) where: Base-Base interactions energy: -532.919 where: short stacking energy: -217.982 Base-Backbone interact. energy: 0.476 local terms energy: -216.287015 where: bonds (distance) C4'-P energy: -32.769 bonds (distance) P-C4' energy: -50.006 flat angles C4'-P-C4' energy: -45.698 flat angles P-C4'-P energy: -33.016 tors. eta vs tors. theta energy: -54.797 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -771.636749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.636749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.480958 (E_RNA) where: Base-Base interactions energy: -554.478 where: short stacking energy: -220.174 Base-Backbone interact. energy: -1.189 local terms energy: -216.813507 where: bonds (distance) C4'-P energy: -37.409 bonds (distance) P-C4' energy: -46.355 flat angles C4'-P-C4' energy: -49.445 flat angles P-C4'-P energy: -25.518 tors. eta vs tors. theta energy: -58.087 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -712.239803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.239803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.669613 (E_RNA) where: Base-Base interactions energy: -510.517 where: short stacking energy: -193.072 Base-Backbone interact. energy: -2.071 local terms energy: -201.080969 where: bonds (distance) C4'-P energy: -35.103 bonds (distance) P-C4' energy: -46.854 flat angles C4'-P-C4' energy: -47.223 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -50.173 Dist. restrs. and SS energy: 1.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -687.458165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.458165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.190101 (E_RNA) where: Base-Base interactions energy: -494.629 where: short stacking energy: -197.962 Base-Backbone interact. energy: -0.016 local terms energy: -193.545003 where: bonds (distance) C4'-P energy: -38.921 bonds (distance) P-C4' energy: -41.308 flat angles C4'-P-C4' energy: -37.530 flat angles P-C4'-P energy: -30.176 tors. eta vs tors. theta energy: -45.611 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -723.597316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.597316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.969130 (E_RNA) where: Base-Base interactions energy: -507.692 where: short stacking energy: -201.644 Base-Backbone interact. energy: -0.693 local terms energy: -215.584088 where: bonds (distance) C4'-P energy: -46.145 bonds (distance) P-C4' energy: -39.695 flat angles C4'-P-C4' energy: -49.769 flat angles P-C4'-P energy: -29.084 tors. eta vs tors. theta energy: -50.891 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -910.732902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.732902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.238793 (E_RNA) where: Base-Base interactions energy: -646.846 where: short stacking energy: -262.328 Base-Backbone interact. energy: 0.497 local terms energy: -264.889724 where: bonds (distance) C4'-P energy: -47.202 bonds (distance) P-C4' energy: -55.788 flat angles C4'-P-C4' energy: -54.774 flat angles P-C4'-P energy: -36.248 tors. eta vs tors. theta energy: -70.879 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -868.640950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.640950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.841078 (E_RNA) where: Base-Base interactions energy: -624.498 where: short stacking energy: -263.723 Base-Backbone interact. energy: -0.520 local terms energy: -243.823322 where: bonds (distance) C4'-P energy: -41.361 bonds (distance) P-C4' energy: -45.800 flat angles C4'-P-C4' energy: -51.649 flat angles P-C4'-P energy: -37.731 tors. eta vs tors. theta energy: -67.282 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -835.779167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.779167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.528306 (E_RNA) where: Base-Base interactions energy: -594.529 where: short stacking energy: -255.649 Base-Backbone interact. energy: -1.353 local terms energy: -240.646180 where: bonds (distance) C4'-P energy: -30.387 bonds (distance) P-C4' energy: -49.656 flat angles C4'-P-C4' energy: -60.788 flat angles P-C4'-P energy: -34.905 tors. eta vs tors. theta energy: -64.910 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -817.570698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.570698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.988259 (E_RNA) where: Base-Base interactions energy: -579.652 where: short stacking energy: -232.500 Base-Backbone interact. energy: -1.329 local terms energy: -237.007313 where: bonds (distance) C4'-P energy: -36.051 bonds (distance) P-C4' energy: -42.390 flat angles C4'-P-C4' energy: -54.134 flat angles P-C4'-P energy: -37.459 tors. eta vs tors. theta energy: -66.973 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -796.947023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.947023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.954651 (E_RNA) where: Base-Base interactions energy: -569.635 where: short stacking energy: -220.352 Base-Backbone interact. energy: -1.627 local terms energy: -226.692663 where: bonds (distance) C4'-P energy: -38.647 bonds (distance) P-C4' energy: -39.687 flat angles C4'-P-C4' energy: -51.825 flat angles P-C4'-P energy: -32.037 tors. eta vs tors. theta energy: -64.497 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -791.432709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.432709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.083272 (E_RNA) where: Base-Base interactions energy: -552.101 where: short stacking energy: -226.874 Base-Backbone interact. energy: -1.150 local terms energy: -238.832489 where: bonds (distance) C4'-P energy: -42.756 bonds (distance) P-C4' energy: -49.754 flat angles C4'-P-C4' energy: -55.178 flat angles P-C4'-P energy: -29.908 tors. eta vs tors. theta energy: -61.236 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -752.596689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.596689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.277076 (E_RNA) where: Base-Base interactions energy: -539.615 where: short stacking energy: -225.901 Base-Backbone interact. energy: -2.155 local terms energy: -212.507230 where: bonds (distance) C4'-P energy: -41.132 bonds (distance) P-C4' energy: -38.366 flat angles C4'-P-C4' energy: -53.968 flat angles P-C4'-P energy: -25.785 tors. eta vs tors. theta energy: -53.256 Dist. restrs. and SS energy: 1.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -715.543792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.543792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.485941 (E_RNA) where: Base-Base interactions energy: -517.653 where: short stacking energy: -215.085 Base-Backbone interact. energy: -0.584 local terms energy: -198.248697 where: bonds (distance) C4'-P energy: -40.420 bonds (distance) P-C4' energy: -49.202 flat angles C4'-P-C4' energy: -38.564 flat angles P-C4'-P energy: -24.822 tors. eta vs tors. theta energy: -45.241 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -677.194603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.194603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.605797 (E_RNA) where: Base-Base interactions energy: -490.926 where: short stacking energy: -199.739 Base-Backbone interact. energy: -0.680 local terms energy: -185.999914 where: bonds (distance) C4'-P energy: -37.459 bonds (distance) P-C4' energy: -41.545 flat angles C4'-P-C4' energy: -41.271 flat angles P-C4'-P energy: -23.987 tors. eta vs tors. theta energy: -41.738 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -720.460227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.460227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.972184 (E_RNA) where: Base-Base interactions energy: -512.247 where: short stacking energy: -210.292 Base-Backbone interact. energy: 5.157 local terms energy: -213.882820 where: bonds (distance) C4'-P energy: -48.785 bonds (distance) P-C4' energy: -36.733 flat angles C4'-P-C4' energy: -44.757 flat angles P-C4'-P energy: -33.785 tors. eta vs tors. theta energy: -49.822 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -906.925644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.925644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.282536 (E_RNA) where: Base-Base interactions energy: -642.137 where: short stacking energy: -250.149 Base-Backbone interact. energy: -1.401 local terms energy: -263.744546 where: bonds (distance) C4'-P energy: -51.608 bonds (distance) P-C4' energy: -52.151 flat angles C4'-P-C4' energy: -59.251 flat angles P-C4'-P energy: -33.483 tors. eta vs tors. theta energy: -67.251 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -872.197169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.197169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.359818 (E_RNA) where: Base-Base interactions energy: -613.063 where: short stacking energy: -279.172 Base-Backbone interact. energy: -1.235 local terms energy: -258.061280 where: bonds (distance) C4'-P energy: -46.293 bonds (distance) P-C4' energy: -51.803 flat angles C4'-P-C4' energy: -54.131 flat angles P-C4'-P energy: -30.846 tors. eta vs tors. theta energy: -74.988 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -854.453253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.453253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.289350 (E_RNA) where: Base-Base interactions energy: -611.023 where: short stacking energy: -260.001 Base-Backbone interact. energy: 2.135 local terms energy: -246.400989 where: bonds (distance) C4'-P energy: -37.303 bonds (distance) P-C4' energy: -46.674 flat angles C4'-P-C4' energy: -55.649 flat angles P-C4'-P energy: -36.301 tors. eta vs tors. theta energy: -70.473 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -832.278638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.278638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.684135 (E_RNA) where: Base-Base interactions energy: -596.521 where: short stacking energy: -242.222 Base-Backbone interact. energy: -1.151 local terms energy: -236.012613 where: bonds (distance) C4'-P energy: -39.255 bonds (distance) P-C4' energy: -44.595 flat angles C4'-P-C4' energy: -50.542 flat angles P-C4'-P energy: -36.219 tors. eta vs tors. theta energy: -65.402 Dist. restrs. and SS energy: 1.405 (S_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: -788.841600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.841600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.534559 (E_RNA) where: Base-Base interactions energy: -562.494 where: short stacking energy: -231.340 Base-Backbone interact. energy: -0.867 local terms energy: -226.173108 where: bonds (distance) C4'-P energy: -40.478 bonds (distance) P-C4' energy: -40.763 flat angles C4'-P-C4' energy: -50.785 flat angles P-C4'-P energy: -38.570 tors. eta vs tors. theta energy: -55.578 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -764.512002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.512002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.295424 (E_RNA) where: Base-Base interactions energy: -537.258 where: short stacking energy: -227.185 Base-Backbone interact. energy: -0.003 local terms energy: -229.034336 where: bonds (distance) C4'-P energy: -44.859 bonds (distance) P-C4' energy: -42.960 flat angles C4'-P-C4' energy: -49.420 flat angles P-C4'-P energy: -31.327 tors. eta vs tors. theta energy: -60.469 Dist. restrs. and SS energy: 1.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -729.972990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.972990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.534164 (E_RNA) where: Base-Base interactions energy: -534.229 where: short stacking energy: -207.673 Base-Backbone interact. energy: -0.701 local terms energy: -195.603854 where: bonds (distance) C4'-P energy: -34.086 bonds (distance) P-C4' energy: -36.752 flat angles C4'-P-C4' energy: -43.451 flat angles P-C4'-P energy: -30.650 tors. eta vs tors. theta energy: -50.665 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -731.944184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.944184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.731807 (E_RNA) where: Base-Base interactions energy: -515.278 where: short stacking energy: -210.130 Base-Backbone interact. energy: -2.597 local terms energy: -214.856666 where: bonds (distance) C4'-P energy: -33.854 bonds (distance) P-C4' energy: -48.853 flat angles C4'-P-C4' energy: -39.038 flat angles P-C4'-P energy: -36.875 tors. eta vs tors. theta energy: -56.235 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -694.887175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.887175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.336019 (E_RNA) where: Base-Base interactions energy: -489.164 where: short stacking energy: -193.102 Base-Backbone interact. energy: 1.102 local terms energy: -207.273958 where: bonds (distance) C4'-P energy: -36.030 bonds (distance) P-C4' energy: -39.297 flat angles C4'-P-C4' energy: -49.684 flat angles P-C4'-P energy: -32.327 tors. eta vs tors. theta energy: -49.935 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -694.816373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.816373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.345798 (E_RNA) where: Base-Base interactions energy: -488.692 where: short stacking energy: -192.713 Base-Backbone interact. energy: 0.883 local terms energy: -207.536594 where: bonds (distance) C4'-P energy: -39.273 bonds (distance) P-C4' energy: -47.422 flat angles C4'-P-C4' energy: -46.514 flat angles P-C4'-P energy: -27.018 tors. eta vs tors. theta energy: -47.310 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -905.050254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.050254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.183918 (E_RNA) where: Base-Base interactions energy: -639.981 where: short stacking energy: -244.544 Base-Backbone interact. energy: -0.693 local terms energy: -264.509565 where: bonds (distance) C4'-P energy: -51.901 bonds (distance) P-C4' energy: -51.985 flat angles C4'-P-C4' energy: -54.829 flat angles P-C4'-P energy: -43.962 tors. eta vs tors. theta energy: -61.832 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -873.241153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.241153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.650720 (E_RNA) where: Base-Base interactions energy: -615.349 where: short stacking energy: -257.133 Base-Backbone interact. energy: -0.993 local terms energy: -257.309219 where: bonds (distance) C4'-P energy: -45.287 bonds (distance) P-C4' energy: -47.428 flat angles C4'-P-C4' energy: -54.289 flat angles P-C4'-P energy: -37.226 tors. eta vs tors. theta energy: -73.079 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -845.414607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.414607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.565407 (E_RNA) where: Base-Base interactions energy: -619.149 where: short stacking energy: -259.915 Base-Backbone interact. energy: 1.102 local terms energy: -228.518899 where: bonds (distance) C4'-P energy: -41.556 bonds (distance) P-C4' energy: -52.414 flat angles C4'-P-C4' energy: -45.607 flat angles P-C4'-P energy: -29.521 tors. eta vs tors. theta energy: -59.420 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -844.104375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.104375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.227527 (E_RNA) where: Base-Base interactions energy: -612.114 where: short stacking energy: -252.039 Base-Backbone interact. energy: -1.912 local terms energy: -232.201865 where: bonds (distance) C4'-P energy: -41.685 bonds (distance) P-C4' energy: -41.026 flat angles C4'-P-C4' energy: -56.543 flat angles P-C4'-P energy: -31.168 tors. eta vs tors. theta energy: -61.781 Dist. restrs. and SS energy: 2.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -802.202903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.202903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.128915 (E_RNA) where: Base-Base interactions energy: -578.226 where: short stacking energy: -229.117 Base-Backbone interact. energy: -0.790 local terms energy: -224.113297 where: bonds (distance) C4'-P energy: -47.560 bonds (distance) P-C4' energy: -38.575 flat angles C4'-P-C4' energy: -52.235 flat angles P-C4'-P energy: -34.042 tors. eta vs tors. theta energy: -51.702 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -752.276531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.276531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.374210 (E_RNA) where: Base-Base interactions energy: -543.784 where: short stacking energy: -210.179 Base-Backbone interact. energy: 0.734 local terms energy: -210.324888 where: bonds (distance) C4'-P energy: -42.850 bonds (distance) P-C4' energy: -44.611 flat angles C4'-P-C4' energy: -38.298 flat angles P-C4'-P energy: -32.150 tors. eta vs tors. theta energy: -52.417 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -742.006687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.006687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.246250 (E_RNA) where: Base-Base interactions energy: -542.631 where: short stacking energy: -230.247 Base-Backbone interact. energy: -1.275 local terms energy: -199.340789 where: bonds (distance) C4'-P energy: -38.392 bonds (distance) P-C4' energy: -37.764 flat angles C4'-P-C4' energy: -43.681 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -60.476 Dist. restrs. and SS energy: 1.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -744.795528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.795528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.307442 (E_RNA) where: Base-Base interactions energy: -537.137 where: short stacking energy: -215.223 Base-Backbone interact. energy: -1.458 local terms energy: -206.712411 where: bonds (distance) C4'-P energy: -30.851 bonds (distance) P-C4' energy: -43.985 flat angles C4'-P-C4' energy: -47.990 flat angles P-C4'-P energy: -29.847 tors. eta vs tors. theta energy: -54.039 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -700.681396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.681396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.066256 (E_RNA) where: Base-Base interactions energy: -509.397 where: short stacking energy: -191.630 Base-Backbone interact. energy: -0.293 local terms energy: -191.376874 where: bonds (distance) C4'-P energy: -35.524 bonds (distance) P-C4' energy: -36.481 flat angles C4'-P-C4' energy: -40.136 flat angles P-C4'-P energy: -34.106 tors. eta vs tors. theta energy: -45.130 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -668.150408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.150408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.746044 (E_RNA) where: Base-Base interactions energy: -482.602 where: short stacking energy: -196.723 Base-Backbone interact. energy: -0.533 local terms energy: -185.611638 where: bonds (distance) C4'-P energy: -35.446 bonds (distance) P-C4' energy: -39.509 flat angles C4'-P-C4' energy: -46.293 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -41.235 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -889.918730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.918730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.623330 (E_RNA) where: Base-Base interactions energy: -627.455 where: short stacking energy: -262.531 Base-Backbone interact. energy: -1.072 local terms energy: -262.096119 where: bonds (distance) C4'-P energy: -47.718 bonds (distance) P-C4' energy: -52.945 flat angles C4'-P-C4' energy: -53.964 flat angles P-C4'-P energy: -36.131 tors. eta vs tors. theta energy: -71.339 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -892.001732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.001732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.197192 (E_RNA) where: Base-Base interactions energy: -647.358 where: short stacking energy: -255.209 Base-Backbone interact. energy: -0.511 local terms energy: -244.328699 where: bonds (distance) C4'-P energy: -41.808 bonds (distance) P-C4' energy: -44.500 flat angles C4'-P-C4' energy: -58.424 flat angles P-C4'-P energy: -34.611 tors. eta vs tors. theta energy: -64.986 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -844.448605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.448605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.804230 (E_RNA) where: Base-Base interactions energy: -604.589 where: short stacking energy: -251.600 Base-Backbone interact. energy: 1.490 local terms energy: -241.705027 where: bonds (distance) C4'-P energy: -42.792 bonds (distance) P-C4' energy: -51.092 flat angles C4'-P-C4' energy: -52.864 flat angles P-C4'-P energy: -32.903 tors. eta vs tors. theta energy: -62.054 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -816.079549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.079549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.269743 (E_RNA) where: Base-Base interactions energy: -574.191 where: short stacking energy: -248.461 Base-Backbone interact. energy: -0.776 local terms energy: -241.302854 where: bonds (distance) C4'-P energy: -41.496 bonds (distance) P-C4' energy: -41.770 flat angles C4'-P-C4' energy: -56.062 flat angles P-C4'-P energy: -40.040 tors. eta vs tors. theta energy: -61.934 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -813.394193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.394193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.432188 (E_RNA) where: Base-Base interactions energy: -596.016 where: short stacking energy: -241.688 Base-Backbone interact. energy: 3.532 local terms energy: -221.948431 where: bonds (distance) C4'-P energy: -31.826 bonds (distance) P-C4' energy: -44.784 flat angles C4'-P-C4' energy: -49.824 flat angles P-C4'-P energy: -34.213 tors. eta vs tors. theta energy: -61.301 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -760.649600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.649600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.142069 (E_RNA) where: Base-Base interactions energy: -549.297 where: short stacking energy: -232.988 Base-Backbone interact. energy: -0.645 local terms energy: -211.200526 where: bonds (distance) C4'-P energy: -48.495 bonds (distance) P-C4' energy: -43.789 flat angles C4'-P-C4' energy: -45.530 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: -55.302 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -737.397871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.397871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.912953 (E_RNA) where: Base-Base interactions energy: -523.393 where: short stacking energy: -195.172 Base-Backbone interact. energy: -1.033 local terms energy: -213.487063 where: bonds (distance) C4'-P energy: -40.392 bonds (distance) P-C4' energy: -50.301 flat angles C4'-P-C4' energy: -46.209 flat angles P-C4'-P energy: -27.314 tors. eta vs tors. theta energy: -49.271 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -716.993092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.993092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.424010 (E_RNA) where: Base-Base interactions energy: -516.424 where: short stacking energy: -205.303 Base-Backbone interact. energy: 0.281 local terms energy: -201.280345 where: bonds (distance) C4'-P energy: -36.989 bonds (distance) P-C4' energy: -35.786 flat angles C4'-P-C4' energy: -48.547 flat angles P-C4'-P energy: -34.586 tors. eta vs tors. theta energy: -45.373 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -681.940437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.940437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.547295 (E_RNA) where: Base-Base interactions energy: -485.895 where: short stacking energy: -190.062 Base-Backbone interact. energy: -0.491 local terms energy: -196.161062 where: bonds (distance) C4'-P energy: -34.828 bonds (distance) P-C4' energy: -39.308 flat angles C4'-P-C4' energy: -44.269 flat angles P-C4'-P energy: -32.962 tors. eta vs tors. theta energy: -44.794 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -697.611714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.611714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.192554 (E_RNA) where: Base-Base interactions energy: -490.781 where: short stacking energy: -192.657 Base-Backbone interact. energy: -0.185 local terms energy: -207.226738 where: bonds (distance) C4'-P energy: -41.828 bonds (distance) P-C4' energy: -34.966 flat angles C4'-P-C4' energy: -47.846 flat angles P-C4'-P energy: -28.396 tors. eta vs tors. theta energy: -54.190 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -918.200544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.200544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.318219 (E_RNA) where: Base-Base interactions energy: -652.601 where: short stacking energy: -281.432 Base-Backbone interact. energy: -1.375 local terms energy: -264.342790 where: bonds (distance) C4'-P energy: -45.302 bonds (distance) P-C4' energy: -50.577 flat angles C4'-P-C4' energy: -57.104 flat angles P-C4'-P energy: -35.180 tors. eta vs tors. theta energy: -76.180 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -892.125578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.125578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.597788 (E_RNA) where: Base-Base interactions energy: -632.088 where: short stacking energy: -259.687 Base-Backbone interact. energy: -0.715 local terms energy: -259.795006 where: bonds (distance) C4'-P energy: -45.674 bonds (distance) P-C4' energy: -46.159 flat angles C4'-P-C4' energy: -58.866 flat angles P-C4'-P energy: -39.044 tors. eta vs tors. theta energy: -70.052 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -843.927599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.927599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.793500 (E_RNA) where: Base-Base interactions energy: -600.626 where: short stacking energy: -253.509 Base-Backbone interact. energy: -1.023 local terms energy: -243.144817 where: bonds (distance) C4'-P energy: -46.136 bonds (distance) P-C4' energy: -45.536 flat angles C4'-P-C4' energy: -45.299 flat angles P-C4'-P energy: -42.715 tors. eta vs tors. theta energy: -63.457 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -838.195383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.195383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.232755 (E_RNA) where: Base-Base interactions energy: -616.970 where: short stacking energy: -247.615 Base-Backbone interact. energy: -1.660 local terms energy: -219.602554 where: bonds (distance) C4'-P energy: -43.334 bonds (distance) P-C4' energy: -37.167 flat angles C4'-P-C4' energy: -51.573 flat angles P-C4'-P energy: -30.292 tors. eta vs tors. theta energy: -57.237 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -815.817679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.817679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.187247 (E_RNA) where: Base-Base interactions energy: -592.645 where: short stacking energy: -249.218 Base-Backbone interact. energy: 0.871 local terms energy: -224.413629 where: bonds (distance) C4'-P energy: -37.938 bonds (distance) P-C4' energy: -41.761 flat angles C4'-P-C4' energy: -48.790 flat angles P-C4'-P energy: -36.769 tors. eta vs tors. theta energy: -59.156 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -748.313971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.313971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.409539 (E_RNA) where: Base-Base interactions energy: -535.084 where: short stacking energy: -223.316 Base-Backbone interact. energy: -1.786 local terms energy: -212.539810 where: bonds (distance) C4'-P energy: -37.120 bonds (distance) P-C4' energy: -37.812 flat angles C4'-P-C4' energy: -50.414 flat angles P-C4'-P energy: -28.439 tors. eta vs tors. theta energy: -58.755 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -746.899037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.899037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.479276 (E_RNA) where: Base-Base interactions energy: -538.167 where: short stacking energy: -229.645 Base-Backbone interact. energy: -0.801 local terms energy: -208.511202 where: bonds (distance) C4'-P energy: -34.677 bonds (distance) P-C4' energy: -40.233 flat angles C4'-P-C4' energy: -51.212 flat angles P-C4'-P energy: -26.940 tors. eta vs tors. theta energy: -55.450 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -726.194959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.194959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.604421 (E_RNA) where: Base-Base interactions energy: -504.906 where: short stacking energy: -202.448 Base-Backbone interact. energy: -0.070 local terms energy: -221.628159 where: bonds (distance) C4'-P energy: -45.296 bonds (distance) P-C4' energy: -49.065 flat angles C4'-P-C4' energy: -46.437 flat angles P-C4'-P energy: -29.200 tors. eta vs tors. theta energy: -51.631 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -734.983350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.983350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.760809 (E_RNA) where: Base-Base interactions energy: -514.700 where: short stacking energy: -211.482 Base-Backbone interact. energy: -0.809 local terms energy: -220.252465 where: bonds (distance) C4'-P energy: -40.423 bonds (distance) P-C4' energy: -42.785 flat angles C4'-P-C4' energy: -52.822 flat angles P-C4'-P energy: -30.814 tors. eta vs tors. theta energy: -53.408 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -684.400972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.400972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.520020 (E_RNA) where: Base-Base interactions energy: -498.288 where: short stacking energy: -201.296 Base-Backbone interact. energy: -0.847 local terms energy: -187.384471 where: bonds (distance) C4'-P energy: -28.712 bonds (distance) P-C4' energy: -47.247 flat angles C4'-P-C4' energy: -43.023 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -42.771 Dist. restrs. and SS energy: 2.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -898.954581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.954581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.464422 (E_RNA) where: Base-Base interactions energy: -631.152 where: short stacking energy: -266.484 Base-Backbone interact. energy: 0.542 local terms energy: -268.854193 where: bonds (distance) C4'-P energy: -45.617 bonds (distance) P-C4' energy: -50.682 flat angles C4'-P-C4' energy: -58.467 flat angles P-C4'-P energy: -39.992 tors. eta vs tors. theta energy: -74.097 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -882.764758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.764758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.021937 (E_RNA) where: Base-Base interactions energy: -636.771 where: short stacking energy: -248.444 Base-Backbone interact. energy: 0.175 local terms energy: -246.425916 where: bonds (distance) C4'-P energy: -46.374 bonds (distance) P-C4' energy: -43.948 flat angles C4'-P-C4' energy: -52.854 flat angles P-C4'-P energy: -42.046 tors. eta vs tors. theta energy: -61.205 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -861.564358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.564358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.422009 (E_RNA) where: Base-Base interactions energy: -599.678 where: short stacking energy: -262.338 Base-Backbone interact. energy: -0.885 local terms energy: -261.858320 where: bonds (distance) C4'-P energy: -44.213 bonds (distance) P-C4' energy: -49.226 flat angles C4'-P-C4' energy: -55.581 flat angles P-C4'-P energy: -43.860 tors. eta vs tors. theta energy: -68.980 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -826.217365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.217365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.549928 (E_RNA) where: Base-Base interactions energy: -603.832 where: short stacking energy: -245.330 Base-Backbone interact. energy: -0.389 local terms energy: -222.328406 where: bonds (distance) C4'-P energy: -45.294 bonds (distance) P-C4' energy: -48.107 flat angles C4'-P-C4' energy: -46.323 flat angles P-C4'-P energy: -27.820 tors. eta vs tors. theta energy: -54.785 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -800.183561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.183561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.374498 (E_RNA) where: Base-Base interactions energy: -577.507 where: short stacking energy: -217.883 Base-Backbone interact. energy: -0.656 local terms energy: -223.211322 where: bonds (distance) C4'-P energy: -39.411 bonds (distance) P-C4' energy: -44.570 flat angles C4'-P-C4' energy: -45.731 flat angles P-C4'-P energy: -33.565 tors. eta vs tors. theta energy: -59.935 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -769.200357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.200357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.424911 (E_RNA) where: Base-Base interactions energy: -527.127 where: short stacking energy: -199.058 Base-Backbone interact. energy: -1.662 local terms energy: -240.636199 where: bonds (distance) C4'-P energy: -48.740 bonds (distance) P-C4' energy: -45.759 flat angles C4'-P-C4' energy: -57.575 flat angles P-C4'-P energy: -40.015 tors. eta vs tors. theta energy: -48.548 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -742.025092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.025092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.730378 (E_RNA) where: Base-Base interactions energy: -503.607 where: short stacking energy: -208.527 Base-Backbone interact. energy: -1.695 local terms energy: -237.428910 where: bonds (distance) C4'-P energy: -41.987 bonds (distance) P-C4' energy: -51.259 flat angles C4'-P-C4' energy: -50.025 flat angles P-C4'-P energy: -37.972 tors. eta vs tors. theta energy: -56.186 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -717.621083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.621083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.563416 (E_RNA) where: Base-Base interactions energy: -509.104 where: short stacking energy: -200.912 Base-Backbone interact. energy: 0.639 local terms energy: -211.098703 where: bonds (distance) C4'-P energy: -46.531 bonds (distance) P-C4' energy: -45.137 flat angles C4'-P-C4' energy: -43.567 flat angles P-C4'-P energy: -30.468 tors. eta vs tors. theta energy: -45.396 Dist. restrs. and SS energy: 1.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -715.533457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.533457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.709154 (E_RNA) where: Base-Base interactions energy: -509.340 where: short stacking energy: -206.254 Base-Backbone interact. energy: -0.695 local terms energy: -206.674803 where: bonds (distance) C4'-P energy: -43.699 bonds (distance) P-C4' energy: -34.794 flat angles C4'-P-C4' energy: -43.715 flat angles P-C4'-P energy: -29.183 tors. eta vs tors. theta energy: -55.284 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -685.155151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.155151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.567165 (E_RNA) where: Base-Base interactions energy: -480.305 where: short stacking energy: -193.992 Base-Backbone interact. energy: -0.444 local terms energy: -204.817554 where: bonds (distance) C4'-P energy: -41.285 bonds (distance) P-C4' energy: -44.981 flat angles C4'-P-C4' energy: -46.065 flat angles P-C4'-P energy: -27.674 tors. eta vs tors. theta energy: -44.813 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -897.869525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.869525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.828440 (E_RNA) where: Base-Base interactions energy: -627.411 where: short stacking energy: -277.569 Base-Backbone interact. energy: -0.273 local terms energy: -272.144918 where: bonds (distance) C4'-P energy: -43.086 bonds (distance) P-C4' energy: -48.992 flat angles C4'-P-C4' energy: -59.603 flat angles P-C4'-P energy: -42.437 tors. eta vs tors. theta energy: -78.026 Dist. restrs. and SS energy: 1.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -891.938534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.938534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.276045 (E_RNA) where: Base-Base interactions energy: -634.410 where: short stacking energy: -259.375 Base-Backbone interact. energy: -1.824 local terms energy: -256.041227 where: bonds (distance) C4'-P energy: -45.442 bonds (distance) P-C4' energy: -44.785 flat angles C4'-P-C4' energy: -56.766 flat angles P-C4'-P energy: -36.355 tors. eta vs tors. theta energy: -72.694 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -834.943707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.943707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.367247 (E_RNA) where: Base-Base interactions energy: -592.032 where: short stacking energy: -236.036 Base-Backbone interact. energy: -0.391 local terms energy: -242.943869 where: bonds (distance) C4'-P energy: -42.914 bonds (distance) P-C4' energy: -46.707 flat angles C4'-P-C4' energy: -50.267 flat angles P-C4'-P energy: -41.438 tors. eta vs tors. theta energy: -61.618 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -857.750802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.750802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.015438 (E_RNA) where: Base-Base interactions energy: -605.711 where: short stacking energy: -242.478 Base-Backbone interact. energy: -2.117 local terms energy: -251.187354 where: bonds (distance) C4'-P energy: -43.790 bonds (distance) P-C4' energy: -46.111 flat angles C4'-P-C4' energy: -57.783 flat angles P-C4'-P energy: -36.382 tors. eta vs tors. theta energy: -67.122 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -820.513686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.513686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.903271 (E_RNA) where: Base-Base interactions energy: -571.398 where: short stacking energy: -240.319 Base-Backbone interact. energy: -0.633 local terms energy: -248.872386 where: bonds (distance) C4'-P energy: -40.728 bonds (distance) P-C4' energy: -52.301 flat angles C4'-P-C4' energy: -55.916 flat angles P-C4'-P energy: -36.496 tors. eta vs tors. theta energy: -63.431 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -743.526136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.526136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.112034 (E_RNA) where: Base-Base interactions energy: -516.778 where: short stacking energy: -226.515 Base-Backbone interact. energy: -1.688 local terms energy: -225.646864 where: bonds (distance) C4'-P energy: -43.204 bonds (distance) P-C4' energy: -49.045 flat angles C4'-P-C4' energy: -44.935 flat angles P-C4'-P energy: -29.753 tors. eta vs tors. theta energy: -58.709 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -749.173133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.173133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.783200 (E_RNA) where: Base-Base interactions energy: -536.314 where: short stacking energy: -225.161 Base-Backbone interact. energy: -1.708 local terms energy: -211.760515 where: bonds (distance) C4'-P energy: -34.889 bonds (distance) P-C4' energy: -40.315 flat angles C4'-P-C4' energy: -40.909 flat angles P-C4'-P energy: -39.002 tors. eta vs tors. theta energy: -56.645 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -737.401554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.401554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.696021 (E_RNA) where: Base-Base interactions energy: -533.033 where: short stacking energy: -222.745 Base-Backbone interact. energy: -0.822 local terms energy: -204.840901 where: bonds (distance) C4'-P energy: -33.070 bonds (distance) P-C4' energy: -37.009 flat angles C4'-P-C4' energy: -49.813 flat angles P-C4'-P energy: -25.942 tors. eta vs tors. theta energy: -59.006 Dist. restrs. and SS energy: 1.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -706.062602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.062602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.121617 (E_RNA) where: Base-Base interactions energy: -494.212 where: short stacking energy: -190.912 Base-Backbone interact. energy: -0.613 local terms energy: -212.295732 where: bonds (distance) C4'-P energy: -36.190 bonds (distance) P-C4' energy: -47.904 flat angles C4'-P-C4' energy: -51.391 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: -52.267 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -660.664706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.664706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.612965 (E_RNA) where: Base-Base interactions energy: -465.299 where: short stacking energy: -177.853 Base-Backbone interact. energy: -0.868 local terms energy: -195.446353 where: bonds (distance) C4'-P energy: -38.614 bonds (distance) P-C4' energy: -38.778 flat angles C4'-P-C4' energy: -43.474 flat angles P-C4'-P energy: -35.255 tors. eta vs tors. theta energy: -39.326 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -897.406534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.406534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.356838 (E_RNA) where: Base-Base interactions energy: -648.777 where: short stacking energy: -268.587 Base-Backbone interact. energy: 3.629 local terms energy: -253.208642 where: bonds (distance) C4'-P energy: -45.447 bonds (distance) P-C4' energy: -47.404 flat angles C4'-P-C4' energy: -54.238 flat angles P-C4'-P energy: -39.685 tors. eta vs tors. theta energy: -66.435 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -876.837180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.837180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.048229 (E_RNA) where: Base-Base interactions energy: -612.851 where: short stacking energy: -256.762 Base-Backbone interact. energy: 0.616 local terms energy: -265.812640 where: bonds (distance) C4'-P energy: -46.381 bonds (distance) P-C4' energy: -52.630 flat angles C4'-P-C4' energy: -55.771 flat angles P-C4'-P energy: -37.407 tors. eta vs tors. theta energy: -73.625 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -874.407017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.407017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.310066 (E_RNA) where: Base-Base interactions energy: -619.802 where: short stacking energy: -252.048 Base-Backbone interact. energy: 0.398 local terms energy: -255.906555 where: bonds (distance) C4'-P energy: -40.638 bonds (distance) P-C4' energy: -54.503 flat angles C4'-P-C4' energy: -55.010 flat angles P-C4'-P energy: -37.183 tors. eta vs tors. theta energy: -68.572 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -824.202710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.202710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.390045 (E_RNA) where: Base-Base interactions energy: -599.148 where: short stacking energy: -239.728 Base-Backbone interact. energy: -1.165 local terms energy: -224.077451 where: bonds (distance) C4'-P energy: -40.967 bonds (distance) P-C4' energy: -48.583 flat angles C4'-P-C4' energy: -44.491 flat angles P-C4'-P energy: -30.938 tors. eta vs tors. theta energy: -59.099 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -807.646292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.646292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.597324 (E_RNA) where: Base-Base interactions energy: -582.652 where: short stacking energy: -240.476 Base-Backbone interact. energy: -1.662 local terms energy: -224.283529 where: bonds (distance) C4'-P energy: -41.588 bonds (distance) P-C4' energy: -46.599 flat angles C4'-P-C4' energy: -51.654 flat angles P-C4'-P energy: -30.337 tors. eta vs tors. theta energy: -54.105 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -765.111713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.111713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.766108 (E_RNA) where: Base-Base interactions energy: -558.879 where: short stacking energy: -223.071 Base-Backbone interact. energy: -1.013 local terms energy: -205.873443 where: bonds (distance) C4'-P energy: -37.231 bonds (distance) P-C4' energy: -36.470 flat angles C4'-P-C4' energy: -44.800 flat angles P-C4'-P energy: -33.870 tors. eta vs tors. theta energy: -53.503 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -749.137698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.137698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.924589 (E_RNA) where: Base-Base interactions energy: -537.806 where: short stacking energy: -226.834 Base-Backbone interact. energy: -0.193 local terms energy: -211.925066 where: bonds (distance) C4'-P energy: -34.818 bonds (distance) P-C4' energy: -40.281 flat angles C4'-P-C4' energy: -45.731 flat angles P-C4'-P energy: -25.168 tors. eta vs tors. theta energy: -65.927 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -712.140119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.140119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.552124 (E_RNA) where: Base-Base interactions energy: -500.964 where: short stacking energy: -215.248 Base-Backbone interact. energy: -1.178 local terms energy: -210.409727 where: bonds (distance) C4'-P energy: -36.930 bonds (distance) P-C4' energy: -42.608 flat angles C4'-P-C4' energy: -41.279 flat angles P-C4'-P energy: -38.190 tors. eta vs tors. theta energy: -51.403 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -721.556914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.556914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.889465 (E_RNA) where: Base-Base interactions energy: -507.578 where: short stacking energy: -213.000 Base-Backbone interact. energy: 0.322 local terms energy: -214.633782 where: bonds (distance) C4'-P energy: -39.430 bonds (distance) P-C4' energy: -38.124 flat angles C4'-P-C4' energy: -51.020 flat angles P-C4'-P energy: -30.652 tors. eta vs tors. theta energy: -55.408 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -673.771669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.771669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.633677 (E_RNA) where: Base-Base interactions energy: -480.818 where: short stacking energy: -189.511 Base-Backbone interact. energy: -0.895 local terms energy: -192.920670 where: bonds (distance) C4'-P energy: -38.374 bonds (distance) P-C4' energy: -38.436 flat angles C4'-P-C4' energy: -33.523 flat angles P-C4'-P energy: -31.323 tors. eta vs tors. theta energy: -51.264 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -901.847966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.847966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.247649 (E_RNA) where: Base-Base interactions energy: -641.012 where: short stacking energy: -253.241 Base-Backbone interact. energy: 1.974 local terms energy: -263.209459 where: bonds (distance) C4'-P energy: -51.984 bonds (distance) P-C4' energy: -52.170 flat angles C4'-P-C4' energy: -53.373 flat angles P-C4'-P energy: -39.813 tors. eta vs tors. theta energy: -65.870 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -875.392926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.392926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.650836 (E_RNA) where: Base-Base interactions energy: -607.912 where: short stacking energy: -259.431 Base-Backbone interact. energy: -1.724 local terms energy: -266.015216 where: bonds (distance) C4'-P energy: -52.536 bonds (distance) P-C4' energy: -51.535 flat angles C4'-P-C4' energy: -53.963 flat angles P-C4'-P energy: -35.600 tors. eta vs tors. theta energy: -72.381 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -851.679475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.679475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.499667 (E_RNA) where: Base-Base interactions energy: -609.050 where: short stacking energy: -247.382 Base-Backbone interact. energy: -0.415 local terms energy: -243.034347 where: bonds (distance) C4'-P energy: -44.833 bonds (distance) P-C4' energy: -48.474 flat angles C4'-P-C4' energy: -46.279 flat angles P-C4'-P energy: -38.278 tors. eta vs tors. theta energy: -65.170 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -831.099736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.099736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.357799 (E_RNA) where: Base-Base interactions energy: -592.078 where: short stacking energy: -253.165 Base-Backbone interact. energy: -1.843 local terms energy: -237.435946 where: bonds (distance) C4'-P energy: -44.229 bonds (distance) P-C4' energy: -44.564 flat angles C4'-P-C4' energy: -47.111 flat angles P-C4'-P energy: -31.583 tors. eta vs tors. theta energy: -69.949 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -809.010972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.010972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.167184 (E_RNA) where: Base-Base interactions energy: -584.761 where: short stacking energy: -234.568 Base-Backbone interact. energy: -1.476 local terms energy: -222.929684 where: bonds (distance) C4'-P energy: -47.188 bonds (distance) P-C4' energy: -41.376 flat angles C4'-P-C4' energy: -54.389 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -55.908 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -784.478214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.478214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.770066 (E_RNA) where: Base-Base interactions energy: -548.885 where: short stacking energy: -231.925 Base-Backbone interact. energy: 1.407 local terms energy: -237.291504 where: bonds (distance) C4'-P energy: -49.383 bonds (distance) P-C4' energy: -43.309 flat angles C4'-P-C4' energy: -55.689 flat angles P-C4'-P energy: -39.401 tors. eta vs tors. theta energy: -49.509 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -738.428466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.428466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.472537 (E_RNA) where: Base-Base interactions energy: -522.010 where: short stacking energy: -199.193 Base-Backbone interact. energy: -0.724 local terms energy: -216.738312 where: bonds (distance) C4'-P energy: -47.951 bonds (distance) P-C4' energy: -42.779 flat angles C4'-P-C4' energy: -46.820 flat angles P-C4'-P energy: -31.617 tors. eta vs tors. theta energy: -47.571 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -693.224489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.224489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.148852 (E_RNA) where: Base-Base interactions energy: -496.561 where: short stacking energy: -195.984 Base-Backbone interact. energy: -1.327 local terms energy: -196.260908 where: bonds (distance) C4'-P energy: -44.137 bonds (distance) P-C4' energy: -38.887 flat angles C4'-P-C4' energy: -39.168 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -53.428 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -717.712622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.712622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.913642 (E_RNA) where: Base-Base interactions energy: -503.304 where: short stacking energy: -217.755 Base-Backbone interact. energy: -0.025 local terms energy: -215.583973 where: bonds (distance) C4'-P energy: -37.006 bonds (distance) P-C4' energy: -50.660 flat angles C4'-P-C4' energy: -39.891 flat angles P-C4'-P energy: -34.483 tors. eta vs tors. theta energy: -53.544 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -669.356855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.356855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.823226 (E_RNA) where: Base-Base interactions energy: -474.552 where: short stacking energy: -187.990 Base-Backbone interact. energy: 1.046 local terms energy: -197.316616 where: bonds (distance) C4'-P energy: -43.272 bonds (distance) P-C4' energy: -38.113 flat angles C4'-P-C4' energy: -39.830 flat angles P-C4'-P energy: -32.932 tors. eta vs tors. theta energy: -43.171 Dist. restrs. and SS energy: 1.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -923.526896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.526896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.764900 (E_RNA) where: Base-Base interactions energy: -658.625 where: short stacking energy: -270.189 Base-Backbone interact. energy: -1.845 local terms energy: -263.295535 where: bonds (distance) C4'-P energy: -49.287 bonds (distance) P-C4' energy: -47.989 flat angles C4'-P-C4' energy: -55.887 flat angles P-C4'-P energy: -39.344 tors. eta vs tors. theta energy: -70.787 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -883.832249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.832249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.645868 (E_RNA) where: Base-Base interactions energy: -622.823 where: short stacking energy: -255.103 Base-Backbone interact. energy: -0.937 local terms energy: -260.885939 where: bonds (distance) C4'-P energy: -47.958 bonds (distance) P-C4' energy: -47.506 flat angles C4'-P-C4' energy: -50.240 flat angles P-C4'-P energy: -41.196 tors. eta vs tors. theta energy: -73.987 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -847.957440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.957440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.348069 (E_RNA) where: Base-Base interactions energy: -586.763 where: short stacking energy: -231.872 Base-Backbone interact. energy: 0.186 local terms energy: -261.771097 where: bonds (distance) C4'-P energy: -54.603 bonds (distance) P-C4' energy: -53.033 flat angles C4'-P-C4' energy: -48.928 flat angles P-C4'-P energy: -38.026 tors. eta vs tors. theta energy: -67.180 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -844.072056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.072056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.059734 (E_RNA) where: Base-Base interactions energy: -600.028 where: short stacking energy: -249.159 Base-Backbone interact. energy: 0.387 local terms energy: -245.418262 where: bonds (distance) C4'-P energy: -41.803 bonds (distance) P-C4' energy: -39.793 flat angles C4'-P-C4' energy: -50.069 flat angles P-C4'-P energy: -43.045 tors. eta vs tors. theta energy: -70.709 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -786.606317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.606317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.961978 (E_RNA) where: Base-Base interactions energy: -569.944 where: short stacking energy: -231.631 Base-Backbone interact. energy: -0.875 local terms energy: -218.142494 where: bonds (distance) C4'-P energy: -44.436 bonds (distance) P-C4' energy: -38.402 flat angles C4'-P-C4' energy: -50.371 flat angles P-C4'-P energy: -27.584 tors. eta vs tors. theta energy: -57.348 Dist. restrs. and SS energy: 2.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -774.609282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.609282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.109391 (E_RNA) where: Base-Base interactions energy: -550.977 where: short stacking energy: -224.927 Base-Backbone interact. energy: -0.498 local terms energy: -224.633726 where: bonds (distance) C4'-P energy: -39.174 bonds (distance) P-C4' energy: -46.785 flat angles C4'-P-C4' energy: -43.058 flat angles P-C4'-P energy: -39.027 tors. eta vs tors. theta energy: -56.590 Dist. restrs. and SS energy: 1.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -724.318098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.318098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.744453 (E_RNA) where: Base-Base interactions energy: -508.018 where: short stacking energy: -201.943 Base-Backbone interact. energy: -0.387 local terms energy: -216.339256 where: bonds (distance) C4'-P energy: -33.168 bonds (distance) P-C4' energy: -50.518 flat angles C4'-P-C4' energy: -51.351 flat angles P-C4'-P energy: -34.528 tors. eta vs tors. theta energy: -46.773 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -708.239262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.239262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.725032 (E_RNA) where: Base-Base interactions energy: -494.368 where: short stacking energy: -193.451 Base-Backbone interact. energy: -0.762 local terms energy: -213.594889 where: bonds (distance) C4'-P energy: -39.934 bonds (distance) P-C4' energy: -48.217 flat angles C4'-P-C4' energy: -45.855 flat angles P-C4'-P energy: -36.733 tors. eta vs tors. theta energy: -42.856 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -719.281190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.281190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.153528 (E_RNA) where: Base-Base interactions energy: -517.538 where: short stacking energy: -190.203 Base-Backbone interact. energy: -1.129 local terms energy: -201.485664 where: bonds (distance) C4'-P energy: -37.274 bonds (distance) P-C4' energy: -40.307 flat angles C4'-P-C4' energy: -46.698 flat angles P-C4'-P energy: -27.162 tors. eta vs tors. theta energy: -50.044 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -693.687661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.687661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.196611 (E_RNA) where: Base-Base interactions energy: -508.193 where: short stacking energy: -200.103 Base-Backbone interact. energy: 0.074 local terms energy: -186.077135 where: bonds (distance) C4'-P energy: -28.558 bonds (distance) P-C4' energy: -36.305 flat angles C4'-P-C4' energy: -46.435 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -52.727 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -904.281941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.281941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.641869 (E_RNA) where: Base-Base interactions energy: -653.480 where: short stacking energy: -254.384 Base-Backbone interact. energy: -2.728 local terms energy: -249.434199 where: bonds (distance) C4'-P energy: -35.766 bonds (distance) P-C4' energy: -54.672 flat angles C4'-P-C4' energy: -57.184 flat angles P-C4'-P energy: -36.893 tors. eta vs tors. theta energy: -64.919 Dist. restrs. and SS energy: 1.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -883.795242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.795242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.210744 (E_RNA) where: Base-Base interactions energy: -625.324 where: short stacking energy: -261.439 Base-Backbone interact. energy: -1.262 local terms energy: -257.624505 where: bonds (distance) C4'-P energy: -48.039 bonds (distance) P-C4' energy: -47.144 flat angles C4'-P-C4' energy: -55.986 flat angles P-C4'-P energy: -36.139 tors. eta vs tors. theta energy: -70.317 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -829.491771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.491771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.695671 (E_RNA) where: Base-Base interactions energy: -582.884 where: short stacking energy: -250.369 Base-Backbone interact. energy: -0.978 local terms energy: -245.834106 where: bonds (distance) C4'-P energy: -46.032 bonds (distance) P-C4' energy: -47.315 flat angles C4'-P-C4' energy: -54.636 flat angles P-C4'-P energy: -34.367 tors. eta vs tors. theta energy: -63.484 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -820.403629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.403629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.797203 (E_RNA) where: Base-Base interactions energy: -589.214 where: short stacking energy: -224.276 Base-Backbone interact. energy: -1.162 local terms energy: -231.421061 where: bonds (distance) C4'-P energy: -44.947 bonds (distance) P-C4' energy: -49.372 flat angles C4'-P-C4' energy: -53.658 flat angles P-C4'-P energy: -28.272 tors. eta vs tors. theta energy: -55.172 Dist. restrs. and SS energy: 1.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -812.381110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.381110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.396186 (E_RNA) where: Base-Base interactions energy: -575.531 where: short stacking energy: -242.992 Base-Backbone interact. energy: -1.608 local terms energy: -236.257800 where: bonds (distance) C4'-P energy: -42.757 bonds (distance) P-C4' energy: -41.085 flat angles C4'-P-C4' energy: -51.023 flat angles P-C4'-P energy: -39.537 tors. eta vs tors. theta energy: -61.856 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -755.494828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.494828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.236907 (E_RNA) where: Base-Base interactions energy: -533.741 where: short stacking energy: -213.492 Base-Backbone interact. energy: 2.283 local terms energy: -225.778905 where: bonds (distance) C4'-P energy: -40.553 bonds (distance) P-C4' energy: -46.969 flat angles C4'-P-C4' energy: -52.628 flat angles P-C4'-P energy: -30.263 tors. eta vs tors. theta energy: -55.366 Dist. restrs. and SS energy: 1.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -725.443320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.443320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.149460 (E_RNA) where: Base-Base interactions energy: -502.408 where: short stacking energy: -208.397 Base-Backbone interact. energy: 1.396 local terms energy: -225.137383 where: bonds (distance) C4'-P energy: -49.261 bonds (distance) P-C4' energy: -50.921 flat angles C4'-P-C4' energy: -41.639 flat angles P-C4'-P energy: -35.889 tors. eta vs tors. theta energy: -47.428 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -707.382331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.382331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.927730 (E_RNA) where: Base-Base interactions energy: -505.034 where: short stacking energy: -198.228 Base-Backbone interact. energy: 0.472 local terms energy: -203.365749 where: bonds (distance) C4'-P energy: -38.948 bonds (distance) P-C4' energy: -44.835 flat angles C4'-P-C4' energy: -39.080 flat angles P-C4'-P energy: -36.482 tors. eta vs tors. theta energy: -44.021 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -696.161776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.161776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.501778 (E_RNA) where: Base-Base interactions energy: -501.043 where: short stacking energy: -197.728 Base-Backbone interact. energy: -1.897 local terms energy: -193.562459 where: bonds (distance) C4'-P energy: -29.463 bonds (distance) P-C4' energy: -46.021 flat angles C4'-P-C4' energy: -45.601 flat angles P-C4'-P energy: -30.725 tors. eta vs tors. theta energy: -41.753 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -701.476151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.476151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.464016 (E_RNA) where: Base-Base interactions energy: -491.011 where: short stacking energy: -196.532 Base-Backbone interact. energy: 2.355 local terms energy: -213.808178 where: bonds (distance) C4'-P energy: -37.822 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -46.306 flat angles P-C4'-P energy: -34.679 tors. eta vs tors. theta energy: -47.081 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -897.902767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.902767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.453288 (E_RNA) where: Base-Base interactions energy: -651.200 where: short stacking energy: -251.789 Base-Backbone interact. energy: -1.778 local terms energy: -245.475290 where: bonds (distance) C4'-P energy: -41.820 bonds (distance) P-C4' energy: -48.994 flat angles C4'-P-C4' energy: -52.854 flat angles P-C4'-P energy: -38.115 tors. eta vs tors. theta energy: -63.692 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -888.227615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.227615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.004359 (E_RNA) where: Base-Base interactions energy: -627.263 where: short stacking energy: -263.419 Base-Backbone interact. energy: -1.194 local terms energy: -261.547047 where: bonds (distance) C4'-P energy: -42.929 bonds (distance) P-C4' energy: -50.862 flat angles C4'-P-C4' energy: -52.660 flat angles P-C4'-P energy: -43.703 tors. eta vs tors. theta energy: -71.394 Dist. restrs. and SS energy: 1.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -833.232173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.232173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.434137 (E_RNA) where: Base-Base interactions energy: -597.025 where: short stacking energy: -244.376 Base-Backbone interact. energy: 4.793 local terms energy: -242.202373 where: bonds (distance) C4'-P energy: -44.742 bonds (distance) P-C4' energy: -43.976 flat angles C4'-P-C4' energy: -52.669 flat angles P-C4'-P energy: -42.281 tors. eta vs tors. theta energy: -58.534 Dist. restrs. and SS energy: 1.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -822.934350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.934350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.747522 (E_RNA) where: Base-Base interactions energy: -592.081 where: short stacking energy: -241.454 Base-Backbone interact. energy: -0.027 local terms energy: -231.639977 where: bonds (distance) C4'-P energy: -36.123 bonds (distance) P-C4' energy: -54.042 flat angles C4'-P-C4' energy: -46.240 flat angles P-C4'-P energy: -36.453 tors. eta vs tors. theta energy: -58.781 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -819.342057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.342057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.545385 (E_RNA) where: Base-Base interactions energy: -581.916 where: short stacking energy: -236.270 Base-Backbone interact. energy: -0.572 local terms energy: -239.058311 where: bonds (distance) C4'-P energy: -46.276 bonds (distance) P-C4' energy: -39.237 flat angles C4'-P-C4' energy: -54.468 flat angles P-C4'-P energy: -32.209 tors. eta vs tors. theta energy: -66.868 Dist. restrs. and SS energy: 2.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -777.399864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.399864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.422188 (E_RNA) where: Base-Base interactions energy: -544.306 where: short stacking energy: -219.461 Base-Backbone interact. energy: -0.531 local terms energy: -233.585528 where: bonds (distance) C4'-P energy: -41.290 bonds (distance) P-C4' energy: -40.387 flat angles C4'-P-C4' energy: -52.709 flat angles P-C4'-P energy: -37.397 tors. eta vs tors. theta energy: -61.802 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -750.456232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.456232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.392829 (E_RNA) where: Base-Base interactions energy: -531.973 where: short stacking energy: -214.517 Base-Backbone interact. energy: 1.055 local terms energy: -220.474625 where: bonds (distance) C4'-P energy: -41.872 bonds (distance) P-C4' energy: -38.430 flat angles C4'-P-C4' energy: -50.718 flat angles P-C4'-P energy: -31.606 tors. eta vs tors. theta energy: -57.847 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -711.256105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.256105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.414153 (E_RNA) where: Base-Base interactions energy: -507.521 where: short stacking energy: -203.697 Base-Backbone interact. energy: -2.168 local terms energy: -201.725687 where: bonds (distance) C4'-P energy: -36.335 bonds (distance) P-C4' energy: -45.406 flat angles C4'-P-C4' energy: -39.401 flat angles P-C4'-P energy: -38.687 tors. eta vs tors. theta energy: -41.896 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -703.851305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.851305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.667989 (E_RNA) where: Base-Base interactions energy: -520.249 where: short stacking energy: -205.809 Base-Backbone interact. energy: -0.540 local terms energy: -183.879421 where: bonds (distance) C4'-P energy: -31.997 bonds (distance) P-C4' energy: -35.055 flat angles C4'-P-C4' energy: -40.229 flat angles P-C4'-P energy: -26.531 tors. eta vs tors. theta energy: -50.068 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -689.406618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.406618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.270597 (E_RNA) where: Base-Base interactions energy: -502.659 where: short stacking energy: -206.030 Base-Backbone interact. energy: 1.171 local terms energy: -188.782508 where: bonds (distance) C4'-P energy: -40.026 bonds (distance) P-C4' energy: -35.416 flat angles C4'-P-C4' energy: -44.115 flat angles P-C4'-P energy: -30.599 tors. eta vs tors. theta energy: -38.626 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -921.522991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.522991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.633051 (E_RNA) where: Base-Base interactions energy: -663.338 where: short stacking energy: -271.693 Base-Backbone interact. energy: -1.606 local terms energy: -256.689118 where: bonds (distance) C4'-P energy: -53.162 bonds (distance) P-C4' energy: -47.429 flat angles C4'-P-C4' energy: -54.984 flat angles P-C4'-P energy: -36.193 tors. eta vs tors. theta energy: -64.921 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -873.897823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.897823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.654769 (E_RNA) where: Base-Base interactions energy: -612.032 where: short stacking energy: -252.120 Base-Backbone interact. energy: -1.091 local terms energy: -261.532329 where: bonds (distance) C4'-P energy: -46.792 bonds (distance) P-C4' energy: -45.786 flat angles C4'-P-C4' energy: -51.921 flat angles P-C4'-P energy: -42.905 tors. eta vs tors. theta energy: -74.129 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -838.274835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.274835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.570077 (E_RNA) where: Base-Base interactions energy: -584.198 where: short stacking energy: -240.970 Base-Backbone interact. energy: -1.044 local terms energy: -254.327969 where: bonds (distance) C4'-P energy: -40.550 bonds (distance) P-C4' energy: -53.693 flat angles C4'-P-C4' energy: -56.186 flat angles P-C4'-P energy: -30.184 tors. eta vs tors. theta energy: -73.717 Dist. restrs. and SS energy: 1.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -829.504197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.504197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.292282 (E_RNA) where: Base-Base interactions energy: -585.150 where: short stacking energy: -248.189 Base-Backbone interact. energy: -1.312 local terms energy: -244.830067 where: bonds (distance) C4'-P energy: -46.975 bonds (distance) P-C4' energy: -44.598 flat angles C4'-P-C4' energy: -53.514 flat angles P-C4'-P energy: -33.060 tors. eta vs tors. theta energy: -66.682 Dist. restrs. and SS energy: 1.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -835.531782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.531782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.055466 (E_RNA) where: Base-Base interactions energy: -602.905 where: short stacking energy: -242.709 Base-Backbone interact. energy: -0.652 local terms energy: -232.498534 where: bonds (distance) C4'-P energy: -44.268 bonds (distance) P-C4' energy: -49.547 flat angles C4'-P-C4' energy: -44.522 flat angles P-C4'-P energy: -30.063 tors. eta vs tors. theta energy: -64.098 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -783.883612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.883612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.100534 (E_RNA) where: Base-Base interactions energy: -551.786 where: short stacking energy: -225.845 Base-Backbone interact. energy: 3.019 local terms energy: -236.333150 where: bonds (distance) C4'-P energy: -41.272 bonds (distance) P-C4' energy: -46.855 flat angles C4'-P-C4' energy: -50.706 flat angles P-C4'-P energy: -34.710 tors. eta vs tors. theta energy: -62.791 Dist. restrs. and SS energy: 1.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -752.330870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.330870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.194307 (E_RNA) where: Base-Base interactions energy: -526.954 where: short stacking energy: -228.421 Base-Backbone interact. energy: 0.637 local terms energy: -226.877167 where: bonds (distance) C4'-P energy: -51.457 bonds (distance) P-C4' energy: -35.250 flat angles C4'-P-C4' energy: -51.927 flat angles P-C4'-P energy: -37.621 tors. eta vs tors. theta energy: -50.622 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -717.358600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.358600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.491211 (E_RNA) where: Base-Base interactions energy: -511.052 where: short stacking energy: -208.493 Base-Backbone interact. energy: -0.368 local terms energy: -207.070685 where: bonds (distance) C4'-P energy: -36.341 bonds (distance) P-C4' energy: -46.782 flat angles C4'-P-C4' energy: -49.889 flat angles P-C4'-P energy: -27.674 tors. eta vs tors. theta energy: -46.386 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -698.914277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.914277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.104742 (E_RNA) where: Base-Base interactions energy: -497.031 where: short stacking energy: -195.283 Base-Backbone interact. energy: -2.067 local terms energy: -201.006683 where: bonds (distance) C4'-P energy: -41.900 bonds (distance) P-C4' energy: -33.730 flat angles C4'-P-C4' energy: -43.707 flat angles P-C4'-P energy: -38.106 tors. eta vs tors. theta energy: -43.564 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -665.656906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.656906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.617148 (E_RNA) where: Base-Base interactions energy: -484.962 where: short stacking energy: -184.657 Base-Backbone interact. energy: -0.469 local terms energy: -181.185992 where: bonds (distance) C4'-P energy: -38.796 bonds (distance) P-C4' energy: -33.035 flat angles C4'-P-C4' energy: -43.706 flat angles P-C4'-P energy: -31.829 tors. eta vs tors. theta energy: -33.820 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -895.151932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.151932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.712743 (E_RNA) where: Base-Base interactions energy: -656.829 where: short stacking energy: -255.699 Base-Backbone interact. energy: 1.537 local terms energy: -240.421626 where: bonds (distance) C4'-P energy: -46.578 bonds (distance) P-C4' energy: -44.852 flat angles C4'-P-C4' energy: -54.377 flat angles P-C4'-P energy: -32.286 tors. eta vs tors. theta energy: -62.328 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -880.190994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.190994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.852982 (E_RNA) where: Base-Base interactions energy: -635.488 where: short stacking energy: -262.256 Base-Backbone interact. energy: -0.513 local terms energy: -244.851218 where: bonds (distance) C4'-P energy: -45.568 bonds (distance) P-C4' energy: -50.187 flat angles C4'-P-C4' energy: -49.265 flat angles P-C4'-P energy: -39.008 tors. eta vs tors. theta energy: -60.823 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -850.099294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.099294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.046211 (E_RNA) where: Base-Base interactions energy: -602.384 where: short stacking energy: -242.621 Base-Backbone interact. energy: -2.443 local terms energy: -246.219895 where: bonds (distance) C4'-P energy: -42.318 bonds (distance) P-C4' energy: -55.995 flat angles C4'-P-C4' energy: -48.129 flat angles P-C4'-P energy: -36.811 tors. eta vs tors. theta energy: -62.966 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -819.356223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.356223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.487221 (E_RNA) where: Base-Base interactions energy: -579.806 where: short stacking energy: -245.243 Base-Backbone interact. energy: -0.804 local terms energy: -239.877350 where: bonds (distance) C4'-P energy: -45.548 bonds (distance) P-C4' energy: -45.987 flat angles C4'-P-C4' energy: -49.832 flat angles P-C4'-P energy: -28.060 tors. eta vs tors. theta energy: -70.450 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -832.347201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.347201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.780210 (E_RNA) where: Base-Base interactions energy: -587.475 where: short stacking energy: -228.781 Base-Backbone interact. energy: -0.678 local terms energy: -245.627583 where: bonds (distance) C4'-P energy: -53.012 bonds (distance) P-C4' energy: -45.065 flat angles C4'-P-C4' energy: -51.366 flat angles P-C4'-P energy: -38.864 tors. eta vs tors. theta energy: -57.320 Dist. restrs. and SS energy: 1.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -765.763676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.763676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.549764 (E_RNA) where: Base-Base interactions energy: -550.201 where: short stacking energy: -222.894 Base-Backbone interact. energy: -0.493 local terms energy: -215.855798 where: bonds (distance) C4'-P energy: -35.166 bonds (distance) P-C4' energy: -43.637 flat angles C4'-P-C4' energy: -50.878 flat angles P-C4'-P energy: -31.570 tors. eta vs tors. theta energy: -54.604 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -785.061477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.061477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.911019 (E_RNA) where: Base-Base interactions energy: -566.079 where: short stacking energy: -225.111 Base-Backbone interact. energy: -0.305 local terms energy: -219.526258 where: bonds (distance) C4'-P energy: -32.514 bonds (distance) P-C4' energy: -38.011 flat angles C4'-P-C4' energy: -46.671 flat angles P-C4'-P energy: -35.089 tors. eta vs tors. theta energy: -67.241 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -712.240660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.240660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.436687 (E_RNA) where: Base-Base interactions energy: -520.348 where: short stacking energy: -201.104 Base-Backbone interact. energy: 1.025 local terms energy: -194.113717 where: bonds (distance) C4'-P energy: -31.721 bonds (distance) P-C4' energy: -45.441 flat angles C4'-P-C4' energy: -42.641 flat angles P-C4'-P energy: -26.299 tors. eta vs tors. theta energy: -48.012 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -711.960449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.960449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.293462 (E_RNA) where: Base-Base interactions energy: -499.442 where: short stacking energy: -200.558 Base-Backbone interact. energy: -1.428 local terms energy: -211.423501 where: bonds (distance) C4'-P energy: -32.167 bonds (distance) P-C4' energy: -49.329 flat angles C4'-P-C4' energy: -44.393 flat angles P-C4'-P energy: -35.920 tors. eta vs tors. theta energy: -49.614 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -670.183340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.183340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.709929 (E_RNA) where: Base-Base interactions energy: -484.969 where: short stacking energy: -197.652 Base-Backbone interact. energy: -0.700 local terms energy: -186.041044 where: bonds (distance) C4'-P energy: -35.340 bonds (distance) P-C4' energy: -36.113 flat angles C4'-P-C4' energy: -44.377 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -48.009 Dist. restrs. and SS energy: 1.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -903.194991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.194991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.606459 (E_RNA) where: Base-Base interactions energy: -642.502 where: short stacking energy: -262.043 Base-Backbone interact. energy: -2.375 local terms energy: -258.729540 where: bonds (distance) C4'-P energy: -52.349 bonds (distance) P-C4' energy: -45.030 flat angles C4'-P-C4' energy: -56.812 flat angles P-C4'-P energy: -38.758 tors. eta vs tors. theta energy: -65.781 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -873.291125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.291125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.553973 (E_RNA) where: Base-Base interactions energy: -630.104 where: short stacking energy: -273.047 Base-Backbone interact. energy: -1.036 local terms energy: -243.414573 where: bonds (distance) C4'-P energy: -39.679 bonds (distance) P-C4' energy: -49.482 flat angles C4'-P-C4' energy: -56.040 flat angles P-C4'-P energy: -28.858 tors. eta vs tors. theta energy: -69.355 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -843.259101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.259101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.396447 (E_RNA) where: Base-Base interactions energy: -602.110 where: short stacking energy: -253.510 Base-Backbone interact. energy: -0.903 local terms energy: -240.382679 where: bonds (distance) C4'-P energy: -44.673 bonds (distance) P-C4' energy: -50.446 flat angles C4'-P-C4' energy: -46.593 flat angles P-C4'-P energy: -32.664 tors. eta vs tors. theta energy: -66.007 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -817.639340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.639340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.294921 (E_RNA) where: Base-Base interactions energy: -579.624 where: short stacking energy: -229.374 Base-Backbone interact. energy: -1.695 local terms energy: -236.975405 where: bonds (distance) C4'-P energy: -51.843 bonds (distance) P-C4' energy: -35.931 flat angles C4'-P-C4' energy: -48.691 flat angles P-C4'-P energy: -39.430 tors. eta vs tors. theta energy: -61.080 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -783.623600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.623600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.747367 (E_RNA) where: Base-Base interactions energy: -555.345 where: short stacking energy: -235.216 Base-Backbone interact. energy: -0.298 local terms energy: -229.104802 where: bonds (distance) C4'-P energy: -47.500 bonds (distance) P-C4' energy: -45.339 flat angles C4'-P-C4' energy: -49.412 flat angles P-C4'-P energy: -27.780 tors. eta vs tors. theta energy: -59.074 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -772.219661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.219661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.851548 (E_RNA) where: Base-Base interactions energy: -538.885 where: short stacking energy: -213.662 Base-Backbone interact. energy: 0.354 local terms energy: -234.320982 where: bonds (distance) C4'-P energy: -42.056 bonds (distance) P-C4' energy: -48.319 flat angles C4'-P-C4' energy: -53.463 flat angles P-C4'-P energy: -32.724 tors. eta vs tors. theta energy: -57.759 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -739.301242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.301242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.619884 (E_RNA) where: Base-Base interactions energy: -534.793 where: short stacking energy: -219.876 Base-Backbone interact. energy: 1.594 local terms energy: -206.421347 where: bonds (distance) C4'-P energy: -34.257 bonds (distance) P-C4' energy: -43.013 flat angles C4'-P-C4' energy: -53.418 flat angles P-C4'-P energy: -25.520 tors. eta vs tors. theta energy: -50.214 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -714.291028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.291028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.497857 (E_RNA) where: Base-Base interactions energy: -509.868 where: short stacking energy: -206.095 Base-Backbone interact. energy: 4.415 local terms energy: -210.044310 where: bonds (distance) C4'-P energy: -38.970 bonds (distance) P-C4' energy: -46.473 flat angles C4'-P-C4' energy: -41.403 flat angles P-C4'-P energy: -37.179 tors. eta vs tors. theta energy: -46.020 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -700.976426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.976426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.199473 (E_RNA) where: Base-Base interactions energy: -495.304 where: short stacking energy: -197.003 Base-Backbone interact. energy: -1.353 local terms energy: -205.543066 where: bonds (distance) C4'-P energy: -36.695 bonds (distance) P-C4' energy: -48.266 flat angles C4'-P-C4' energy: -46.226 flat angles P-C4'-P energy: -29.639 tors. eta vs tors. theta energy: -44.718 Dist. restrs. and SS energy: 1.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -665.585231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.585231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.507465 (E_RNA) where: Base-Base interactions energy: -469.378 where: short stacking energy: -192.073 Base-Backbone interact. energy: -1.320 local terms energy: -195.809020 where: bonds (distance) C4'-P energy: -37.347 bonds (distance) P-C4' energy: -35.085 flat angles C4'-P-C4' energy: -48.779 flat angles P-C4'-P energy: -37.325 tors. eta vs tors. theta energy: -37.273 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -915.843336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.843336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.089957 (E_RNA) where: Base-Base interactions energy: -653.868 where: short stacking energy: -262.503 Base-Backbone interact. energy: -1.836 local terms energy: -260.385582 where: bonds (distance) C4'-P energy: -51.062 bonds (distance) P-C4' energy: -45.690 flat angles C4'-P-C4' energy: -51.936 flat angles P-C4'-P energy: -40.549 tors. eta vs tors. theta energy: -71.148 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -873.107225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.107225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.563372 (E_RNA) where: Base-Base interactions energy: -610.724 where: short stacking energy: -260.702 Base-Backbone interact. energy: -0.386 local terms energy: -262.453744 where: bonds (distance) C4'-P energy: -49.490 bonds (distance) P-C4' energy: -50.566 flat angles C4'-P-C4' energy: -59.756 flat angles P-C4'-P energy: -37.598 tors. eta vs tors. theta energy: -65.044 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -830.055704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.055704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.874836 (E_RNA) where: Base-Base interactions energy: -599.091 where: short stacking energy: -257.740 Base-Backbone interact. energy: -0.382 local terms energy: -231.401895 where: bonds (distance) C4'-P energy: -40.835 bonds (distance) P-C4' energy: -42.121 flat angles C4'-P-C4' energy: -48.466 flat angles P-C4'-P energy: -33.022 tors. eta vs tors. theta energy: -66.958 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -838.027812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.027812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.270900 (E_RNA) where: Base-Base interactions energy: -591.314 where: short stacking energy: -233.293 Base-Backbone interact. energy: -3.044 local terms energy: -243.912898 where: bonds (distance) C4'-P energy: -46.105 bonds (distance) P-C4' energy: -57.070 flat angles C4'-P-C4' energy: -52.232 flat angles P-C4'-P energy: -30.253 tors. eta vs tors. theta energy: -58.254 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -798.603338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.603338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.788205 (E_RNA) where: Base-Base interactions energy: -573.676 where: short stacking energy: -229.441 Base-Backbone interact. energy: -2.203 local terms energy: -223.909706 where: bonds (distance) C4'-P energy: -35.740 bonds (distance) P-C4' energy: -43.386 flat angles C4'-P-C4' energy: -48.427 flat angles P-C4'-P energy: -39.407 tors. eta vs tors. theta energy: -56.951 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -783.061813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.061813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.790108 (E_RNA) where: Base-Base interactions energy: -556.860 where: short stacking energy: -220.153 Base-Backbone interact. energy: -1.137 local terms energy: -225.792614 where: bonds (distance) C4'-P energy: -42.537 bonds (distance) P-C4' energy: -46.357 flat angles C4'-P-C4' energy: -46.200 flat angles P-C4'-P energy: -32.691 tors. eta vs tors. theta energy: -58.006 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -752.284181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.284181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.886723 (E_RNA) where: Base-Base interactions energy: -522.099 where: short stacking energy: -216.276 Base-Backbone interact. energy: -1.740 local terms energy: -229.047601 where: bonds (distance) C4'-P energy: -45.257 bonds (distance) P-C4' energy: -49.473 flat angles C4'-P-C4' energy: -52.551 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -59.187 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -708.353984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.353984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.916800 (E_RNA) where: Base-Base interactions energy: -505.147 where: short stacking energy: -202.154 Base-Backbone interact. energy: -0.840 local terms energy: -202.929719 where: bonds (distance) C4'-P energy: -29.752 bonds (distance) P-C4' energy: -48.129 flat angles C4'-P-C4' energy: -48.140 flat angles P-C4'-P energy: -31.987 tors. eta vs tors. theta energy: -44.922 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -724.100789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.100789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.566385 (E_RNA) where: Base-Base interactions energy: -520.684 where: short stacking energy: -187.699 Base-Backbone interact. energy: -0.032 local terms energy: -203.850800 where: bonds (distance) C4'-P energy: -43.591 bonds (distance) P-C4' energy: -37.858 flat angles C4'-P-C4' energy: -39.742 flat angles P-C4'-P energy: -27.972 tors. eta vs tors. theta energy: -54.687 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -670.919547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.919547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.330749 (E_RNA) where: Base-Base interactions energy: -486.421 where: short stacking energy: -196.584 Base-Backbone interact. energy: 1.429 local terms energy: -186.339028 where: bonds (distance) C4'-P energy: -40.362 bonds (distance) P-C4' energy: -32.967 flat angles C4'-P-C4' energy: -40.804 flat angles P-C4'-P energy: -30.749 tors. eta vs tors. theta energy: -41.456 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -911.154423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.154423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.527132 (E_RNA) where: Base-Base interactions energy: -658.476 where: short stacking energy: -258.430 Base-Backbone interact. energy: -1.192 local terms energy: -252.859057 where: bonds (distance) C4'-P energy: -51.598 bonds (distance) P-C4' energy: -41.780 flat angles C4'-P-C4' energy: -60.192 flat angles P-C4'-P energy: -34.288 tors. eta vs tors. theta energy: -65.002 Dist. restrs. and SS energy: 1.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -875.150412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.150412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.964520 (E_RNA) where: Base-Base interactions energy: -628.444 where: short stacking energy: -260.931 Base-Backbone interact. energy: -1.755 local terms energy: -246.765574 where: bonds (distance) C4'-P energy: -43.213 bonds (distance) P-C4' energy: -46.717 flat angles C4'-P-C4' energy: -55.901 flat angles P-C4'-P energy: -35.062 tors. eta vs tors. theta energy: -65.873 Dist. restrs. and SS energy: 1.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -814.746765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.746765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.914308 (E_RNA) where: Base-Base interactions energy: -582.247 where: short stacking energy: -243.896 Base-Backbone interact. energy: -1.334 local terms energy: -231.333834 where: bonds (distance) C4'-P energy: -42.393 bonds (distance) P-C4' energy: -49.393 flat angles C4'-P-C4' energy: -46.517 flat angles P-C4'-P energy: -32.536 tors. eta vs tors. theta energy: -60.495 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -824.826707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.826707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.516043 (E_RNA) where: Base-Base interactions energy: -606.835 where: short stacking energy: -256.083 Base-Backbone interact. energy: -1.037 local terms energy: -218.643677 where: bonds (distance) C4'-P energy: -37.152 bonds (distance) P-C4' energy: -38.151 flat angles C4'-P-C4' energy: -47.581 flat angles P-C4'-P energy: -33.023 tors. eta vs tors. theta energy: -62.736 Dist. restrs. and SS energy: 1.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -805.943725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.943725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.912153 (E_RNA) where: Base-Base interactions energy: -574.647 where: short stacking energy: -237.209 Base-Backbone interact. energy: -0.369 local terms energy: -232.895350 where: bonds (distance) C4'-P energy: -44.467 bonds (distance) P-C4' energy: -43.432 flat angles C4'-P-C4' energy: -45.130 flat angles P-C4'-P energy: -36.357 tors. eta vs tors. theta energy: -63.510 Dist. restrs. and SS energy: 1.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -752.852121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.852121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.399597 (E_RNA) where: Base-Base interactions energy: -541.696 where: short stacking energy: -217.893 Base-Backbone interact. energy: -1.248 local terms energy: -210.455070 where: bonds (distance) C4'-P energy: -40.395 bonds (distance) P-C4' energy: -30.997 flat angles C4'-P-C4' energy: -46.458 flat angles P-C4'-P energy: -34.964 tors. eta vs tors. theta energy: -57.641 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -764.118590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.118590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.217371 (E_RNA) where: Base-Base interactions energy: -546.275 where: short stacking energy: -214.961 Base-Backbone interact. energy: 0.220 local terms energy: -219.161821 where: bonds (distance) C4'-P energy: -44.305 bonds (distance) P-C4' energy: -43.244 flat angles C4'-P-C4' energy: -42.033 flat angles P-C4'-P energy: -34.331 tors. eta vs tors. theta energy: -55.248 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -744.315302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.315302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.868355 (E_RNA) where: Base-Base interactions energy: -523.153 where: short stacking energy: -211.606 Base-Backbone interact. energy: -1.338 local terms energy: -220.378166 where: bonds (distance) C4'-P energy: -44.437 bonds (distance) P-C4' energy: -44.055 flat angles C4'-P-C4' energy: -43.869 flat angles P-C4'-P energy: -38.685 tors. eta vs tors. theta energy: -49.332 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -700.527904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.527904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.594866 (E_RNA) where: Base-Base interactions energy: -499.669 where: short stacking energy: -197.163 Base-Backbone interact. energy: -0.674 local terms energy: -202.252266 where: bonds (distance) C4'-P energy: -37.304 bonds (distance) P-C4' energy: -41.765 flat angles C4'-P-C4' energy: -46.481 flat angles P-C4'-P energy: -32.790 tors. eta vs tors. theta energy: -43.913 Dist. restrs. and SS energy: 2.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -682.488708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.488708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.892492 (E_RNA) where: Base-Base interactions energy: -495.848 where: short stacking energy: -204.260 Base-Backbone interact. energy: 1.140 local terms energy: -188.183949 where: bonds (distance) C4'-P energy: -32.812 bonds (distance) P-C4' energy: -42.316 flat angles C4'-P-C4' energy: -39.028 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -51.184 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -909.645376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.645376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.211754 (E_RNA) where: Base-Base interactions energy: -653.240 where: short stacking energy: -254.986 Base-Backbone interact. energy: -1.932 local terms energy: -255.039627 where: bonds (distance) C4'-P energy: -53.227 bonds (distance) P-C4' energy: -47.568 flat angles C4'-P-C4' energy: -55.968 flat angles P-C4'-P energy: -31.888 tors. eta vs tors. theta energy: -66.389 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -875.145489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.145489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.059640 (E_RNA) where: Base-Base interactions energy: -622.942 where: short stacking energy: -254.358 Base-Backbone interact. energy: -1.398 local terms energy: -251.719148 where: bonds (distance) C4'-P energy: -47.851 bonds (distance) P-C4' energy: -46.181 flat angles C4'-P-C4' energy: -54.700 flat angles P-C4'-P energy: -35.985 tors. eta vs tors. theta energy: -67.002 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -848.725670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.725670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.401438 (E_RNA) where: Base-Base interactions energy: -615.206 where: short stacking energy: -238.918 Base-Backbone interact. energy: 2.160 local terms energy: -236.354788 where: bonds (distance) C4'-P energy: -41.387 bonds (distance) P-C4' energy: -48.679 flat angles C4'-P-C4' energy: -53.465 flat angles P-C4'-P energy: -31.214 tors. eta vs tors. theta energy: -61.610 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -798.907301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.907301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.298133 (E_RNA) where: Base-Base interactions energy: -560.254 where: short stacking energy: -228.147 Base-Backbone interact. energy: -1.391 local terms energy: -237.652494 where: bonds (distance) C4'-P energy: -43.238 bonds (distance) P-C4' energy: -50.137 flat angles C4'-P-C4' energy: -56.767 flat angles P-C4'-P energy: -30.311 tors. eta vs tors. theta energy: -57.199 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -805.957080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.957080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.439332 (E_RNA) where: Base-Base interactions energy: -566.602 where: short stacking energy: -245.502 Base-Backbone interact. energy: -0.030 local terms energy: -240.806514 where: bonds (distance) C4'-P energy: -41.199 bonds (distance) P-C4' energy: -43.636 flat angles C4'-P-C4' energy: -54.875 flat angles P-C4'-P energy: -34.003 tors. eta vs tors. theta energy: -67.093 Dist. restrs. and SS energy: 1.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -758.433996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.433996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.618382 (E_RNA) where: Base-Base interactions energy: -545.859 where: short stacking energy: -217.222 Base-Backbone interact. energy: -0.198 local terms energy: -212.561791 where: bonds (distance) C4'-P energy: -37.091 bonds (distance) P-C4' energy: -41.462 flat angles C4'-P-C4' energy: -51.702 flat angles P-C4'-P energy: -32.265 tors. eta vs tors. theta energy: -50.042 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -742.502684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.502684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.319687 (E_RNA) where: Base-Base interactions energy: -532.556 where: short stacking energy: -222.162 Base-Backbone interact. energy: -1.789 local terms energy: -208.974357 where: bonds (distance) C4'-P energy: -34.840 bonds (distance) P-C4' energy: -41.749 flat angles C4'-P-C4' energy: -44.450 flat angles P-C4'-P energy: -31.675 tors. eta vs tors. theta energy: -56.261 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -713.217479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.217479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.733651 (E_RNA) where: Base-Base interactions energy: -501.852 where: short stacking energy: -213.365 Base-Backbone interact. energy: -0.226 local terms energy: -212.655064 where: bonds (distance) C4'-P energy: -42.742 bonds (distance) P-C4' energy: -45.555 flat angles C4'-P-C4' energy: -45.550 flat angles P-C4'-P energy: -26.152 tors. eta vs tors. theta energy: -52.656 Dist. restrs. and SS energy: 1.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -701.326518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.326518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.169360 (E_RNA) where: Base-Base interactions energy: -515.263 where: short stacking energy: -203.473 Base-Backbone interact. energy: -0.135 local terms energy: -186.770675 where: bonds (distance) C4'-P energy: -41.446 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -49.252 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -47.449 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -644.532839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.532839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.269376 (E_RNA) where: Base-Base interactions energy: -456.191 where: short stacking energy: -169.798 Base-Backbone interact. energy: -0.934 local terms energy: -188.144666 where: bonds (distance) C4'-P energy: -35.875 bonds (distance) P-C4' energy: -45.352 flat angles C4'-P-C4' energy: -41.652 flat angles P-C4'-P energy: -27.524 tors. eta vs tors. theta energy: -37.741 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -907.064431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.064431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.881832 (E_RNA) where: Base-Base interactions energy: -658.888 where: short stacking energy: -264.151 Base-Backbone interact. energy: -1.197 local terms energy: -247.796633 where: bonds (distance) C4'-P energy: -46.149 bonds (distance) P-C4' energy: -42.630 flat angles C4'-P-C4' energy: -54.611 flat angles P-C4'-P energy: -35.726 tors. eta vs tors. theta energy: -68.681 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -880.162538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.162538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.939812 (E_RNA) where: Base-Base interactions energy: -626.168 where: short stacking energy: -257.775 Base-Backbone interact. energy: -0.939 local terms energy: -253.832853 where: bonds (distance) C4'-P energy: -51.241 bonds (distance) P-C4' energy: -46.428 flat angles C4'-P-C4' energy: -55.874 flat angles P-C4'-P energy: -37.575 tors. eta vs tors. theta energy: -62.714 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -837.383772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.383772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.451433 (E_RNA) where: Base-Base interactions energy: -589.153 where: short stacking energy: -238.042 Base-Backbone interact. energy: -0.937 local terms energy: -248.361103 where: bonds (distance) C4'-P energy: -50.458 bonds (distance) P-C4' energy: -43.165 flat angles C4'-P-C4' energy: -55.307 flat angles P-C4'-P energy: -32.645 tors. eta vs tors. theta energy: -66.786 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -836.739926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.739926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.350019 (E_RNA) where: Base-Base interactions energy: -594.379 where: short stacking energy: -247.536 Base-Backbone interact. energy: -0.294 local terms energy: -242.676227 where: bonds (distance) C4'-P energy: -46.113 bonds (distance) P-C4' energy: -49.482 flat angles C4'-P-C4' energy: -46.708 flat angles P-C4'-P energy: -40.308 tors. eta vs tors. theta energy: -60.065 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -801.222879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.222879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.049338 (E_RNA) where: Base-Base interactions energy: -557.852 where: short stacking energy: -225.600 Base-Backbone interact. energy: -1.663 local terms energy: -242.533664 where: bonds (distance) C4'-P energy: -39.138 bonds (distance) P-C4' energy: -49.515 flat angles C4'-P-C4' energy: -51.486 flat angles P-C4'-P energy: -38.396 tors. eta vs tors. theta energy: -63.997 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -758.011901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.011901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.174117 (E_RNA) where: Base-Base interactions energy: -546.997 where: short stacking energy: -224.734 Base-Backbone interact. energy: 0.356 local terms energy: -211.532670 where: bonds (distance) C4'-P energy: -35.433 bonds (distance) P-C4' energy: -35.622 flat angles C4'-P-C4' energy: -44.465 flat angles P-C4'-P energy: -41.261 tors. eta vs tors. theta energy: -54.752 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -748.292706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.292706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.930077 (E_RNA) where: Base-Base interactions energy: -539.778 where: short stacking energy: -215.692 Base-Backbone interact. energy: 0.204 local terms energy: -209.356128 where: bonds (distance) C4'-P energy: -35.702 bonds (distance) P-C4' energy: -46.543 flat angles C4'-P-C4' energy: -38.612 flat angles P-C4'-P energy: -31.939 tors. eta vs tors. theta energy: -56.560 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -744.843040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.843040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.424446 (E_RNA) where: Base-Base interactions energy: -515.621 where: short stacking energy: -211.619 Base-Backbone interact. energy: 0.784 local terms energy: -230.587981 where: bonds (distance) C4'-P energy: -41.026 bonds (distance) P-C4' energy: -50.490 flat angles C4'-P-C4' energy: -47.892 flat angles P-C4'-P energy: -33.180 tors. eta vs tors. theta energy: -58.000 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -695.666944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.666944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.038261 (E_RNA) where: Base-Base interactions energy: -498.006 where: short stacking energy: -204.186 Base-Backbone interact. energy: -1.628 local terms energy: -197.404547 where: bonds (distance) C4'-P energy: -37.961 bonds (distance) P-C4' energy: -38.743 flat angles C4'-P-C4' energy: -48.320 flat angles P-C4'-P energy: -27.408 tors. eta vs tors. theta energy: -44.972 Dist. restrs. and SS energy: 1.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -681.693526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.693526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.661768 (E_RNA) where: Base-Base interactions energy: -492.265 where: short stacking energy: -198.917 Base-Backbone interact. energy: -1.129 local terms energy: -189.268017 where: bonds (distance) C4'-P energy: -38.797 bonds (distance) P-C4' energy: -44.290 flat angles C4'-P-C4' energy: -42.171 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -42.696 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -904.305466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.305466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.492292 (E_RNA) where: Base-Base interactions energy: -638.087 where: short stacking energy: -255.072 Base-Backbone interact. energy: -1.988 local terms energy: -264.416897 where: bonds (distance) C4'-P energy: -51.916 bonds (distance) P-C4' energy: -54.067 flat angles C4'-P-C4' energy: -55.762 flat angles P-C4'-P energy: -38.149 tors. eta vs tors. theta energy: -64.524 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -874.478551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.478551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.256818 (E_RNA) where: Base-Base interactions energy: -625.738 where: short stacking energy: -254.238 Base-Backbone interact. energy: -1.667 local terms energy: -247.852195 where: bonds (distance) C4'-P energy: -41.856 bonds (distance) P-C4' energy: -51.183 flat angles C4'-P-C4' energy: -55.588 flat angles P-C4'-P energy: -36.775 tors. eta vs tors. theta energy: -62.451 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -836.113988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.113988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.538574 (E_RNA) where: Base-Base interactions energy: -585.712 where: short stacking energy: -243.124 Base-Backbone interact. energy: 1.412 local terms energy: -253.237667 where: bonds (distance) C4'-P energy: -48.996 bonds (distance) P-C4' energy: -49.913 flat angles C4'-P-C4' energy: -56.608 flat angles P-C4'-P energy: -31.717 tors. eta vs tors. theta energy: -66.004 Dist. restrs. and SS energy: 1.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -847.821352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.821352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.680106 (E_RNA) where: Base-Base interactions energy: -606.741 where: short stacking energy: -249.738 Base-Backbone interact. energy: 0.221 local terms energy: -242.160521 where: bonds (distance) C4'-P energy: -45.741 bonds (distance) P-C4' energy: -51.644 flat angles C4'-P-C4' energy: -53.441 flat angles P-C4'-P energy: -28.470 tors. eta vs tors. theta energy: -62.864 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -797.720044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.720044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.424119 (E_RNA) where: Base-Base interactions energy: -559.485 where: short stacking energy: -236.726 Base-Backbone interact. energy: -0.016 local terms energy: -238.923184 where: bonds (distance) C4'-P energy: -47.141 bonds (distance) P-C4' energy: -40.689 flat angles C4'-P-C4' energy: -52.571 flat angles P-C4'-P energy: -34.105 tors. eta vs tors. theta energy: -64.417 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -752.258845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.258845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.010022 (E_RNA) where: Base-Base interactions energy: -534.200 where: short stacking energy: -211.580 Base-Backbone interact. energy: -1.110 local terms energy: -217.699699 where: bonds (distance) C4'-P energy: -44.237 bonds (distance) P-C4' energy: -49.656 flat angles C4'-P-C4' energy: -43.305 flat angles P-C4'-P energy: -36.189 tors. eta vs tors. theta energy: -44.312 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -748.350788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.350788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.717671 (E_RNA) where: Base-Base interactions energy: -531.653 where: short stacking energy: -212.900 Base-Backbone interact. energy: -2.005 local terms energy: -215.060142 where: bonds (distance) C4'-P energy: -39.985 bonds (distance) P-C4' energy: -44.319 flat angles C4'-P-C4' energy: -49.046 flat angles P-C4'-P energy: -31.603 tors. eta vs tors. theta energy: -50.107 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -711.009055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.009055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.384768 (E_RNA) where: Base-Base interactions energy: -505.924 where: short stacking energy: -206.141 Base-Backbone interact. energy: -1.444 local terms energy: -204.016969 where: bonds (distance) C4'-P energy: -34.494 bonds (distance) P-C4' energy: -42.739 flat angles C4'-P-C4' energy: -46.290 flat angles P-C4'-P energy: -32.801 tors. eta vs tors. theta energy: -47.693 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -721.787675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.787675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.829834 (E_RNA) where: Base-Base interactions energy: -521.508 where: short stacking energy: -208.524 Base-Backbone interact. energy: -0.601 local terms energy: -200.720691 where: bonds (distance) C4'-P energy: -37.880 bonds (distance) P-C4' energy: -44.265 flat angles C4'-P-C4' energy: -47.441 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -47.776 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -661.999498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.999498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.903480 (E_RNA) where: Base-Base interactions energy: -475.963 where: short stacking energy: -202.250 Base-Backbone interact. energy: -0.753 local terms energy: -189.187283 where: bonds (distance) C4'-P energy: -39.005 bonds (distance) P-C4' energy: -31.477 flat angles C4'-P-C4' energy: -40.027 flat angles P-C4'-P energy: -30.056 tors. eta vs tors. theta energy: -48.622 Dist. restrs. and SS energy: 3.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -908.727175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.727175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.067471 (E_RNA) where: Base-Base interactions energy: -645.332 where: short stacking energy: -258.487 Base-Backbone interact. energy: -0.415 local terms energy: -263.319977 where: bonds (distance) C4'-P energy: -52.993 bonds (distance) P-C4' energy: -51.974 flat angles C4'-P-C4' energy: -55.484 flat angles P-C4'-P energy: -41.597 tors. eta vs tors. theta energy: -61.272 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -867.976556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.976556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.965035 (E_RNA) where: Base-Base interactions energy: -623.338 where: short stacking energy: -255.767 Base-Backbone interact. energy: 2.219 local terms energy: -247.846091 where: bonds (distance) C4'-P energy: -41.185 bonds (distance) P-C4' energy: -44.302 flat angles C4'-P-C4' energy: -56.497 flat angles P-C4'-P energy: -35.460 tors. eta vs tors. theta energy: -70.402 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -851.491000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.491000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.990723 (E_RNA) where: Base-Base interactions energy: -602.583 where: short stacking energy: -251.809 Base-Backbone interact. energy: -0.398 local terms energy: -249.009871 where: bonds (distance) C4'-P energy: -41.365 bonds (distance) P-C4' energy: -45.529 flat angles C4'-P-C4' energy: -57.064 flat angles P-C4'-P energy: -37.252 tors. eta vs tors. theta energy: -67.799 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -836.635089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.635089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.016035 (E_RNA) where: Base-Base interactions energy: -589.471 where: short stacking energy: -240.277 Base-Backbone interact. energy: -0.849 local terms energy: -247.696717 where: bonds (distance) C4'-P energy: -48.519 bonds (distance) P-C4' energy: -41.062 flat angles C4'-P-C4' energy: -55.057 flat angles P-C4'-P energy: -40.389 tors. eta vs tors. theta energy: -62.670 Dist. restrs. and SS energy: 1.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -791.572289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.572289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.239493 (E_RNA) where: Base-Base interactions energy: -569.046 where: short stacking energy: -218.326 Base-Backbone interact. energy: 0.375 local terms energy: -223.568327 where: bonds (distance) C4'-P energy: -41.179 bonds (distance) P-C4' energy: -42.914 flat angles C4'-P-C4' energy: -47.947 flat angles P-C4'-P energy: -33.748 tors. eta vs tors. theta energy: -57.780 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -783.803867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.803867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.097348 (E_RNA) where: Base-Base interactions energy: -545.762 where: short stacking energy: -209.581 Base-Backbone interact. energy: 1.912 local terms energy: -240.247504 where: bonds (distance) C4'-P energy: -46.738 bonds (distance) P-C4' energy: -50.799 flat angles C4'-P-C4' energy: -52.038 flat angles P-C4'-P energy: -34.425 tors. eta vs tors. theta energy: -56.247 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -724.197865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.197865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.488438 (E_RNA) where: Base-Base interactions energy: -507.426 where: short stacking energy: -209.388 Base-Backbone interact. energy: -1.930 local terms energy: -216.132469 where: bonds (distance) C4'-P energy: -43.338 bonds (distance) P-C4' energy: -43.849 flat angles C4'-P-C4' energy: -48.585 flat angles P-C4'-P energy: -29.704 tors. eta vs tors. theta energy: -50.657 Dist. restrs. and SS energy: 1.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -714.872929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.872929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.370774 (E_RNA) where: Base-Base interactions energy: -517.109 where: short stacking energy: -191.612 Base-Backbone interact. energy: -0.897 local terms energy: -197.365267 where: bonds (distance) C4'-P energy: -35.130 bonds (distance) P-C4' energy: -32.482 flat angles C4'-P-C4' energy: -47.032 flat angles P-C4'-P energy: -30.883 tors. eta vs tors. theta energy: -51.839 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -684.955203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.955203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.364479 (E_RNA) where: Base-Base interactions energy: -499.145 where: short stacking energy: -207.579 Base-Backbone interact. energy: -1.131 local terms energy: -185.087957 where: bonds (distance) C4'-P energy: -36.406 bonds (distance) P-C4' energy: -32.452 flat angles C4'-P-C4' energy: -45.903 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -46.970 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -660.578498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.578498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.066549 (E_RNA) where: Base-Base interactions energy: -466.181 where: short stacking energy: -174.982 Base-Backbone interact. energy: 1.504 local terms energy: -196.389823 where: bonds (distance) C4'-P energy: -38.578 bonds (distance) P-C4' energy: -47.517 flat angles C4'-P-C4' energy: -40.902 flat angles P-C4'-P energy: -32.565 tors. eta vs tors. theta energy: -36.828 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -901.963715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.963715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.055621 (E_RNA) where: Base-Base interactions energy: -646.445 where: short stacking energy: -252.423 Base-Backbone interact. energy: -2.269 local terms energy: -253.340864 where: bonds (distance) C4'-P energy: -50.673 bonds (distance) P-C4' energy: -48.763 flat angles C4'-P-C4' energy: -47.648 flat angles P-C4'-P energy: -41.318 tors. eta vs tors. theta energy: -64.940 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -842.316981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.316981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.952353 (E_RNA) where: Base-Base interactions energy: -595.506 where: short stacking energy: -234.974 Base-Backbone interact. energy: -1.785 local terms energy: -245.661265 where: bonds (distance) C4'-P energy: -39.673 bonds (distance) P-C4' energy: -46.969 flat angles C4'-P-C4' energy: -53.170 flat angles P-C4'-P energy: -43.787 tors. eta vs tors. theta energy: -62.062 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -843.683259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.683259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.237141 (E_RNA) where: Base-Base interactions energy: -605.047 where: short stacking energy: -255.732 Base-Backbone interact. energy: -3.510 local terms energy: -235.679687 where: bonds (distance) C4'-P energy: -45.769 bonds (distance) P-C4' energy: -45.766 flat angles C4'-P-C4' energy: -47.000 flat angles P-C4'-P energy: -30.143 tors. eta vs tors. theta energy: -67.001 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -845.129521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.129521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.124549 (E_RNA) where: Base-Base interactions energy: -599.659 where: short stacking energy: -242.555 Base-Backbone interact. energy: -0.763 local terms energy: -245.703135 where: bonds (distance) C4'-P energy: -51.427 bonds (distance) P-C4' energy: -48.249 flat angles C4'-P-C4' energy: -49.640 flat angles P-C4'-P energy: -33.338 tors. eta vs tors. theta energy: -63.049 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -791.505530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.505530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.703107 (E_RNA) where: Base-Base interactions energy: -568.935 where: short stacking energy: -230.299 Base-Backbone interact. energy: -0.658 local terms energy: -222.109788 where: bonds (distance) C4'-P energy: -41.509 bonds (distance) P-C4' energy: -46.019 flat angles C4'-P-C4' energy: -49.545 flat angles P-C4'-P energy: -31.175 tors. eta vs tors. theta energy: -53.862 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -782.144265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.144265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.889141 (E_RNA) where: Base-Base interactions energy: -560.581 where: short stacking energy: -231.806 Base-Backbone interact. energy: 0.873 local terms energy: -224.181213 where: bonds (distance) C4'-P energy: -38.932 bonds (distance) P-C4' energy: -33.648 flat angles C4'-P-C4' energy: -55.915 flat angles P-C4'-P energy: -34.844 tors. eta vs tors. theta energy: -60.842 Dist. restrs. and SS energy: 1.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -742.876613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.876613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.065324 (E_RNA) where: Base-Base interactions energy: -525.680 where: short stacking energy: -208.949 Base-Backbone interact. energy: 0.543 local terms energy: -217.928753 where: bonds (distance) C4'-P energy: -41.432 bonds (distance) P-C4' energy: -45.603 flat angles C4'-P-C4' energy: -50.133 flat angles P-C4'-P energy: -36.760 tors. eta vs tors. theta energy: -44.002 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -713.275238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.275238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.918643 (E_RNA) where: Base-Base interactions energy: -502.279 where: short stacking energy: -210.226 Base-Backbone interact. energy: -0.096 local terms energy: -211.544155 where: bonds (distance) C4'-P energy: -28.624 bonds (distance) P-C4' energy: -48.612 flat angles C4'-P-C4' energy: -51.237 flat angles P-C4'-P energy: -28.213 tors. eta vs tors. theta energy: -54.859 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -675.862173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.862173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.029669 (E_RNA) where: Base-Base interactions energy: -487.041 where: short stacking energy: -189.732 Base-Backbone interact. energy: -0.691 local terms energy: -188.297335 where: bonds (distance) C4'-P energy: -41.857 bonds (distance) P-C4' energy: -42.056 flat angles C4'-P-C4' energy: -41.936 flat angles P-C4'-P energy: -26.706 tors. eta vs tors. theta energy: -35.741 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -684.997996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.997996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.508588 (E_RNA) where: Base-Base interactions energy: -498.271 where: short stacking energy: -205.544 Base-Backbone interact. energy: -1.008 local terms energy: -186.229288 where: bonds (distance) C4'-P energy: -34.649 bonds (distance) P-C4' energy: -32.740 flat angles C4'-P-C4' energy: -51.138 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -42.423 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -890.381738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.381738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.988997 (E_RNA) where: Base-Base interactions energy: -636.564 where: short stacking energy: -239.065 Base-Backbone interact. energy: -1.447 local terms energy: -252.978720 where: bonds (distance) C4'-P energy: -48.787 bonds (distance) P-C4' energy: -43.067 flat angles C4'-P-C4' energy: -55.722 flat angles P-C4'-P energy: -36.742 tors. eta vs tors. theta energy: -68.660 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -882.640802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.640802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.715193 (E_RNA) where: Base-Base interactions energy: -621.768 where: short stacking energy: -265.520 Base-Backbone interact. energy: 1.535 local terms energy: -262.482216 where: bonds (distance) C4'-P energy: -50.433 bonds (distance) P-C4' energy: -49.341 flat angles C4'-P-C4' energy: -49.576 flat angles P-C4'-P energy: -40.322 tors. eta vs tors. theta energy: -72.810 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -856.357441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.357441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.057617 (E_RNA) where: Base-Base interactions energy: -611.077 where: short stacking energy: -259.426 Base-Backbone interact. energy: -1.816 local terms energy: -244.165003 where: bonds (distance) C4'-P energy: -41.522 bonds (distance) P-C4' energy: -47.119 flat angles C4'-P-C4' energy: -53.220 flat angles P-C4'-P energy: -33.968 tors. eta vs tors. theta energy: -68.337 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -804.352033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.352033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.145753 (E_RNA) where: Base-Base interactions energy: -576.385 where: short stacking energy: -255.805 Base-Backbone interact. energy: 1.124 local terms energy: -229.884647 where: bonds (distance) C4'-P energy: -43.053 bonds (distance) P-C4' energy: -33.274 flat angles C4'-P-C4' energy: -49.087 flat angles P-C4'-P energy: -33.028 tors. eta vs tors. theta energy: -71.443 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -821.147863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.147863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.820286 (E_RNA) where: Base-Base interactions energy: -588.469 where: short stacking energy: -248.783 Base-Backbone interact. energy: -1.741 local terms energy: -231.610167 where: bonds (distance) C4'-P energy: -49.325 bonds (distance) P-C4' energy: -44.124 flat angles C4'-P-C4' energy: -51.896 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -63.638 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -774.134183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.134183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.403284 (E_RNA) where: Base-Base interactions energy: -549.797 where: short stacking energy: -241.312 Base-Backbone interact. energy: -1.196 local terms energy: -224.410613 where: bonds (distance) C4'-P energy: -44.526 bonds (distance) P-C4' energy: -40.296 flat angles C4'-P-C4' energy: -54.273 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -61.413 Dist. restrs. and SS energy: 1.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -727.264216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.264216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.232136 (E_RNA) where: Base-Base interactions energy: -517.084 where: short stacking energy: -217.191 Base-Backbone interact. energy: 1.339 local terms energy: -212.486986 where: bonds (distance) C4'-P energy: -42.238 bonds (distance) P-C4' energy: -46.240 flat angles C4'-P-C4' energy: -46.071 flat angles P-C4'-P energy: -29.478 tors. eta vs tors. theta energy: -48.459 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -740.065255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.065255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.628131 (E_RNA) where: Base-Base interactions energy: -520.954 where: short stacking energy: -216.403 Base-Backbone interact. energy: -0.743 local terms energy: -218.930971 where: bonds (distance) C4'-P energy: -37.647 bonds (distance) P-C4' energy: -54.679 flat angles C4'-P-C4' energy: -46.174 flat angles P-C4'-P energy: -27.260 tors. eta vs tors. theta energy: -53.171 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -670.760115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.760115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.438085 (E_RNA) where: Base-Base interactions energy: -467.838 where: short stacking energy: -183.836 Base-Backbone interact. energy: -1.604 local terms energy: -201.995440 where: bonds (distance) C4'-P energy: -36.293 bonds (distance) P-C4' energy: -40.558 flat angles C4'-P-C4' energy: -52.664 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -48.433 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -673.898322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.898322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.929937 (E_RNA) where: Base-Base interactions energy: -488.626 where: short stacking energy: -193.832 Base-Backbone interact. energy: 6.204 local terms energy: -194.508441 where: bonds (distance) C4'-P energy: -35.512 bonds (distance) P-C4' energy: -43.388 flat angles C4'-P-C4' energy: -40.124 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -50.566 Dist. restrs. and SS energy: 3.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -886.285990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.285990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.736479 (E_RNA) where: Base-Base interactions energy: -636.396 where: short stacking energy: -243.035 Base-Backbone interact. energy: -0.769 local terms energy: -249.571178 where: bonds (distance) C4'-P energy: -46.208 bonds (distance) P-C4' energy: -51.452 flat angles C4'-P-C4' energy: -51.049 flat angles P-C4'-P energy: -34.444 tors. eta vs tors. theta energy: -66.419 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -864.670122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.670122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.564606 (E_RNA) where: Base-Base interactions energy: -612.494 where: short stacking energy: -254.920 Base-Backbone interact. energy: -1.378 local terms energy: -251.692859 where: bonds (distance) C4'-P energy: -50.551 bonds (distance) P-C4' energy: -48.192 flat angles C4'-P-C4' energy: -53.001 flat angles P-C4'-P energy: -32.026 tors. eta vs tors. theta energy: -67.923 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -858.305532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.305532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.702331 (E_RNA) where: Base-Base interactions energy: -616.069 where: short stacking energy: -258.506 Base-Backbone interact. energy: -1.739 local terms energy: -240.894066 where: bonds (distance) C4'-P energy: -41.908 bonds (distance) P-C4' energy: -47.914 flat angles C4'-P-C4' energy: -42.292 flat angles P-C4'-P energy: -34.985 tors. eta vs tors. theta energy: -73.795 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -798.946451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.946451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.063345 (E_RNA) where: Base-Base interactions energy: -554.374 where: short stacking energy: -228.051 Base-Backbone interact. energy: -0.296 local terms energy: -245.393980 where: bonds (distance) C4'-P energy: -44.193 bonds (distance) P-C4' energy: -52.032 flat angles C4'-P-C4' energy: -52.357 flat angles P-C4'-P energy: -35.962 tors. eta vs tors. theta energy: -60.850 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -780.630190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.630190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.086650 (E_RNA) where: Base-Base interactions energy: -566.629 where: short stacking energy: -230.406 Base-Backbone interact. energy: 2.512 local terms energy: -216.969280 where: bonds (distance) C4'-P energy: -39.822 bonds (distance) P-C4' energy: -38.327 flat angles C4'-P-C4' energy: -44.582 flat angles P-C4'-P energy: -37.630 tors. eta vs tors. theta energy: -56.609 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -784.918758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.918758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.775547 (E_RNA) where: Base-Base interactions energy: -569.926 where: short stacking energy: -231.639 Base-Backbone interact. energy: -0.354 local terms energy: -215.495129 where: bonds (distance) C4'-P energy: -33.736 bonds (distance) P-C4' energy: -49.652 flat angles C4'-P-C4' energy: -45.227 flat angles P-C4'-P energy: -32.614 tors. eta vs tors. theta energy: -54.266 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -766.554179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.554179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.788589 (E_RNA) where: Base-Base interactions energy: -565.733 where: short stacking energy: -230.235 Base-Backbone interact. energy: 1.100 local terms energy: -203.155336 where: bonds (distance) C4'-P energy: -30.567 bonds (distance) P-C4' energy: -35.507 flat angles C4'-P-C4' energy: -52.648 flat angles P-C4'-P energy: -30.246 tors. eta vs tors. theta energy: -54.188 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -739.614675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.614675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.214506 (E_RNA) where: Base-Base interactions energy: -540.230 where: short stacking energy: -215.613 Base-Backbone interact. energy: 2.195 local terms energy: -202.179916 where: bonds (distance) C4'-P energy: -38.449 bonds (distance) P-C4' energy: -43.689 flat angles C4'-P-C4' energy: -39.769 flat angles P-C4'-P energy: -28.168 tors. eta vs tors. theta energy: -52.104 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -684.628577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.628577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.019740 (E_RNA) where: Base-Base interactions energy: -482.351 where: short stacking energy: -195.398 Base-Backbone interact. energy: 0.005 local terms energy: -202.673945 where: bonds (distance) C4'-P energy: -37.409 bonds (distance) P-C4' energy: -47.273 flat angles C4'-P-C4' energy: -45.670 flat angles P-C4'-P energy: -30.835 tors. eta vs tors. theta energy: -41.487 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -658.225060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.225060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.262945 (E_RNA) where: Base-Base interactions energy: -486.351 where: short stacking energy: -194.584 Base-Backbone interact. energy: 0.673 local terms energy: -173.585302 where: bonds (distance) C4'-P energy: -42.114 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -36.444 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -42.745 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -893.246425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.246425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.736800 (E_RNA) where: Base-Base interactions energy: -644.634 where: short stacking energy: -256.021 Base-Backbone interact. energy: 1.047 local terms energy: -250.150255 where: bonds (distance) C4'-P energy: -45.892 bonds (distance) P-C4' energy: -48.695 flat angles C4'-P-C4' energy: -50.973 flat angles P-C4'-P energy: -41.972 tors. eta vs tors. theta energy: -62.619 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -872.964972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.964972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.023478 (E_RNA) where: Base-Base interactions energy: -623.057 where: short stacking energy: -256.818 Base-Backbone interact. energy: -1.524 local terms energy: -248.442243 where: bonds (distance) C4'-P energy: -48.569 bonds (distance) P-C4' energy: -47.967 flat angles C4'-P-C4' energy: -50.838 flat angles P-C4'-P energy: -35.365 tors. eta vs tors. theta energy: -65.703 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -862.213616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.213616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.817666 (E_RNA) where: Base-Base interactions energy: -600.079 where: short stacking energy: -248.348 Base-Backbone interact. energy: -1.445 local terms energy: -262.294078 where: bonds (distance) C4'-P energy: -50.688 bonds (distance) P-C4' energy: -48.122 flat angles C4'-P-C4' energy: -55.329 flat angles P-C4'-P energy: -40.010 tors. eta vs tors. theta energy: -68.146 Dist. restrs. and SS energy: 1.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -816.991383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.991383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.519045 (E_RNA) where: Base-Base interactions energy: -583.179 where: short stacking energy: -233.299 Base-Backbone interact. energy: -0.634 local terms energy: -233.705688 where: bonds (distance) C4'-P energy: -44.913 bonds (distance) P-C4' energy: -39.720 flat angles C4'-P-C4' energy: -56.020 flat angles P-C4'-P energy: -29.906 tors. eta vs tors. theta energy: -63.147 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -774.924200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.924200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.211388 (E_RNA) where: Base-Base interactions energy: -550.367 where: short stacking energy: -217.079 Base-Backbone interact. energy: -0.422 local terms energy: -224.422171 where: bonds (distance) C4'-P energy: -46.470 bonds (distance) P-C4' energy: -35.142 flat angles C4'-P-C4' energy: -57.637 flat angles P-C4'-P energy: -32.161 tors. eta vs tors. theta energy: -53.012 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -761.389153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.389153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.992187 (E_RNA) where: Base-Base interactions energy: -537.725 where: short stacking energy: -220.797 Base-Backbone interact. energy: -0.404 local terms energy: -223.862741 where: bonds (distance) C4'-P energy: -49.059 bonds (distance) P-C4' energy: -48.008 flat angles C4'-P-C4' energy: -46.583 flat angles P-C4'-P energy: -32.159 tors. eta vs tors. theta energy: -48.052 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -764.651928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.651928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.813725 (E_RNA) where: Base-Base interactions energy: -568.436 where: short stacking energy: -234.492 Base-Backbone interact. energy: -0.365 local terms energy: -196.012623 where: bonds (distance) C4'-P energy: -34.161 bonds (distance) P-C4' energy: -37.710 flat angles C4'-P-C4' energy: -51.174 flat angles P-C4'-P energy: -19.729 tors. eta vs tors. theta energy: -53.238 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -743.964307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.964307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.418694 (E_RNA) where: Base-Base interactions energy: -534.399 where: short stacking energy: -211.826 Base-Backbone interact. energy: 0.593 local terms energy: -210.611836 where: bonds (distance) C4'-P energy: -36.173 bonds (distance) P-C4' energy: -42.628 flat angles C4'-P-C4' energy: -44.479 flat angles P-C4'-P energy: -31.891 tors. eta vs tors. theta energy: -55.441 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -705.351797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.351797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.212441 (E_RNA) where: Base-Base interactions energy: -502.902 where: short stacking energy: -202.638 Base-Backbone interact. energy: 1.416 local terms energy: -206.726218 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -40.555 flat angles C4'-P-C4' energy: -47.790 flat angles P-C4'-P energy: -35.623 tors. eta vs tors. theta energy: -56.139 Dist. restrs. and SS energy: 2.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -675.278060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.278060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.743205 (E_RNA) where: Base-Base interactions energy: -479.310 where: short stacking energy: -188.279 Base-Backbone interact. energy: -0.814 local terms energy: -195.619589 where: bonds (distance) C4'-P energy: -36.308 bonds (distance) P-C4' energy: -42.444 flat angles C4'-P-C4' energy: -41.826 flat angles P-C4'-P energy: -30.092 tors. eta vs tors. theta energy: -44.949 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -882.366018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.366018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.696395 (E_RNA) where: Base-Base interactions energy: -611.892 where: short stacking energy: -259.841 Base-Backbone interact. energy: 1.534 local terms energy: -273.337506 where: bonds (distance) C4'-P energy: -47.866 bonds (distance) P-C4' energy: -52.964 flat angles C4'-P-C4' energy: -60.408 flat angles P-C4'-P energy: -38.174 tors. eta vs tors. theta energy: -73.925 Dist. restrs. and SS energy: 1.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -886.653274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.653274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.038200 (E_RNA) where: Base-Base interactions energy: -625.452 where: short stacking energy: -250.252 Base-Backbone interact. energy: 1.285 local terms energy: -263.871265 where: bonds (distance) C4'-P energy: -55.421 bonds (distance) P-C4' energy: -50.144 flat angles C4'-P-C4' energy: -56.232 flat angles P-C4'-P energy: -32.399 tors. eta vs tors. theta energy: -69.675 Dist. restrs. and SS energy: 1.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -854.128630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.128630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.478498 (E_RNA) where: Base-Base interactions energy: -598.758 where: short stacking energy: -245.236 Base-Backbone interact. energy: 0.880 local terms energy: -256.600380 where: bonds (distance) C4'-P energy: -47.170 bonds (distance) P-C4' energy: -48.183 flat angles C4'-P-C4' energy: -57.317 flat angles P-C4'-P energy: -30.357 tors. eta vs tors. theta energy: -73.572 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -828.630700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.630700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.794767 (E_RNA) where: Base-Base interactions energy: -607.217 where: short stacking energy: -250.305 Base-Backbone interact. energy: 0.830 local terms energy: -222.408130 where: bonds (distance) C4'-P energy: -43.430 bonds (distance) P-C4' energy: -44.136 flat angles C4'-P-C4' energy: -46.191 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -64.239 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -782.337379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.337379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.654165 (E_RNA) where: Base-Base interactions energy: -564.444 where: short stacking energy: -240.014 Base-Backbone interact. energy: -0.968 local terms energy: -217.242093 where: bonds (distance) C4'-P energy: -29.180 bonds (distance) P-C4' energy: -47.683 flat angles C4'-P-C4' energy: -53.381 flat angles P-C4'-P energy: -32.272 tors. eta vs tors. theta energy: -54.726 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -775.468733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.468733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.076385 (E_RNA) where: Base-Base interactions energy: -551.740 where: short stacking energy: -234.582 Base-Backbone interact. energy: -0.360 local terms energy: -223.975646 where: bonds (distance) C4'-P energy: -39.241 bonds (distance) P-C4' energy: -45.992 flat angles C4'-P-C4' energy: -47.233 flat angles P-C4'-P energy: -31.990 tors. eta vs tors. theta energy: -59.520 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -751.431338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.431338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.100810 (E_RNA) where: Base-Base interactions energy: -546.091 where: short stacking energy: -209.232 Base-Backbone interact. energy: -2.556 local terms energy: -203.454034 where: bonds (distance) C4'-P energy: -38.235 bonds (distance) P-C4' energy: -32.702 flat angles C4'-P-C4' energy: -53.621 flat angles P-C4'-P energy: -33.163 tors. eta vs tors. theta energy: -45.733 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -774.106781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.106781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.597333 (E_RNA) where: Base-Base interactions energy: -550.233 where: short stacking energy: -220.064 Base-Backbone interact. energy: -0.918 local terms energy: -223.446800 where: bonds (distance) C4'-P energy: -44.419 bonds (distance) P-C4' energy: -43.719 flat angles C4'-P-C4' energy: -50.356 flat angles P-C4'-P energy: -30.019 tors. eta vs tors. theta energy: -54.934 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -690.907359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.907359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.826255 (E_RNA) where: Base-Base interactions energy: -507.321 where: short stacking energy: -200.630 Base-Backbone interact. energy: -1.581 local terms energy: -185.924643 where: bonds (distance) C4'-P energy: -38.308 bonds (distance) P-C4' energy: -32.569 flat angles C4'-P-C4' energy: -46.321 flat angles P-C4'-P energy: -27.320 tors. eta vs tors. theta energy: -41.406 Dist. restrs. and SS energy: 3.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -676.167777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.167777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.276107 (E_RNA) where: Base-Base interactions energy: -484.546 where: short stacking energy: -191.193 Base-Backbone interact. energy: -2.455 local terms energy: -190.275400 where: bonds (distance) C4'-P energy: -35.718 bonds (distance) P-C4' energy: -39.942 flat angles C4'-P-C4' energy: -47.284 flat angles P-C4'-P energy: -23.848 tors. eta vs tors. theta energy: -43.483 Dist. restrs. and SS energy: 1.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -877.614115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.614115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.843311 (E_RNA) where: Base-Base interactions energy: -622.528 where: short stacking energy: -250.947 Base-Backbone interact. energy: -2.069 local terms energy: -254.246910 where: bonds (distance) C4'-P energy: -39.640 bonds (distance) P-C4' energy: -52.195 flat angles C4'-P-C4' energy: -57.590 flat angles P-C4'-P energy: -35.922 tors. eta vs tors. theta energy: -68.899 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -873.367772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.367772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.507469 (E_RNA) where: Base-Base interactions energy: -631.028 where: short stacking energy: -247.975 Base-Backbone interact. energy: 0.504 local terms energy: -242.984269 where: bonds (distance) C4'-P energy: -48.201 bonds (distance) P-C4' energy: -44.914 flat angles C4'-P-C4' energy: -53.109 flat angles P-C4'-P energy: -33.421 tors. eta vs tors. theta energy: -63.339 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -845.481679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.481679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.631549 (E_RNA) where: Base-Base interactions energy: -596.451 where: short stacking energy: -244.331 Base-Backbone interact. energy: -1.080 local terms energy: -248.100862 where: bonds (distance) C4'-P energy: -50.512 bonds (distance) P-C4' energy: -42.638 flat angles C4'-P-C4' energy: -49.242 flat angles P-C4'-P energy: -37.039 tors. eta vs tors. theta energy: -68.671 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -815.350563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.350563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.477474 (E_RNA) where: Base-Base interactions energy: -584.082 where: short stacking energy: -244.835 Base-Backbone interact. energy: -0.688 local terms energy: -230.707219 where: bonds (distance) C4'-P energy: -44.519 bonds (distance) P-C4' energy: -53.041 flat angles C4'-P-C4' energy: -49.538 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -59.683 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -812.476578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.476578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.915534 (E_RNA) where: Base-Base interactions energy: -576.331 where: short stacking energy: -236.445 Base-Backbone interact. energy: -0.021 local terms energy: -236.563968 where: bonds (distance) C4'-P energy: -50.502 bonds (distance) P-C4' energy: -37.482 flat angles C4'-P-C4' energy: -51.549 flat angles P-C4'-P energy: -36.498 tors. eta vs tors. theta energy: -60.533 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -777.868773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.868773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.238640 (E_RNA) where: Base-Base interactions energy: -557.148 where: short stacking energy: -214.281 Base-Backbone interact. energy: -2.057 local terms energy: -219.034545 where: bonds (distance) C4'-P energy: -44.056 bonds (distance) P-C4' energy: -48.964 flat angles C4'-P-C4' energy: -40.345 flat angles P-C4'-P energy: -36.527 tors. eta vs tors. theta energy: -49.143 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -759.927418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.927418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.236810 (E_RNA) where: Base-Base interactions energy: -531.615 where: short stacking energy: -221.981 Base-Backbone interact. energy: -1.231 local terms energy: -228.390889 where: bonds (distance) C4'-P energy: -42.054 bonds (distance) P-C4' energy: -46.232 flat angles C4'-P-C4' energy: -46.301 flat angles P-C4'-P energy: -35.104 tors. eta vs tors. theta energy: -58.700 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -728.364877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.364877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.670130 (E_RNA) where: Base-Base interactions energy: -513.615 where: short stacking energy: -214.618 Base-Backbone interact. energy: 0.140 local terms energy: -215.194336 where: bonds (distance) C4'-P energy: -42.360 bonds (distance) P-C4' energy: -38.027 flat angles C4'-P-C4' energy: -52.627 flat angles P-C4'-P energy: -26.344 tors. eta vs tors. theta energy: -55.837 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -700.701885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.701885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.125484 (E_RNA) where: Base-Base interactions energy: -512.906 where: short stacking energy: -205.674 Base-Backbone interact. energy: 1.835 local terms energy: -193.054399 where: bonds (distance) C4'-P energy: -28.854 bonds (distance) P-C4' energy: -46.244 flat angles C4'-P-C4' energy: -44.742 flat angles P-C4'-P energy: -27.445 tors. eta vs tors. theta energy: -45.770 Dist. restrs. and SS energy: 3.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -675.740144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.740144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.993058 (E_RNA) where: Base-Base interactions energy: -495.979 where: short stacking energy: -193.127 Base-Backbone interact. energy: -1.822 local terms energy: -179.191642 where: bonds (distance) C4'-P energy: -20.860 bonds (distance) P-C4' energy: -38.352 flat angles C4'-P-C4' energy: -39.111 flat angles P-C4'-P energy: -33.625 tors. eta vs tors. theta energy: -47.243 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -891.005648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.005648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.622088 (E_RNA) where: Base-Base interactions energy: -626.796 where: short stacking energy: -236.649 Base-Backbone interact. energy: -0.818 local terms energy: -264.008061 where: bonds (distance) C4'-P energy: -50.780 bonds (distance) P-C4' energy: -55.612 flat angles C4'-P-C4' energy: -54.567 flat angles P-C4'-P energy: -39.228 tors. eta vs tors. theta energy: -63.821 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -886.386146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.386146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.622796 (E_RNA) where: Base-Base interactions energy: -623.175 where: short stacking energy: -255.256 Base-Backbone interact. energy: 0.210 local terms energy: -264.657287 where: bonds (distance) C4'-P energy: -44.998 bonds (distance) P-C4' energy: -50.648 flat angles C4'-P-C4' energy: -54.933 flat angles P-C4'-P energy: -38.095 tors. eta vs tors. theta energy: -75.983 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -854.829246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.829246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.413891 (E_RNA) where: Base-Base interactions energy: -594.393 where: short stacking energy: -243.887 Base-Backbone interact. energy: -0.280 local terms energy: -260.741607 where: bonds (distance) C4'-P energy: -50.456 bonds (distance) P-C4' energy: -48.024 flat angles C4'-P-C4' energy: -49.889 flat angles P-C4'-P energy: -43.961 tors. eta vs tors. theta energy: -68.412 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -813.416516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.416516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.884752 (E_RNA) where: Base-Base interactions energy: -566.066 where: short stacking energy: -240.817 Base-Backbone interact. energy: -1.446 local terms energy: -246.372490 where: bonds (distance) C4'-P energy: -47.898 bonds (distance) P-C4' energy: -49.802 flat angles C4'-P-C4' energy: -47.347 flat angles P-C4'-P energy: -34.365 tors. eta vs tors. theta energy: -66.960 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -820.047071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.047071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.399938 (E_RNA) where: Base-Base interactions energy: -578.753 where: short stacking energy: -236.412 Base-Backbone interact. energy: -1.488 local terms energy: -240.158877 where: bonds (distance) C4'-P energy: -34.257 bonds (distance) P-C4' energy: -45.108 flat angles C4'-P-C4' energy: -50.280 flat angles P-C4'-P energy: -45.255 tors. eta vs tors. theta energy: -65.258 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -803.013367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.013367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.831104 (E_RNA) where: Base-Base interactions energy: -576.611 where: short stacking energy: -232.813 Base-Backbone interact. energy: -2.811 local terms energy: -224.409672 where: bonds (distance) C4'-P energy: -41.264 bonds (distance) P-C4' energy: -44.518 flat angles C4'-P-C4' energy: -50.316 flat angles P-C4'-P energy: -30.468 tors. eta vs tors. theta energy: -57.843 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -721.616461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.616461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.623636 (E_RNA) where: Base-Base interactions energy: -510.926 where: short stacking energy: -203.181 Base-Backbone interact. energy: -2.392 local terms energy: -209.305888 where: bonds (distance) C4'-P energy: -35.456 bonds (distance) P-C4' energy: -57.459 flat angles C4'-P-C4' energy: -37.078 flat angles P-C4'-P energy: -35.955 tors. eta vs tors. theta energy: -43.357 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -714.075075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.075075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.746021 (E_RNA) where: Base-Base interactions energy: -504.241 where: short stacking energy: -210.387 Base-Backbone interact. energy: 0.887 local terms energy: -211.392238 where: bonds (distance) C4'-P energy: -46.588 bonds (distance) P-C4' energy: -34.751 flat angles C4'-P-C4' energy: -54.212 flat angles P-C4'-P energy: -35.851 tors. eta vs tors. theta energy: -39.991 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -697.740533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.740533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.361041 (E_RNA) where: Base-Base interactions energy: -498.276 where: short stacking energy: -195.327 Base-Backbone interact. energy: 1.054 local terms energy: -204.138912 where: bonds (distance) C4'-P energy: -39.387 bonds (distance) P-C4' energy: -44.616 flat angles C4'-P-C4' energy: -39.876 flat angles P-C4'-P energy: -32.686 tors. eta vs tors. theta energy: -47.575 Dist. restrs. and SS energy: 3.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -670.375848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.375848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.840466 (E_RNA) where: Base-Base interactions energy: -504.822 where: short stacking energy: -194.388 Base-Backbone interact. energy: -1.055 local terms energy: -164.963525 where: bonds (distance) C4'-P energy: -29.879 bonds (distance) P-C4' energy: -35.140 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -27.218 tors. eta vs tors. theta energy: -39.933 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -906.991335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.991335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.852437 (E_RNA) where: Base-Base interactions energy: -642.642 where: short stacking energy: -253.138 Base-Backbone interact. energy: -0.429 local terms energy: -264.781290 where: bonds (distance) C4'-P energy: -49.706 bonds (distance) P-C4' energy: -55.900 flat angles C4'-P-C4' energy: -53.203 flat angles P-C4'-P energy: -39.374 tors. eta vs tors. theta energy: -66.599 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -886.366613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.366613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.803703 (E_RNA) where: Base-Base interactions energy: -611.120 where: short stacking energy: -254.861 Base-Backbone interact. energy: -1.047 local terms energy: -274.636996 where: bonds (distance) C4'-P energy: -53.079 bonds (distance) P-C4' energy: -51.608 flat angles C4'-P-C4' energy: -57.382 flat angles P-C4'-P energy: -39.807 tors. eta vs tors. theta energy: -72.762 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -830.323675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.323675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.662871 (E_RNA) where: Base-Base interactions energy: -591.253 where: short stacking energy: -253.367 Base-Backbone interact. energy: -0.936 local terms energy: -238.474459 where: bonds (distance) C4'-P energy: -43.310 bonds (distance) P-C4' energy: -44.992 flat angles C4'-P-C4' energy: -49.208 flat angles P-C4'-P energy: -34.928 tors. eta vs tors. theta energy: -66.038 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -842.851876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.851876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.440185 (E_RNA) where: Base-Base interactions energy: -581.017 where: short stacking energy: -249.549 Base-Backbone interact. energy: 0.349 local terms energy: -262.771941 where: bonds (distance) C4'-P energy: -54.876 bonds (distance) P-C4' energy: -48.210 flat angles C4'-P-C4' energy: -51.837 flat angles P-C4'-P energy: -38.192 tors. eta vs tors. theta energy: -69.656 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -783.639219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.639219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.623418 (E_RNA) where: Base-Base interactions energy: -550.684 where: short stacking energy: -220.203 Base-Backbone interact. energy: 0.117 local terms energy: -234.056877 where: bonds (distance) C4'-P energy: -41.521 bonds (distance) P-C4' energy: -49.640 flat angles C4'-P-C4' energy: -53.474 flat angles P-C4'-P energy: -33.869 tors. eta vs tors. theta energy: -55.553 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -787.607559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.607559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.938602 (E_RNA) where: Base-Base interactions energy: -564.520 where: short stacking energy: -228.200 Base-Backbone interact. energy: 1.288 local terms energy: -224.706067 where: bonds (distance) C4'-P energy: -40.219 bonds (distance) P-C4' energy: -46.122 flat angles C4'-P-C4' energy: -50.202 flat angles P-C4'-P energy: -34.985 tors. eta vs tors. theta energy: -53.178 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -775.029588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.029588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.933299 (E_RNA) where: Base-Base interactions energy: -561.308 where: short stacking energy: -237.460 Base-Backbone interact. energy: 5.177 local terms energy: -219.802693 where: bonds (distance) C4'-P energy: -39.744 bonds (distance) P-C4' energy: -43.812 flat angles C4'-P-C4' energy: -41.644 flat angles P-C4'-P energy: -34.633 tors. eta vs tors. theta energy: -59.969 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -732.806147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.806147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.275584 (E_RNA) where: Base-Base interactions energy: -524.782 where: short stacking energy: -213.480 Base-Backbone interact. energy: -0.267 local terms energy: -208.226050 where: bonds (distance) C4'-P energy: -38.079 bonds (distance) P-C4' energy: -34.700 flat angles C4'-P-C4' energy: -53.792 flat angles P-C4'-P energy: -28.907 tors. eta vs tors. theta energy: -52.748 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -684.678913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.678913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.042849 (E_RNA) where: Base-Base interactions energy: -505.750 where: short stacking energy: -202.713 Base-Backbone interact. energy: -1.226 local terms energy: -178.067708 where: bonds (distance) C4'-P energy: -37.583 bonds (distance) P-C4' energy: -30.309 flat angles C4'-P-C4' energy: -45.784 flat angles P-C4'-P energy: -24.653 tors. eta vs tors. theta energy: -39.740 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -681.111161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.111161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.905127 (E_RNA) where: Base-Base interactions energy: -479.942 where: short stacking energy: -195.101 Base-Backbone interact. energy: -1.364 local terms energy: -201.599614 where: bonds (distance) C4'-P energy: -43.424 bonds (distance) P-C4' energy: -32.270 flat angles C4'-P-C4' energy: -47.256 flat angles P-C4'-P energy: -34.613 tors. eta vs tors. theta energy: -44.037 Dist. restrs. and SS energy: 1.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -902.177349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.177349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.567995 (E_RNA) where: Base-Base interactions energy: -635.941 where: short stacking energy: -268.135 Base-Backbone interact. energy: 2.094 local terms energy: -268.720973 where: bonds (distance) C4'-P energy: -43.245 bonds (distance) P-C4' energy: -50.033 flat angles C4'-P-C4' energy: -60.211 flat angles P-C4'-P energy: -44.046 tors. eta vs tors. theta energy: -71.185 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -879.290029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.290029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.414366 (E_RNA) where: Base-Base interactions energy: -621.498 where: short stacking energy: -259.556 Base-Backbone interact. energy: 0.143 local terms energy: -258.058681 where: bonds (distance) C4'-P energy: -46.184 bonds (distance) P-C4' energy: -47.200 flat angles C4'-P-C4' energy: -55.320 flat angles P-C4'-P energy: -40.813 tors. eta vs tors. theta energy: -68.542 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -859.442553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.442553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.992455 (E_RNA) where: Base-Base interactions energy: -608.195 where: short stacking energy: -251.288 Base-Backbone interact. energy: -0.059 local terms energy: -251.737913 where: bonds (distance) C4'-P energy: -46.921 bonds (distance) P-C4' energy: -48.869 flat angles C4'-P-C4' energy: -52.030 flat angles P-C4'-P energy: -37.093 tors. eta vs tors. theta energy: -66.825 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -835.393340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.393340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.901853 (E_RNA) where: Base-Base interactions energy: -603.185 where: short stacking energy: -265.045 Base-Backbone interact. energy: 0.962 local terms energy: -234.679077 where: bonds (distance) C4'-P energy: -34.799 bonds (distance) P-C4' energy: -50.894 flat angles C4'-P-C4' energy: -48.699 flat angles P-C4'-P energy: -32.492 tors. eta vs tors. theta energy: -67.795 Dist. restrs. and SS energy: 1.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -822.281426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.281426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.568352 (E_RNA) where: Base-Base interactions energy: -582.202 where: short stacking energy: -236.022 Base-Backbone interact. energy: -0.631 local terms energy: -239.734484 where: bonds (distance) C4'-P energy: -47.889 bonds (distance) P-C4' energy: -49.638 flat angles C4'-P-C4' energy: -45.776 flat angles P-C4'-P energy: -34.102 tors. eta vs tors. theta energy: -62.330 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -769.395468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.395468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.252618 (E_RNA) where: Base-Base interactions energy: -553.086 where: short stacking energy: -237.924 Base-Backbone interact. energy: -0.879 local terms energy: -216.287866 where: bonds (distance) C4'-P energy: -34.235 bonds (distance) P-C4' energy: -36.579 flat angles C4'-P-C4' energy: -46.000 flat angles P-C4'-P energy: -37.740 tors. eta vs tors. theta energy: -61.733 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -767.848102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.848102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.961988 (E_RNA) where: Base-Base interactions energy: -557.263 where: short stacking energy: -214.911 Base-Backbone interact. energy: 3.327 local terms energy: -215.025573 where: bonds (distance) C4'-P energy: -39.543 bonds (distance) P-C4' energy: -39.868 flat angles C4'-P-C4' energy: -43.328 flat angles P-C4'-P energy: -30.134 tors. eta vs tors. theta energy: -62.153 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -719.614247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.614247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.871495 (E_RNA) where: Base-Base interactions energy: -515.756 where: short stacking energy: -202.913 Base-Backbone interact. energy: 1.925 local terms energy: -207.041016 where: bonds (distance) C4'-P energy: -53.096 bonds (distance) P-C4' energy: -47.127 flat angles C4'-P-C4' energy: -37.025 flat angles P-C4'-P energy: -30.087 tors. eta vs tors. theta energy: -39.706 Dist. restrs. and SS energy: 1.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -700.173818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.173818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.335937 (E_RNA) where: Base-Base interactions energy: -510.339 where: short stacking energy: -206.973 Base-Backbone interact. energy: 7.130 local terms energy: -197.126962 where: bonds (distance) C4'-P energy: -29.314 bonds (distance) P-C4' energy: -46.973 flat angles C4'-P-C4' energy: -42.188 flat angles P-C4'-P energy: -37.639 tors. eta vs tors. theta energy: -41.012 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -680.751444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.751444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.118785 (E_RNA) where: Base-Base interactions energy: -481.669 where: short stacking energy: -194.796 Base-Backbone interact. energy: 0.559 local terms energy: -202.008076 where: bonds (distance) C4'-P energy: -35.107 bonds (distance) P-C4' energy: -38.931 flat angles C4'-P-C4' energy: -52.637 flat angles P-C4'-P energy: -29.906 tors. eta vs tors. theta energy: -45.426 Dist. restrs. and SS energy: 2.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -925.037259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.037259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.755273 (E_RNA) where: Base-Base interactions energy: -660.127 where: short stacking energy: -266.498 Base-Backbone interact. energy: -0.765 local terms energy: -264.863124 where: bonds (distance) C4'-P energy: -49.665 bonds (distance) P-C4' energy: -45.302 flat angles C4'-P-C4' energy: -55.519 flat angles P-C4'-P energy: -44.101 tors. eta vs tors. theta energy: -70.276 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -865.253961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.253961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.537638 (E_RNA) where: Base-Base interactions energy: -616.113 where: short stacking energy: -245.653 Base-Backbone interact. energy: -1.149 local terms energy: -248.275677 where: bonds (distance) C4'-P energy: -41.872 bonds (distance) P-C4' energy: -47.578 flat angles C4'-P-C4' energy: -57.674 flat angles P-C4'-P energy: -34.548 tors. eta vs tors. theta energy: -66.603 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -851.563369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.563369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.948191 (E_RNA) where: Base-Base interactions energy: -589.194 where: short stacking energy: -250.541 Base-Backbone interact. energy: -0.829 local terms energy: -261.925393 where: bonds (distance) C4'-P energy: -57.054 bonds (distance) P-C4' energy: -42.047 flat angles C4'-P-C4' energy: -53.270 flat angles P-C4'-P energy: -38.558 tors. eta vs tors. theta energy: -70.996 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -843.412772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.412772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.455528 (E_RNA) where: Base-Base interactions energy: -603.364 where: short stacking energy: -248.374 Base-Backbone interact. energy: -1.296 local terms energy: -239.794835 where: bonds (distance) C4'-P energy: -51.705 bonds (distance) P-C4' energy: -48.982 flat angles C4'-P-C4' energy: -45.994 flat angles P-C4'-P energy: -31.910 tors. eta vs tors. theta energy: -61.204 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -791.596923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.596923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.188499 (E_RNA) where: Base-Base interactions energy: -587.155 where: short stacking energy: -237.270 Base-Backbone interact. energy: -1.746 local terms energy: -204.288112 where: bonds (distance) C4'-P energy: -41.006 bonds (distance) P-C4' energy: -30.720 flat angles C4'-P-C4' energy: -49.611 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -58.403 Dist. restrs. and SS energy: 1.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -774.865960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.865960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.808284 (E_RNA) where: Base-Base interactions energy: -555.759 where: short stacking energy: -236.617 Base-Backbone interact. energy: 0.531 local terms energy: -220.581119 where: bonds (distance) C4'-P energy: -39.202 bonds (distance) P-C4' energy: -42.086 flat angles C4'-P-C4' energy: -47.817 flat angles P-C4'-P energy: -33.326 tors. eta vs tors. theta energy: -58.150 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -721.236107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.236107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.792342 (E_RNA) where: Base-Base interactions energy: -532.568 where: short stacking energy: -212.640 Base-Backbone interact. energy: -0.303 local terms energy: -188.921691 where: bonds (distance) C4'-P energy: -33.010 bonds (distance) P-C4' energy: -44.179 flat angles C4'-P-C4' energy: -42.526 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -47.435 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -737.584009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.584009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.536526 (E_RNA) where: Base-Base interactions energy: -539.723 where: short stacking energy: -211.870 Base-Backbone interact. energy: 2.994 local terms energy: -201.807401 where: bonds (distance) C4'-P energy: -33.963 bonds (distance) P-C4' energy: -43.579 flat angles C4'-P-C4' energy: -40.045 flat angles P-C4'-P energy: -29.861 tors. eta vs tors. theta energy: -54.361 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -697.629934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.629934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.267722 (E_RNA) where: Base-Base interactions energy: -510.349 where: short stacking energy: -214.952 Base-Backbone interact. energy: -0.253 local terms energy: -187.665314 where: bonds (distance) C4'-P energy: -33.775 bonds (distance) P-C4' energy: -32.515 flat angles C4'-P-C4' energy: -36.628 flat angles P-C4'-P energy: -33.240 tors. eta vs tors. theta energy: -51.507 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -664.817654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.817654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.050948 (E_RNA) where: Base-Base interactions energy: -475.886 where: short stacking energy: -192.090 Base-Backbone interact. energy: 2.205 local terms energy: -193.369585 where: bonds (distance) C4'-P energy: -41.014 bonds (distance) P-C4' energy: -42.266 flat angles C4'-P-C4' energy: -46.578 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -42.956 Dist. restrs. and SS energy: 2.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -904.972767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.972767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.263598 (E_RNA) where: Base-Base interactions energy: -632.053 where: short stacking energy: -266.222 Base-Backbone interact. energy: -1.464 local terms energy: -272.747428 where: bonds (distance) C4'-P energy: -50.249 bonds (distance) P-C4' energy: -47.560 flat angles C4'-P-C4' energy: -56.274 flat angles P-C4'-P energy: -43.801 tors. eta vs tors. theta energy: -74.863 Dist. restrs. and SS energy: 1.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -858.032473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.032473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.044681 (E_RNA) where: Base-Base interactions energy: -601.815 where: short stacking energy: -236.815 Base-Backbone interact. energy: -0.986 local terms energy: -257.243718 where: bonds (distance) C4'-P energy: -52.394 bonds (distance) P-C4' energy: -45.973 flat angles C4'-P-C4' energy: -54.321 flat angles P-C4'-P energy: -38.296 tors. eta vs tors. theta energy: -66.259 Dist. restrs. and SS energy: 2.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -865.996652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.996652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.671681 (E_RNA) where: Base-Base interactions energy: -616.994 where: short stacking energy: -260.886 Base-Backbone interact. energy: -0.720 local terms energy: -249.957999 where: bonds (distance) C4'-P energy: -46.139 bonds (distance) P-C4' energy: -47.019 flat angles C4'-P-C4' energy: -60.931 flat angles P-C4'-P energy: -32.160 tors. eta vs tors. theta energy: -63.709 Dist. restrs. and SS energy: 1.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -844.100542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.100542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.043183 (E_RNA) where: Base-Base interactions energy: -600.104 where: short stacking energy: -256.158 Base-Backbone interact. energy: -1.372 local terms energy: -243.567504 where: bonds (distance) C4'-P energy: -48.275 bonds (distance) P-C4' energy: -45.333 flat angles C4'-P-C4' energy: -46.630 flat angles P-C4'-P energy: -36.744 tors. eta vs tors. theta energy: -66.585 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -799.147241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.147241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.753605 (E_RNA) where: Base-Base interactions energy: -573.569 where: short stacking energy: -230.221 Base-Backbone interact. energy: 0.700 local terms energy: -227.884381 where: bonds (distance) C4'-P energy: -44.397 bonds (distance) P-C4' energy: -37.132 flat angles C4'-P-C4' energy: -52.561 flat angles P-C4'-P energy: -31.017 tors. eta vs tors. theta energy: -62.777 Dist. restrs. and SS energy: 1.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -771.122650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.122650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.814405 (E_RNA) where: Base-Base interactions energy: -549.446 where: short stacking energy: -231.591 Base-Backbone interact. energy: -1.643 local terms energy: -220.724924 where: bonds (distance) C4'-P energy: -37.837 bonds (distance) P-C4' energy: -42.446 flat angles C4'-P-C4' energy: -45.687 flat angles P-C4'-P energy: -30.891 tors. eta vs tors. theta energy: -63.864 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -755.117681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.117681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.015064 (E_RNA) where: Base-Base interactions energy: -537.079 where: short stacking energy: -218.427 Base-Backbone interact. energy: -0.588 local terms energy: -219.347960 where: bonds (distance) C4'-P energy: -38.916 bonds (distance) P-C4' energy: -38.280 flat angles C4'-P-C4' energy: -51.892 flat angles P-C4'-P energy: -34.637 tors. eta vs tors. theta energy: -55.624 Dist. restrs. and SS energy: 1.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -730.843069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.843069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.237137 (E_RNA) where: Base-Base interactions energy: -526.048 where: short stacking energy: -220.600 Base-Backbone interact. energy: -1.822 local terms energy: -203.367251 where: bonds (distance) C4'-P energy: -39.921 bonds (distance) P-C4' energy: -37.314 flat angles C4'-P-C4' energy: -46.201 flat angles P-C4'-P energy: -27.070 tors. eta vs tors. theta energy: -52.861 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -692.352715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.352715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.191219 (E_RNA) where: Base-Base interactions energy: -497.763 where: short stacking energy: -184.292 Base-Backbone interact. energy: -1.216 local terms energy: -195.211987 where: bonds (distance) C4'-P energy: -33.034 bonds (distance) P-C4' energy: -34.981 flat angles C4'-P-C4' energy: -47.436 flat angles P-C4'-P energy: -35.806 tors. eta vs tors. theta energy: -43.956 Dist. restrs. and SS energy: 1.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -676.530757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.530757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.681722 (E_RNA) where: Base-Base interactions energy: -492.645 where: short stacking energy: -193.919 Base-Backbone interact. energy: 1.474 local terms energy: -186.510244 where: bonds (distance) C4'-P energy: -37.287 bonds (distance) P-C4' energy: -34.586 flat angles C4'-P-C4' energy: -43.056 flat angles P-C4'-P energy: -29.604 tors. eta vs tors. theta energy: -41.977 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -894.524986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.524986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.996069 (E_RNA) where: Base-Base interactions energy: -635.499 where: short stacking energy: -262.339 Base-Backbone interact. energy: -0.928 local terms energy: -258.569157 where: bonds (distance) C4'-P energy: -52.331 bonds (distance) P-C4' energy: -50.489 flat angles C4'-P-C4' energy: -53.484 flat angles P-C4'-P energy: -37.040 tors. eta vs tors. theta energy: -65.225 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -880.800463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.800463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.110139 (E_RNA) where: Base-Base interactions energy: -632.746 where: short stacking energy: -262.667 Base-Backbone interact. energy: 1.408 local terms energy: -249.772154 where: bonds (distance) C4'-P energy: -47.626 bonds (distance) P-C4' energy: -45.305 flat angles C4'-P-C4' energy: -54.759 flat angles P-C4'-P energy: -32.451 tors. eta vs tors. theta energy: -69.631 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -842.822527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.822527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.246308 (E_RNA) where: Base-Base interactions energy: -584.400 where: short stacking energy: -244.758 Base-Backbone interact. energy: -0.779 local terms energy: -258.067329 where: bonds (distance) C4'-P energy: -39.455 bonds (distance) P-C4' energy: -55.808 flat angles C4'-P-C4' energy: -53.360 flat angles P-C4'-P energy: -45.200 tors. eta vs tors. theta energy: -64.245 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -821.084159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.084159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.896545 (E_RNA) where: Base-Base interactions energy: -580.222 where: short stacking energy: -239.488 Base-Backbone interact. energy: -1.007 local terms energy: -240.666970 where: bonds (distance) C4'-P energy: -46.863 bonds (distance) P-C4' energy: -42.178 flat angles C4'-P-C4' energy: -46.090 flat angles P-C4'-P energy: -42.679 tors. eta vs tors. theta energy: -62.857 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -802.349075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.349075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.499175 (E_RNA) where: Base-Base interactions energy: -563.258 where: short stacking energy: -228.202 Base-Backbone interact. energy: -2.067 local terms energy: -237.174838 where: bonds (distance) C4'-P energy: -44.059 bonds (distance) P-C4' energy: -43.706 flat angles C4'-P-C4' energy: -50.681 flat angles P-C4'-P energy: -35.489 tors. eta vs tors. theta energy: -63.240 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -754.078633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.078633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.664317 (E_RNA) where: Base-Base interactions energy: -532.258 where: short stacking energy: -219.217 Base-Backbone interact. energy: -1.370 local terms energy: -221.036376 where: bonds (distance) C4'-P energy: -41.155 bonds (distance) P-C4' energy: -37.949 flat angles C4'-P-C4' energy: -52.389 flat angles P-C4'-P energy: -30.719 tors. eta vs tors. theta energy: -58.825 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -771.227067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.227067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.745154 (E_RNA) where: Base-Base interactions energy: -563.417 where: short stacking energy: -225.666 Base-Backbone interact. energy: -0.605 local terms energy: -207.722798 where: bonds (distance) C4'-P energy: -32.555 bonds (distance) P-C4' energy: -43.738 flat angles C4'-P-C4' energy: -48.374 flat angles P-C4'-P energy: -26.025 tors. eta vs tors. theta energy: -57.030 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -742.395739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.395739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.068349 (E_RNA) where: Base-Base interactions energy: -549.812 where: short stacking energy: -211.515 Base-Backbone interact. energy: 0.063 local terms energy: -193.319862 where: bonds (distance) C4'-P energy: -41.069 bonds (distance) P-C4' energy: -38.321 flat angles C4'-P-C4' energy: -34.918 flat angles P-C4'-P energy: -26.735 tors. eta vs tors. theta energy: -52.277 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -705.244714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.244714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.551292 (E_RNA) where: Base-Base interactions energy: -515.669 where: short stacking energy: -199.396 Base-Backbone interact. energy: -0.766 local terms energy: -190.116002 where: bonds (distance) C4'-P energy: -41.202 bonds (distance) P-C4' energy: -36.409 flat angles C4'-P-C4' energy: -37.484 flat angles P-C4'-P energy: -27.965 tors. eta vs tors. theta energy: -47.057 Dist. restrs. and SS energy: 1.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -673.518220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.518220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.119807 (E_RNA) where: Base-Base interactions energy: -468.337 where: short stacking energy: -192.202 Base-Backbone interact. energy: -1.196 local terms energy: -204.587256 where: bonds (distance) C4'-P energy: -43.041 bonds (distance) P-C4' energy: -34.137 flat angles C4'-P-C4' energy: -46.389 flat angles P-C4'-P energy: -37.848 tors. eta vs tors. theta energy: -43.172 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -894.323483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.323483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.152059 (E_RNA) where: Base-Base interactions energy: -630.382 where: short stacking energy: -250.998 Base-Backbone interact. energy: -0.340 local terms energy: -264.430838 where: bonds (distance) C4'-P energy: -53.120 bonds (distance) P-C4' energy: -50.419 flat angles C4'-P-C4' energy: -55.268 flat angles P-C4'-P energy: -41.990 tors. eta vs tors. theta energy: -63.635 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -882.428074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.428074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.860220 (E_RNA) where: Base-Base interactions energy: -621.996 where: short stacking energy: -255.593 Base-Backbone interact. energy: -1.127 local terms energy: -260.737893 where: bonds (distance) C4'-P energy: -49.239 bonds (distance) P-C4' energy: -46.825 flat angles C4'-P-C4' energy: -57.295 flat angles P-C4'-P energy: -34.935 tors. eta vs tors. theta energy: -72.443 Dist. restrs. and SS energy: 1.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -845.401759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.401759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.701779 (E_RNA) where: Base-Base interactions energy: -593.934 where: short stacking energy: -242.193 Base-Backbone interact. energy: -1.157 local terms energy: -250.611597 where: bonds (distance) C4'-P energy: -49.852 bonds (distance) P-C4' energy: -41.880 flat angles C4'-P-C4' energy: -54.167 flat angles P-C4'-P energy: -37.880 tors. eta vs tors. theta energy: -66.833 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -809.904228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.904228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.967115 (E_RNA) where: Base-Base interactions energy: -577.502 where: short stacking energy: -233.730 Base-Backbone interact. energy: 1.562 local terms energy: -235.027362 where: bonds (distance) C4'-P energy: -44.096 bonds (distance) P-C4' energy: -45.667 flat angles C4'-P-C4' energy: -51.949 flat angles P-C4'-P energy: -32.748 tors. eta vs tors. theta energy: -60.567 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -797.385104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.385104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.590451 (E_RNA) where: Base-Base interactions energy: -566.360 where: short stacking energy: -234.281 Base-Backbone interact. energy: 0.183 local terms energy: -231.413965 where: bonds (distance) C4'-P energy: -38.821 bonds (distance) P-C4' energy: -43.255 flat angles C4'-P-C4' energy: -52.153 flat angles P-C4'-P energy: -34.799 tors. eta vs tors. theta energy: -62.386 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -759.936995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.936995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.850918 (E_RNA) where: Base-Base interactions energy: -539.990 where: short stacking energy: -212.686 Base-Backbone interact. energy: -1.896 local terms energy: -218.965482 where: bonds (distance) C4'-P energy: -47.337 bonds (distance) P-C4' energy: -38.844 flat angles C4'-P-C4' energy: -51.983 flat angles P-C4'-P energy: -33.896 tors. eta vs tors. theta energy: -46.905 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -753.165973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.165973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.013532 (E_RNA) where: Base-Base interactions energy: -530.289 where: short stacking energy: -207.314 Base-Backbone interact. energy: -1.495 local terms energy: -222.229206 where: bonds (distance) C4'-P energy: -41.721 bonds (distance) P-C4' energy: -42.675 flat angles C4'-P-C4' energy: -42.818 flat angles P-C4'-P energy: -39.142 tors. eta vs tors. theta energy: -55.872 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -708.468501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.468501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.972614 (E_RNA) where: Base-Base interactions energy: -510.651 where: short stacking energy: -211.812 Base-Backbone interact. energy: -1.055 local terms energy: -198.266538 where: bonds (distance) C4'-P energy: -37.018 bonds (distance) P-C4' energy: -34.605 flat angles C4'-P-C4' energy: -42.936 flat angles P-C4'-P energy: -29.622 tors. eta vs tors. theta energy: -54.086 Dist. restrs. and SS energy: 1.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -686.228113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.228113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.863812 (E_RNA) where: Base-Base interactions energy: -491.683 where: short stacking energy: -200.036 Base-Backbone interact. energy: 4.521 local terms energy: -199.701654 where: bonds (distance) C4'-P energy: -43.849 bonds (distance) P-C4' energy: -39.322 flat angles C4'-P-C4' energy: -48.381 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -44.802 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -716.231489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.231489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.684592 (E_RNA) where: Base-Base interactions energy: -513.245 where: short stacking energy: -199.780 Base-Backbone interact. energy: -1.202 local terms energy: -204.236893 where: bonds (distance) C4'-P energy: -38.175 bonds (distance) P-C4' energy: -41.525 flat angles C4'-P-C4' energy: -47.462 flat angles P-C4'-P energy: -30.349 tors. eta vs tors. theta energy: -46.726 Dist. restrs. and SS energy: 2.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -885.483535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.483535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.242849 (E_RNA) where: Base-Base interactions energy: -634.156 where: short stacking energy: -250.692 Base-Backbone interact. energy: 0.463 local terms energy: -252.549801 where: bonds (distance) C4'-P energy: -40.373 bonds (distance) P-C4' energy: -53.476 flat angles C4'-P-C4' energy: -55.862 flat angles P-C4'-P energy: -36.319 tors. eta vs tors. theta energy: -66.520 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -877.503489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.503489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.065534 (E_RNA) where: Base-Base interactions energy: -604.118 where: short stacking energy: -247.801 Base-Backbone interact. energy: 0.951 local terms energy: -274.898681 where: bonds (distance) C4'-P energy: -55.553 bonds (distance) P-C4' energy: -48.594 flat angles C4'-P-C4' energy: -56.778 flat angles P-C4'-P energy: -40.418 tors. eta vs tors. theta energy: -73.556 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -855.605786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.605786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.830877 (E_RNA) where: Base-Base interactions energy: -605.783 where: short stacking energy: -250.649 Base-Backbone interact. energy: -1.146 local terms energy: -249.901691 where: bonds (distance) C4'-P energy: -48.385 bonds (distance) P-C4' energy: -43.513 flat angles C4'-P-C4' energy: -49.954 flat angles P-C4'-P energy: -44.253 tors. eta vs tors. theta energy: -63.797 Dist. restrs. and SS energy: 1.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -825.242220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.242220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.485005 (E_RNA) where: Base-Base interactions energy: -595.508 where: short stacking energy: -244.325 Base-Backbone interact. energy: -1.892 local terms energy: -230.085293 where: bonds (distance) C4'-P energy: -34.311 bonds (distance) P-C4' energy: -44.468 flat angles C4'-P-C4' energy: -49.397 flat angles P-C4'-P energy: -37.372 tors. eta vs tors. theta energy: -64.536 Dist. restrs. and SS energy: 2.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -800.505174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.505174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.675287 (E_RNA) where: Base-Base interactions energy: -562.292 where: short stacking energy: -238.345 Base-Backbone interact. energy: -1.293 local terms energy: -237.090403 where: bonds (distance) C4'-P energy: -45.245 bonds (distance) P-C4' energy: -35.928 flat angles C4'-P-C4' energy: -51.748 flat angles P-C4'-P energy: -39.232 tors. eta vs tors. theta energy: -64.937 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -762.077714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.077714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.649750 (E_RNA) where: Base-Base interactions energy: -567.825 where: short stacking energy: -235.316 Base-Backbone interact. energy: -2.288 local terms energy: -192.537031 where: bonds (distance) C4'-P energy: -37.576 bonds (distance) P-C4' energy: -29.748 flat angles C4'-P-C4' energy: -43.988 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -55.615 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -729.463192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.463192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.432319 (E_RNA) where: Base-Base interactions energy: -521.241 where: short stacking energy: -205.707 Base-Backbone interact. energy: 1.739 local terms energy: -210.930098 where: bonds (distance) C4'-P energy: -36.067 bonds (distance) P-C4' energy: -37.972 flat angles C4'-P-C4' energy: -50.081 flat angles P-C4'-P energy: -37.930 tors. eta vs tors. theta energy: -48.879 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -733.024816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.024816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.191900 (E_RNA) where: Base-Base interactions energy: -520.241 where: short stacking energy: -218.071 Base-Backbone interact. energy: 1.866 local terms energy: -215.816247 where: bonds (distance) C4'-P energy: -44.758 bonds (distance) P-C4' energy: -40.067 flat angles C4'-P-C4' energy: -44.247 flat angles P-C4'-P energy: -29.995 tors. eta vs tors. theta energy: -56.749 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -703.003897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.003897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.479377 (E_RNA) where: Base-Base interactions energy: -508.238 where: short stacking energy: -213.941 Base-Backbone interact. energy: -0.118 local terms energy: -195.123544 where: bonds (distance) C4'-P energy: -35.389 bonds (distance) P-C4' energy: -40.129 flat angles C4'-P-C4' energy: -47.343 flat angles P-C4'-P energy: -18.165 tors. eta vs tors. theta energy: -54.098 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -693.746044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.746044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.481672 (E_RNA) where: Base-Base interactions energy: -488.475 where: short stacking energy: -211.912 Base-Backbone interact. energy: 3.066 local terms energy: -209.072531 where: bonds (distance) C4'-P energy: -38.575 bonds (distance) P-C4' energy: -45.339 flat angles C4'-P-C4' energy: -46.110 flat angles P-C4'-P energy: -28.285 tors. eta vs tors. theta energy: -50.764 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -889.035854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.035854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.195352 (E_RNA) where: Base-Base interactions energy: -621.884 where: short stacking energy: -264.118 Base-Backbone interact. energy: -0.877 local terms energy: -266.434374 where: bonds (distance) C4'-P energy: -49.926 bonds (distance) P-C4' energy: -45.714 flat angles C4'-P-C4' energy: -56.916 flat angles P-C4'-P energy: -40.138 tors. eta vs tors. theta energy: -73.739 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -893.292328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.292328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.385830 (E_RNA) where: Base-Base interactions energy: -631.421 where: short stacking energy: -248.963 Base-Backbone interact. energy: -0.732 local terms energy: -261.233092 where: bonds (distance) C4'-P energy: -50.366 bonds (distance) P-C4' energy: -57.367 flat angles C4'-P-C4' energy: -53.246 flat angles P-C4'-P energy: -33.562 tors. eta vs tors. theta energy: -66.692 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -837.856498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.856498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.836921 (E_RNA) where: Base-Base interactions energy: -596.603 where: short stacking energy: -253.105 Base-Backbone interact. energy: -0.855 local terms energy: -241.379127 where: bonds (distance) C4'-P energy: -43.947 bonds (distance) P-C4' energy: -46.162 flat angles C4'-P-C4' energy: -51.604 flat angles P-C4'-P energy: -34.559 tors. eta vs tors. theta energy: -65.107 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -828.446109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.446109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.844050 (E_RNA) where: Base-Base interactions energy: -589.970 where: short stacking energy: -264.882 Base-Backbone interact. energy: -0.911 local terms energy: -237.962656 where: bonds (distance) C4'-P energy: -45.043 bonds (distance) P-C4' energy: -44.657 flat angles C4'-P-C4' energy: -50.763 flat angles P-C4'-P energy: -31.005 tors. eta vs tors. theta energy: -66.495 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -804.000186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.000186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.705850 (E_RNA) where: Base-Base interactions energy: -576.015 where: short stacking energy: -226.726 Base-Backbone interact. energy: -0.383 local terms energy: -228.307621 where: bonds (distance) C4'-P energy: -44.979 bonds (distance) P-C4' energy: -44.550 flat angles C4'-P-C4' energy: -46.362 flat angles P-C4'-P energy: -33.722 tors. eta vs tors. theta energy: -58.694 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -781.361387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.361387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.990820 (E_RNA) where: Base-Base interactions energy: -553.286 where: short stacking energy: -226.261 Base-Backbone interact. energy: -2.043 local terms energy: -228.661736 where: bonds (distance) C4'-P energy: -46.710 bonds (distance) P-C4' energy: -33.996 flat angles C4'-P-C4' energy: -47.352 flat angles P-C4'-P energy: -35.741 tors. eta vs tors. theta energy: -64.863 Dist. restrs. and SS energy: 2.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -725.161782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.161782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.589720 (E_RNA) where: Base-Base interactions energy: -515.015 where: short stacking energy: -210.915 Base-Backbone interact. energy: 1.168 local terms energy: -211.742755 where: bonds (distance) C4'-P energy: -41.861 bonds (distance) P-C4' energy: -47.514 flat angles C4'-P-C4' energy: -47.300 flat angles P-C4'-P energy: -31.581 tors. eta vs tors. theta energy: -43.486 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -732.859587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.859587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.388102 (E_RNA) where: Base-Base interactions energy: -524.037 where: short stacking energy: -205.850 Base-Backbone interact. energy: 0.386 local terms energy: -209.736581 where: bonds (distance) C4'-P energy: -40.495 bonds (distance) P-C4' energy: -43.369 flat angles C4'-P-C4' energy: -44.682 flat angles P-C4'-P energy: -32.581 tors. eta vs tors. theta energy: -48.609 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -687.490585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.490585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.041592 (E_RNA) where: Base-Base interactions energy: -493.384 where: short stacking energy: -206.634 Base-Backbone interact. energy: 1.494 local terms energy: -196.150948 where: bonds (distance) C4'-P energy: -42.156 bonds (distance) P-C4' energy: -42.792 flat angles C4'-P-C4' energy: -43.812 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -43.019 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -721.937641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.937641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.707648 (E_RNA) where: Base-Base interactions energy: -509.612 where: short stacking energy: -205.848 Base-Backbone interact. energy: -1.302 local terms energy: -212.792841 where: bonds (distance) C4'-P energy: -38.171 bonds (distance) P-C4' energy: -42.753 flat angles C4'-P-C4' energy: -48.817 flat angles P-C4'-P energy: -31.898 tors. eta vs tors. theta energy: -51.154 Dist. restrs. and SS energy: 1.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -889.352585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.352585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.970445 (E_RNA) where: Base-Base interactions energy: -632.463 where: short stacking energy: -261.195 Base-Backbone interact. energy: -0.980 local terms energy: -256.527630 where: bonds (distance) C4'-P energy: -40.529 bonds (distance) P-C4' energy: -55.862 flat angles C4'-P-C4' energy: -53.944 flat angles P-C4'-P energy: -37.485 tors. eta vs tors. theta energy: -68.708 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -870.482568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.482568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.465652 (E_RNA) where: Base-Base interactions energy: -610.502 where: short stacking energy: -253.928 Base-Backbone interact. energy: -2.219 local terms energy: -258.745082 where: bonds (distance) C4'-P energy: -50.543 bonds (distance) P-C4' energy: -49.579 flat angles C4'-P-C4' energy: -53.650 flat angles P-C4'-P energy: -36.999 tors. eta vs tors. theta energy: -67.974 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -862.321455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.321455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.869401 (E_RNA) where: Base-Base interactions energy: -621.204 where: short stacking energy: -236.105 Base-Backbone interact. energy: 1.819 local terms energy: -243.484375 where: bonds (distance) C4'-P energy: -48.640 bonds (distance) P-C4' energy: -45.814 flat angles C4'-P-C4' energy: -52.650 flat angles P-C4'-P energy: -39.076 tors. eta vs tors. theta energy: -57.303 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -809.574046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.574046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.070169 (E_RNA) where: Base-Base interactions energy: -579.633 where: short stacking energy: -229.442 Base-Backbone interact. energy: 3.728 local terms energy: -235.165173 where: bonds (distance) C4'-P energy: -47.352 bonds (distance) P-C4' energy: -50.419 flat angles C4'-P-C4' energy: -46.547 flat angles P-C4'-P energy: -30.599 tors. eta vs tors. theta energy: -60.249 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -813.196550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.196550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.572336 (E_RNA) where: Base-Base interactions energy: -576.295 where: short stacking energy: -236.505 Base-Backbone interact. energy: -1.146 local terms energy: -237.131337 where: bonds (distance) C4'-P energy: -41.327 bonds (distance) P-C4' energy: -46.457 flat angles C4'-P-C4' energy: -44.875 flat angles P-C4'-P energy: -40.212 tors. eta vs tors. theta energy: -64.260 Dist. restrs. and SS energy: 1.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -760.360677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.360677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.783582 (E_RNA) where: Base-Base interactions energy: -541.902 where: short stacking energy: -207.476 Base-Backbone interact. energy: -0.738 local terms energy: -220.144135 where: bonds (distance) C4'-P energy: -42.615 bonds (distance) P-C4' energy: -36.657 flat angles C4'-P-C4' energy: -55.611 flat angles P-C4'-P energy: -31.078 tors. eta vs tors. theta energy: -54.184 Dist. restrs. and SS energy: 2.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -731.476245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.476245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.138230 (E_RNA) where: Base-Base interactions energy: -511.574 where: short stacking energy: -213.991 Base-Backbone interact. energy: 0.369 local terms energy: -220.934000 where: bonds (distance) C4'-P energy: -49.851 bonds (distance) P-C4' energy: -38.654 flat angles C4'-P-C4' energy: -49.150 flat angles P-C4'-P energy: -34.357 tors. eta vs tors. theta energy: -48.923 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -745.392935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.392935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.898767 (E_RNA) where: Base-Base interactions energy: -534.845 where: short stacking energy: -216.155 Base-Backbone interact. energy: -1.625 local terms energy: -209.429225 where: bonds (distance) C4'-P energy: -44.942 bonds (distance) P-C4' energy: -42.629 flat angles C4'-P-C4' energy: -43.220 flat angles P-C4'-P energy: -29.874 tors. eta vs tors. theta energy: -48.764 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -679.139456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.139456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.783014 (E_RNA) where: Base-Base interactions energy: -475.077 where: short stacking energy: -191.335 Base-Backbone interact. energy: -0.339 local terms energy: -204.366468 where: bonds (distance) C4'-P energy: -38.595 bonds (distance) P-C4' energy: -49.828 flat angles C4'-P-C4' energy: -50.512 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -42.400 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -666.919770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.919770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.682581 (E_RNA) where: Base-Base interactions energy: -485.953 where: short stacking energy: -211.581 Base-Backbone interact. energy: 2.638 local terms energy: -184.368037 where: bonds (distance) C4'-P energy: -37.675 bonds (distance) P-C4' energy: -36.638 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -29.327 tors. eta vs tors. theta energy: -49.226 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -891.305727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.305727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.464667 (E_RNA) where: Base-Base interactions energy: -634.548 where: short stacking energy: -266.393 Base-Backbone interact. energy: -0.540 local terms energy: -256.376595 where: bonds (distance) C4'-P energy: -42.210 bonds (distance) P-C4' energy: -43.114 flat angles C4'-P-C4' energy: -52.391 flat angles P-C4'-P energy: -44.378 tors. eta vs tors. theta energy: -74.283 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -851.589140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.589140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.616486 (E_RNA) where: Base-Base interactions energy: -601.485 where: short stacking energy: -252.980 Base-Backbone interact. energy: -0.367 local terms energy: -250.765025 where: bonds (distance) C4'-P energy: -40.335 bonds (distance) P-C4' energy: -57.800 flat angles C4'-P-C4' energy: -59.148 flat angles P-C4'-P energy: -32.803 tors. eta vs tors. theta energy: -60.679 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -848.063803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.063803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.194308 (E_RNA) where: Base-Base interactions energy: -610.604 where: short stacking energy: -239.249 Base-Backbone interact. energy: -1.855 local terms energy: -235.735180 where: bonds (distance) C4'-P energy: -42.962 bonds (distance) P-C4' energy: -47.354 flat angles C4'-P-C4' energy: -56.758 flat angles P-C4'-P energy: -28.837 tors. eta vs tors. theta energy: -59.824 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -840.293277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.293277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.080594 (E_RNA) where: Base-Base interactions energy: -606.319 where: short stacking energy: -241.455 Base-Backbone interact. energy: -0.571 local terms energy: -234.191148 where: bonds (distance) C4'-P energy: -49.324 bonds (distance) P-C4' energy: -41.980 flat angles C4'-P-C4' energy: -54.110 flat angles P-C4'-P energy: -31.891 tors. eta vs tors. theta energy: -56.885 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -801.809330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.809330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.277612 (E_RNA) where: Base-Base interactions energy: -565.936 where: short stacking energy: -236.318 Base-Backbone interact. energy: -0.633 local terms energy: -235.708689 where: bonds (distance) C4'-P energy: -40.619 bonds (distance) P-C4' energy: -52.342 flat angles C4'-P-C4' energy: -53.212 flat angles P-C4'-P energy: -30.721 tors. eta vs tors. theta energy: -58.814 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -756.290227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.290227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.541676 (E_RNA) where: Base-Base interactions energy: -544.085 where: short stacking energy: -228.967 Base-Backbone interact. energy: -1.048 local terms energy: -212.408427 where: bonds (distance) C4'-P energy: -40.545 bonds (distance) P-C4' energy: -54.153 flat angles C4'-P-C4' energy: -45.104 flat angles P-C4'-P energy: -17.030 tors. eta vs tors. theta energy: -55.577 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -763.271334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.271334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.840053 (E_RNA) where: Base-Base interactions energy: -542.693 where: short stacking energy: -221.237 Base-Backbone interact. energy: -0.523 local terms energy: -221.624405 where: bonds (distance) C4'-P energy: -43.061 bonds (distance) P-C4' energy: -43.464 flat angles C4'-P-C4' energy: -45.495 flat angles P-C4'-P energy: -30.006 tors. eta vs tors. theta energy: -59.598 Dist. restrs. and SS energy: 1.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -726.708887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.708887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.185590 (E_RNA) where: Base-Base interactions energy: -515.269 where: short stacking energy: -224.619 Base-Backbone interact. energy: -1.697 local terms energy: -210.219697 where: bonds (distance) C4'-P energy: -35.460 bonds (distance) P-C4' energy: -42.138 flat angles C4'-P-C4' energy: -42.576 flat angles P-C4'-P energy: -32.833 tors. eta vs tors. theta energy: -57.213 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -697.093833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.093833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.957804 (E_RNA) where: Base-Base interactions energy: -496.441 where: short stacking energy: -201.173 Base-Backbone interact. energy: -0.504 local terms energy: -201.012426 where: bonds (distance) C4'-P energy: -37.668 bonds (distance) P-C4' energy: -44.113 flat angles C4'-P-C4' energy: -43.114 flat angles P-C4'-P energy: -29.862 tors. eta vs tors. theta energy: -46.256 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -682.776368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.776368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.921117 (E_RNA) where: Base-Base interactions energy: -490.702 where: short stacking energy: -191.440 Base-Backbone interact. energy: -0.843 local terms energy: -192.375839 where: bonds (distance) C4'-P energy: -40.748 bonds (distance) P-C4' energy: -40.269 flat angles C4'-P-C4' energy: -43.277 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -45.732 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -892.206344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.206344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.188389 (E_RNA) where: Base-Base interactions energy: -626.907 where: short stacking energy: -260.071 Base-Backbone interact. energy: -2.252 local terms energy: -264.029152 where: bonds (distance) C4'-P energy: -45.486 bonds (distance) P-C4' energy: -49.926 flat angles C4'-P-C4' energy: -58.360 flat angles P-C4'-P energy: -37.886 tors. eta vs tors. theta energy: -72.372 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -881.557295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.557295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.107381 (E_RNA) where: Base-Base interactions energy: -648.034 where: short stacking energy: -239.451 Base-Backbone interact. energy: -2.708 local terms energy: -231.364596 where: bonds (distance) C4'-P energy: -48.224 bonds (distance) P-C4' energy: -38.463 flat angles C4'-P-C4' energy: -52.840 flat angles P-C4'-P energy: -33.739 tors. eta vs tors. theta energy: -58.098 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -829.999757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.999757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.519935 (E_RNA) where: Base-Base interactions energy: -588.345 where: short stacking energy: -244.208 Base-Backbone interact. energy: 1.187 local terms energy: -243.361293 where: bonds (distance) C4'-P energy: -41.969 bonds (distance) P-C4' energy: -52.902 flat angles C4'-P-C4' energy: -50.189 flat angles P-C4'-P energy: -38.929 tors. eta vs tors. theta energy: -59.372 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -811.714834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.714834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.234868 (E_RNA) where: Base-Base interactions energy: -581.014 where: short stacking energy: -227.885 Base-Backbone interact. energy: -1.338 local terms energy: -229.882479 where: bonds (distance) C4'-P energy: -41.913 bonds (distance) P-C4' energy: -52.461 flat angles C4'-P-C4' energy: -43.848 flat angles P-C4'-P energy: -28.891 tors. eta vs tors. theta energy: -62.770 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -802.074129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.074129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.582476 (E_RNA) where: Base-Base interactions energy: -575.333 where: short stacking energy: -243.712 Base-Backbone interact. energy: -2.734 local terms energy: -224.515498 where: bonds (distance) C4'-P energy: -40.610 bonds (distance) P-C4' energy: -35.621 flat angles C4'-P-C4' energy: -49.920 flat angles P-C4'-P energy: -30.957 tors. eta vs tors. theta energy: -67.407 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -768.980472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.980472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.058835 (E_RNA) where: Base-Base interactions energy: -537.764 where: short stacking energy: -231.888 Base-Backbone interact. energy: -1.043 local terms energy: -231.251559 where: bonds (distance) C4'-P energy: -42.822 bonds (distance) P-C4' energy: -45.477 flat angles C4'-P-C4' energy: -53.427 flat angles P-C4'-P energy: -31.466 tors. eta vs tors. theta energy: -58.059 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -740.777595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.777595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.144992 (E_RNA) where: Base-Base interactions energy: -533.952 where: short stacking energy: -223.288 Base-Backbone interact. energy: -0.323 local terms energy: -206.870640 where: bonds (distance) C4'-P energy: -33.497 bonds (distance) P-C4' energy: -45.815 flat angles C4'-P-C4' energy: -40.214 flat angles P-C4'-P energy: -29.398 tors. eta vs tors. theta energy: -57.947 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -741.952333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.952333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.418283 (E_RNA) where: Base-Base interactions energy: -532.138 where: short stacking energy: -228.043 Base-Backbone interact. energy: -0.329 local terms energy: -209.951561 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -43.810 flat angles C4'-P-C4' energy: -48.044 flat angles P-C4'-P energy: -29.813 tors. eta vs tors. theta energy: -60.878 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -711.668997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.668997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.201317 (E_RNA) where: Base-Base interactions energy: -508.267 where: short stacking energy: -207.749 Base-Backbone interact. energy: 0.230 local terms energy: -204.163828 where: bonds (distance) C4'-P energy: -41.354 bonds (distance) P-C4' energy: -39.351 flat angles C4'-P-C4' energy: -45.876 flat angles P-C4'-P energy: -29.081 tors. eta vs tors. theta energy: -48.502 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -666.316387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.316387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.653941 (E_RNA) where: Base-Base interactions energy: -462.980 where: short stacking energy: -183.480 Base-Backbone interact. energy: -2.831 local terms energy: -200.843165 where: bonds (distance) C4'-P energy: -33.036 bonds (distance) P-C4' energy: -45.139 flat angles C4'-P-C4' energy: -44.094 flat angles P-C4'-P energy: -33.379 tors. eta vs tors. theta energy: -45.196 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -908.078806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.078806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.997072 (E_RNA) where: Base-Base interactions energy: -674.633 where: short stacking energy: -251.507 Base-Backbone interact. energy: -0.756 local terms energy: -233.607432 where: bonds (distance) C4'-P energy: -45.389 bonds (distance) P-C4' energy: -43.215 flat angles C4'-P-C4' energy: -54.685 flat angles P-C4'-P energy: -33.110 tors. eta vs tors. theta energy: -57.209 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -872.706936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.706936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.386094 (E_RNA) where: Base-Base interactions energy: -627.417 where: short stacking energy: -254.007 Base-Backbone interact. energy: -2.529 local terms energy: -243.440370 where: bonds (distance) C4'-P energy: -44.668 bonds (distance) P-C4' energy: -42.543 flat angles C4'-P-C4' energy: -53.746 flat angles P-C4'-P energy: -37.450 tors. eta vs tors. theta energy: -65.034 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -848.966275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.966275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.862443 (E_RNA) where: Base-Base interactions energy: -614.530 where: short stacking energy: -251.036 Base-Backbone interact. energy: -0.656 local terms energy: -234.676361 where: bonds (distance) C4'-P energy: -37.988 bonds (distance) P-C4' energy: -49.680 flat angles C4'-P-C4' energy: -49.094 flat angles P-C4'-P energy: -35.717 tors. eta vs tors. theta energy: -62.197 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -818.184170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.184170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.482508 (E_RNA) where: Base-Base interactions energy: -583.747 where: short stacking energy: -234.289 Base-Backbone interact. energy: -0.515 local terms energy: -235.220594 where: bonds (distance) C4'-P energy: -41.006 bonds (distance) P-C4' energy: -44.659 flat angles C4'-P-C4' energy: -49.194 flat angles P-C4'-P energy: -33.286 tors. eta vs tors. theta energy: -67.076 Dist. restrs. and SS energy: 1.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -805.410877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.410877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.057068 (E_RNA) where: Base-Base interactions energy: -576.129 where: short stacking energy: -227.869 Base-Backbone interact. energy: -2.481 local terms energy: -227.447054 where: bonds (distance) C4'-P energy: -50.645 bonds (distance) P-C4' energy: -36.592 flat angles C4'-P-C4' energy: -45.637 flat angles P-C4'-P energy: -35.438 tors. eta vs tors. theta energy: -59.135 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -774.549792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.549792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.288811 (E_RNA) where: Base-Base interactions energy: -552.578 where: short stacking energy: -228.102 Base-Backbone interact. energy: -1.466 local terms energy: -222.244167 where: bonds (distance) C4'-P energy: -36.038 bonds (distance) P-C4' energy: -44.544 flat angles C4'-P-C4' energy: -51.813 flat angles P-C4'-P energy: -28.806 tors. eta vs tors. theta energy: -61.043 Dist. restrs. and SS energy: 1.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -739.455975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.455975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.208171 (E_RNA) where: Base-Base interactions energy: -514.042 where: short stacking energy: -201.305 Base-Backbone interact. energy: 0.690 local terms energy: -226.856572 where: bonds (distance) C4'-P energy: -53.843 bonds (distance) P-C4' energy: -43.968 flat angles C4'-P-C4' energy: -48.941 flat angles P-C4'-P energy: -27.254 tors. eta vs tors. theta energy: -52.851 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -750.807976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.807976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.371640 (E_RNA) where: Base-Base interactions energy: -541.122 where: short stacking energy: -216.961 Base-Backbone interact. energy: 2.055 local terms energy: -212.305522 where: bonds (distance) C4'-P energy: -43.497 bonds (distance) P-C4' energy: -32.898 flat angles C4'-P-C4' energy: -46.453 flat angles P-C4'-P energy: -30.216 tors. eta vs tors. theta energy: -59.242 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -694.629855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.629855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.875446 (E_RNA) where: Base-Base interactions energy: -496.557 where: short stacking energy: -193.392 Base-Backbone interact. energy: -0.672 local terms energy: -199.647323 where: bonds (distance) C4'-P energy: -37.239 bonds (distance) P-C4' energy: -49.841 flat angles C4'-P-C4' energy: -43.030 flat angles P-C4'-P energy: -24.654 tors. eta vs tors. theta energy: -44.884 Dist. restrs. and SS energy: 2.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -678.877153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.877153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.960775 (E_RNA) where: Base-Base interactions energy: -478.795 where: short stacking energy: -195.244 Base-Backbone interact. energy: 0.477 local terms energy: -202.641797 where: bonds (distance) C4'-P energy: -43.188 bonds (distance) P-C4' energy: -52.045 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -28.653 tors. eta vs tors. theta energy: -47.580 Dist. restrs. and SS energy: 2.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -910.393766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.393766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.572882 (E_RNA) where: Base-Base interactions energy: -672.776 where: short stacking energy: -256.374 Base-Backbone interact. energy: 0.576 local terms energy: -238.372665 where: bonds (distance) C4'-P energy: -31.326 bonds (distance) P-C4' energy: -51.666 flat angles C4'-P-C4' energy: -58.023 flat angles P-C4'-P energy: -37.840 tors. eta vs tors. theta energy: -59.518 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -876.954783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.954783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.601477 (E_RNA) where: Base-Base interactions energy: -617.239 where: short stacking energy: -248.145 Base-Backbone interact. energy: -1.647 local terms energy: -259.715772 where: bonds (distance) C4'-P energy: -42.229 bonds (distance) P-C4' energy: -56.005 flat angles C4'-P-C4' energy: -51.505 flat angles P-C4'-P energy: -37.309 tors. eta vs tors. theta energy: -72.668 Dist. restrs. and SS energy: 1.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -830.007357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.007357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.649476 (E_RNA) where: Base-Base interactions energy: -593.937 where: short stacking energy: -248.326 Base-Backbone interact. energy: -0.801 local terms energy: -236.911749 where: bonds (distance) C4'-P energy: -40.372 bonds (distance) P-C4' energy: -49.762 flat angles C4'-P-C4' energy: -45.694 flat angles P-C4'-P energy: -37.599 tors. eta vs tors. theta energy: -63.485 Dist. restrs. and SS energy: 1.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -812.974311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.974311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.907781 (E_RNA) where: Base-Base interactions energy: -581.964 where: short stacking energy: -249.823 Base-Backbone interact. energy: -1.864 local terms energy: -230.080704 where: bonds (distance) C4'-P energy: -41.019 bonds (distance) P-C4' energy: -42.260 flat angles C4'-P-C4' energy: -51.837 flat angles P-C4'-P energy: -29.160 tors. eta vs tors. theta energy: -65.805 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -793.779182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.779182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.430313 (E_RNA) where: Base-Base interactions energy: -578.407 where: short stacking energy: -225.006 Base-Backbone interact. energy: -1.594 local terms energy: -214.428870 where: bonds (distance) C4'-P energy: -42.332 bonds (distance) P-C4' energy: -40.390 flat angles C4'-P-C4' energy: -44.507 flat angles P-C4'-P energy: -31.141 tors. eta vs tors. theta energy: -56.059 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -768.954277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.954277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.241673 (E_RNA) where: Base-Base interactions energy: -542.683 where: short stacking energy: -218.453 Base-Backbone interact. energy: -1.428 local terms energy: -226.130810 where: bonds (distance) C4'-P energy: -42.376 bonds (distance) P-C4' energy: -45.901 flat angles C4'-P-C4' energy: -49.042 flat angles P-C4'-P energy: -26.883 tors. eta vs tors. theta energy: -61.928 Dist. restrs. and SS energy: 1.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -768.771598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.771598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.425682 (E_RNA) where: Base-Base interactions energy: -552.463 where: short stacking energy: -222.581 Base-Backbone interact. energy: -1.383 local terms energy: -215.580052 where: bonds (distance) C4'-P energy: -40.118 bonds (distance) P-C4' energy: -38.455 flat angles C4'-P-C4' energy: -47.359 flat angles P-C4'-P energy: -31.666 tors. eta vs tors. theta energy: -57.981 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -727.012675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.012675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.781247 (E_RNA) where: Base-Base interactions energy: -526.922 where: short stacking energy: -210.644 Base-Backbone interact. energy: -0.686 local terms energy: -200.173218 where: bonds (distance) C4'-P energy: -36.019 bonds (distance) P-C4' energy: -40.370 flat angles C4'-P-C4' energy: -47.488 flat angles P-C4'-P energy: -26.296 tors. eta vs tors. theta energy: -50.001 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -728.280247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.280247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.436237 (E_RNA) where: Base-Base interactions energy: -519.999 where: short stacking energy: -206.914 Base-Backbone interact. energy: -1.295 local terms energy: -207.142718 where: bonds (distance) C4'-P energy: -36.193 bonds (distance) P-C4' energy: -51.600 flat angles C4'-P-C4' energy: -48.103 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -49.819 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -698.083452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.083452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.838383 (E_RNA) where: Base-Base interactions energy: -503.087 where: short stacking energy: -193.306 Base-Backbone interact. energy: 0.648 local terms energy: -196.399324 where: bonds (distance) C4'-P energy: -43.800 bonds (distance) P-C4' energy: -37.078 flat angles C4'-P-C4' energy: -44.026 flat angles P-C4'-P energy: -33.263 tors. eta vs tors. theta energy: -38.232 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -892.315490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.315490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.458391 (E_RNA) where: Base-Base interactions energy: -624.742 where: short stacking energy: -263.789 Base-Backbone interact. energy: -1.954 local terms energy: -266.761940 where: bonds (distance) C4'-P energy: -47.085 bonds (distance) P-C4' energy: -49.108 flat angles C4'-P-C4' energy: -51.074 flat angles P-C4'-P energy: -44.561 tors. eta vs tors. theta energy: -74.934 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -888.101081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.101081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.424818 (E_RNA) where: Base-Base interactions energy: -645.485 where: short stacking energy: -250.404 Base-Backbone interact. energy: -0.840 local terms energy: -242.100028 where: bonds (distance) C4'-P energy: -43.908 bonds (distance) P-C4' energy: -50.184 flat angles C4'-P-C4' energy: -48.318 flat angles P-C4'-P energy: -34.485 tors. eta vs tors. theta energy: -65.205 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -847.897398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.897398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.464251 (E_RNA) where: Base-Base interactions energy: -616.036 where: short stacking energy: -248.729 Base-Backbone interact. energy: -0.569 local terms energy: -231.859566 where: bonds (distance) C4'-P energy: -42.912 bonds (distance) P-C4' energy: -51.378 flat angles C4'-P-C4' energy: -41.204 flat angles P-C4'-P energy: -38.056 tors. eta vs tors. theta energy: -58.310 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -820.036576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.036576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.012063 (E_RNA) where: Base-Base interactions energy: -580.844 where: short stacking energy: -232.054 Base-Backbone interact. energy: -0.506 local terms energy: -239.661849 where: bonds (distance) C4'-P energy: -44.210 bonds (distance) P-C4' energy: -47.268 flat angles C4'-P-C4' energy: -54.709 flat angles P-C4'-P energy: -32.524 tors. eta vs tors. theta energy: -60.950 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -821.292893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.292893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.311670 (E_RNA) where: Base-Base interactions energy: -590.491 where: short stacking energy: -245.845 Base-Backbone interact. energy: -0.080 local terms energy: -231.741027 where: bonds (distance) C4'-P energy: -45.320 bonds (distance) P-C4' energy: -42.005 flat angles C4'-P-C4' energy: -46.298 flat angles P-C4'-P energy: -36.292 tors. eta vs tors. theta energy: -61.827 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -758.047876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.047876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.450283 (E_RNA) where: Base-Base interactions energy: -543.165 where: short stacking energy: -229.838 Base-Backbone interact. energy: -0.645 local terms energy: -215.640252 where: bonds (distance) C4'-P energy: -41.692 bonds (distance) P-C4' energy: -37.976 flat angles C4'-P-C4' energy: -44.043 flat angles P-C4'-P energy: -31.132 tors. eta vs tors. theta energy: -60.797 Dist. restrs. and SS energy: 1.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -779.658936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.658936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.320581 (E_RNA) where: Base-Base interactions energy: -557.164 where: short stacking energy: -216.074 Base-Backbone interact. energy: -2.494 local terms energy: -220.663330 where: bonds (distance) C4'-P energy: -35.776 bonds (distance) P-C4' energy: -45.521 flat angles C4'-P-C4' energy: -50.700 flat angles P-C4'-P energy: -30.211 tors. eta vs tors. theta energy: -58.455 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -752.827538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.827538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.296800 (E_RNA) where: Base-Base interactions energy: -533.188 where: short stacking energy: -213.381 Base-Backbone interact. energy: -0.685 local terms energy: -219.423713 where: bonds (distance) C4'-P energy: -43.849 bonds (distance) P-C4' energy: -32.096 flat angles C4'-P-C4' energy: -53.089 flat angles P-C4'-P energy: -38.704 tors. eta vs tors. theta energy: -51.685 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -693.523163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.523163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.253168 (E_RNA) where: Base-Base interactions energy: -500.953 where: short stacking energy: -224.897 Base-Backbone interact. energy: 1.068 local terms energy: -194.368843 where: bonds (distance) C4'-P energy: -40.562 bonds (distance) P-C4' energy: -33.259 flat angles C4'-P-C4' energy: -36.316 flat angles P-C4'-P energy: -28.266 tors. eta vs tors. theta energy: -55.966 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -674.564454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.564454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.053894 (E_RNA) where: Base-Base interactions energy: -493.177 where: short stacking energy: -192.915 Base-Backbone interact. energy: 0.290 local terms energy: -182.166887 where: bonds (distance) C4'-P energy: -38.501 bonds (distance) P-C4' energy: -34.228 flat angles C4'-P-C4' energy: -43.722 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -41.076 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -885.506299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.506299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.269800 (E_RNA) where: Base-Base interactions energy: -629.576 where: short stacking energy: -261.729 Base-Backbone interact. energy: 0.048 local terms energy: -256.741955 where: bonds (distance) C4'-P energy: -52.076 bonds (distance) P-C4' energy: -39.774 flat angles C4'-P-C4' energy: -57.150 flat angles P-C4'-P energy: -39.697 tors. eta vs tors. theta energy: -68.045 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -890.702455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.702455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.168095 (E_RNA) where: Base-Base interactions energy: -636.497 where: short stacking energy: -252.375 Base-Backbone interact. energy: -1.777 local terms energy: -252.893740 where: bonds (distance) C4'-P energy: -51.242 bonds (distance) P-C4' energy: -42.501 flat angles C4'-P-C4' energy: -55.018 flat angles P-C4'-P energy: -42.025 tors. eta vs tors. theta energy: -62.108 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -853.444727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.444727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.085842 (E_RNA) where: Base-Base interactions energy: -595.860 where: short stacking energy: -244.730 Base-Backbone interact. energy: -1.107 local terms energy: -258.118915 where: bonds (distance) C4'-P energy: -51.748 bonds (distance) P-C4' energy: -46.586 flat angles C4'-P-C4' energy: -52.093 flat angles P-C4'-P energy: -40.683 tors. eta vs tors. theta energy: -67.008 Dist. restrs. and SS energy: 1.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -821.264888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.264888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.948621 (E_RNA) where: Base-Base interactions energy: -585.903 where: short stacking energy: -245.108 Base-Backbone interact. energy: -0.861 local terms energy: -235.184755 where: bonds (distance) C4'-P energy: -36.339 bonds (distance) P-C4' energy: -45.519 flat angles C4'-P-C4' energy: -52.085 flat angles P-C4'-P energy: -36.178 tors. eta vs tors. theta energy: -65.064 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -794.584436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.584436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.154476 (E_RNA) where: Base-Base interactions energy: -575.835 where: short stacking energy: -233.418 Base-Backbone interact. energy: 3.062 local terms energy: -222.381658 where: bonds (distance) C4'-P energy: -36.299 bonds (distance) P-C4' energy: -53.822 flat angles C4'-P-C4' energy: -46.872 flat angles P-C4'-P energy: -29.653 tors. eta vs tors. theta energy: -55.736 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -764.923097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.923097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.377151 (E_RNA) where: Base-Base interactions energy: -543.359 where: short stacking energy: -232.232 Base-Backbone interact. energy: -0.620 local terms energy: -222.398704 where: bonds (distance) C4'-P energy: -38.777 bonds (distance) P-C4' energy: -44.808 flat angles C4'-P-C4' energy: -51.072 flat angles P-C4'-P energy: -26.639 tors. eta vs tors. theta energy: -61.103 Dist. restrs. and SS energy: 1.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -735.406618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.406618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.721705 (E_RNA) where: Base-Base interactions energy: -538.897 where: short stacking energy: -215.994 Base-Backbone interact. energy: 1.030 local terms energy: -199.854118 where: bonds (distance) C4'-P energy: -46.664 bonds (distance) P-C4' energy: -31.326 flat angles C4'-P-C4' energy: -40.685 flat angles P-C4'-P energy: -29.356 tors. eta vs tors. theta energy: -51.823 Dist. restrs. and SS energy: 2.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -737.854792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.854792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.273151 (E_RNA) where: Base-Base interactions energy: -533.328 where: short stacking energy: -224.843 Base-Backbone interact. energy: -0.117 local terms energy: -204.827802 where: bonds (distance) C4'-P energy: -51.066 bonds (distance) P-C4' energy: -31.828 flat angles C4'-P-C4' energy: -41.320 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -57.622 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -699.289677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.289677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.068833 (E_RNA) where: Base-Base interactions energy: -504.799 where: short stacking energy: -193.787 Base-Backbone interact. energy: 0.307 local terms energy: -196.577512 where: bonds (distance) C4'-P energy: -47.431 bonds (distance) P-C4' energy: -33.666 flat angles C4'-P-C4' energy: -48.186 flat angles P-C4'-P energy: -30.775 tors. eta vs tors. theta energy: -36.519 Dist. restrs. and SS energy: 1.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -693.358726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.358726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.142335 (E_RNA) where: Base-Base interactions energy: -507.020 where: short stacking energy: -197.572 Base-Backbone interact. energy: -0.886 local terms energy: -186.235472 where: bonds (distance) C4'-P energy: -30.844 bonds (distance) P-C4' energy: -40.384 flat angles C4'-P-C4' energy: -44.160 flat angles P-C4'-P energy: -19.694 tors. eta vs tors. theta energy: -51.155 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -896.536519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.536519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.772703 (E_RNA) where: Base-Base interactions energy: -648.476 where: short stacking energy: -257.429 Base-Backbone interact. energy: -0.769 local terms energy: -247.527585 where: bonds (distance) C4'-P energy: -41.614 bonds (distance) P-C4' energy: -46.845 flat angles C4'-P-C4' energy: -55.926 flat angles P-C4'-P energy: -39.044 tors. eta vs tors. theta energy: -64.100 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -910.519057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.519057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.995640 (E_RNA) where: Base-Base interactions energy: -645.428 where: short stacking energy: -264.583 Base-Backbone interact. energy: -0.926 local terms energy: -264.642053 where: bonds (distance) C4'-P energy: -45.046 bonds (distance) P-C4' energy: -56.442 flat angles C4'-P-C4' energy: -58.879 flat angles P-C4'-P energy: -38.880 tors. eta vs tors. theta energy: -65.397 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -860.722196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.722196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.380439 (E_RNA) where: Base-Base interactions energy: -612.318 where: short stacking energy: -251.138 Base-Backbone interact. energy: -3.171 local terms energy: -245.891042 where: bonds (distance) C4'-P energy: -49.124 bonds (distance) P-C4' energy: -41.580 flat angles C4'-P-C4' energy: -53.389 flat angles P-C4'-P energy: -37.655 tors. eta vs tors. theta energy: -64.143 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -853.167217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.167217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.336225 (E_RNA) where: Base-Base interactions energy: -611.166 where: short stacking energy: -253.919 Base-Backbone interact. energy: -1.324 local terms energy: -240.845827 where: bonds (distance) C4'-P energy: -43.945 bonds (distance) P-C4' energy: -47.103 flat angles C4'-P-C4' energy: -52.408 flat angles P-C4'-P energy: -29.074 tors. eta vs tors. theta energy: -68.315 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -802.882033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.882033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.350202 (E_RNA) where: Base-Base interactions energy: -562.797 where: short stacking energy: -228.753 Base-Backbone interact. energy: -2.508 local terms energy: -238.044705 where: bonds (distance) C4'-P energy: -39.902 bonds (distance) P-C4' energy: -46.377 flat angles C4'-P-C4' energy: -56.664 flat angles P-C4'-P energy: -33.698 tors. eta vs tors. theta energy: -61.402 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -755.491122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.491122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.575619 (E_RNA) where: Base-Base interactions energy: -537.656 where: short stacking energy: -221.093 Base-Backbone interact. energy: -2.362 local terms energy: -215.557760 where: bonds (distance) C4'-P energy: -37.002 bonds (distance) P-C4' energy: -45.359 flat angles C4'-P-C4' energy: -40.035 flat angles P-C4'-P energy: -34.066 tors. eta vs tors. theta energy: -59.097 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -750.760956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.760956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.896133 (E_RNA) where: Base-Base interactions energy: -543.902 where: short stacking energy: -210.034 Base-Backbone interact. energy: 2.097 local terms energy: -210.090892 where: bonds (distance) C4'-P energy: -37.265 bonds (distance) P-C4' energy: -44.309 flat angles C4'-P-C4' energy: -43.469 flat angles P-C4'-P energy: -30.289 tors. eta vs tors. theta energy: -54.760 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -724.855472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.855472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.715260 (E_RNA) where: Base-Base interactions energy: -532.886 where: short stacking energy: -211.988 Base-Backbone interact. energy: -1.225 local terms energy: -191.604847 where: bonds (distance) C4'-P energy: -34.628 bonds (distance) P-C4' energy: -39.521 flat angles C4'-P-C4' energy: -45.148 flat angles P-C4'-P energy: -27.923 tors. eta vs tors. theta energy: -44.385 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -726.947695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.947695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.409874 (E_RNA) where: Base-Base interactions energy: -527.629 where: short stacking energy: -202.099 Base-Backbone interact. energy: -0.225 local terms energy: -199.556264 where: bonds (distance) C4'-P energy: -39.495 bonds (distance) P-C4' energy: -43.443 flat angles C4'-P-C4' energy: -40.177 flat angles P-C4'-P energy: -31.930 tors. eta vs tors. theta energy: -44.512 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -677.640394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.640394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.333715 (E_RNA) where: Base-Base interactions energy: -486.031 where: short stacking energy: -194.021 Base-Backbone interact. energy: -0.218 local terms energy: -192.084840 where: bonds (distance) C4'-P energy: -45.171 bonds (distance) P-C4' energy: -35.913 flat angles C4'-P-C4' energy: -39.811 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -46.648 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -881.370994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.370994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.775983 (E_RNA) where: Base-Base interactions energy: -636.046 where: short stacking energy: -249.506 Base-Backbone interact. energy: -0.398 local terms energy: -245.332294 where: bonds (distance) C4'-P energy: -45.202 bonds (distance) P-C4' energy: -47.566 flat angles C4'-P-C4' energy: -59.421 flat angles P-C4'-P energy: -33.713 tors. eta vs tors. theta energy: -59.430 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -881.818602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.818602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.439963 (E_RNA) where: Base-Base interactions energy: -631.326 where: short stacking energy: -253.800 Base-Backbone interact. energy: -0.448 local terms energy: -251.665638 where: bonds (distance) C4'-P energy: -46.175 bonds (distance) P-C4' energy: -50.232 flat angles C4'-P-C4' energy: -53.065 flat angles P-C4'-P energy: -38.145 tors. eta vs tors. theta energy: -64.049 Dist. restrs. and SS energy: 1.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -833.202509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.202509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.559472 (E_RNA) where: Base-Base interactions energy: -575.152 where: short stacking energy: -241.651 Base-Backbone interact. energy: -1.255 local terms energy: -257.152443 where: bonds (distance) C4'-P energy: -44.727 bonds (distance) P-C4' energy: -51.517 flat angles C4'-P-C4' energy: -52.003 flat angles P-C4'-P energy: -37.873 tors. eta vs tors. theta energy: -71.032 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -844.284467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.284467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.008469 (E_RNA) where: Base-Base interactions energy: -593.432 where: short stacking energy: -251.085 Base-Backbone interact. energy: 1.072 local terms energy: -253.648607 where: bonds (distance) C4'-P energy: -46.976 bonds (distance) P-C4' energy: -44.378 flat angles C4'-P-C4' energy: -56.360 flat angles P-C4'-P energy: -39.715 tors. eta vs tors. theta energy: -66.220 Dist. restrs. and SS energy: 1.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -795.768584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.768584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.278761 (E_RNA) where: Base-Base interactions energy: -563.634 where: short stacking energy: -229.778 Base-Backbone interact. energy: -2.194 local terms energy: -231.451008 where: bonds (distance) C4'-P energy: -49.123 bonds (distance) P-C4' energy: -41.797 flat angles C4'-P-C4' energy: -50.166 flat angles P-C4'-P energy: -29.388 tors. eta vs tors. theta energy: -60.979 Dist. restrs. and SS energy: 1.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -781.132124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.132124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.948650 (E_RNA) where: Base-Base interactions energy: -542.811 where: short stacking energy: -227.724 Base-Backbone interact. energy: 0.932 local terms energy: -240.069168 where: bonds (distance) C4'-P energy: -46.826 bonds (distance) P-C4' energy: -40.461 flat angles C4'-P-C4' energy: -57.660 flat angles P-C4'-P energy: -37.309 tors. eta vs tors. theta energy: -57.813 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -747.223778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.223778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.349661 (E_RNA) where: Base-Base interactions energy: -550.687 where: short stacking energy: -229.581 Base-Backbone interact. energy: 1.189 local terms energy: -198.851543 where: bonds (distance) C4'-P energy: -29.320 bonds (distance) P-C4' energy: -47.827 flat angles C4'-P-C4' energy: -46.097 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -51.441 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -710.959212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.959212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.509892 (E_RNA) where: Base-Base interactions energy: -526.528 where: short stacking energy: -201.652 Base-Backbone interact. energy: -1.011 local terms energy: -183.970545 where: bonds (distance) C4'-P energy: -40.005 bonds (distance) P-C4' energy: -30.671 flat angles C4'-P-C4' energy: -39.792 flat angles P-C4'-P energy: -32.560 tors. eta vs tors. theta energy: -40.943 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -693.773911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.773911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.430057 (E_RNA) where: Base-Base interactions energy: -505.434 where: short stacking energy: -210.379 Base-Backbone interact. energy: 0.606 local terms energy: -189.601869 where: bonds (distance) C4'-P energy: -36.483 bonds (distance) P-C4' energy: -36.346 flat angles C4'-P-C4' energy: -45.450 flat angles P-C4'-P energy: -26.744 tors. eta vs tors. theta energy: -44.579 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -668.240206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.240206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.872616 (E_RNA) where: Base-Base interactions energy: -471.121 where: short stacking energy: -184.583 Base-Backbone interact. energy: 0.306 local terms energy: -199.057268 where: bonds (distance) C4'-P energy: -34.896 bonds (distance) P-C4' energy: -49.480 flat angles C4'-P-C4' energy: -47.397 flat angles P-C4'-P energy: -30.989 tors. eta vs tors. theta energy: -36.296 Dist. restrs. and SS energy: 1.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -880.868556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.868556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.299375 (E_RNA) where: Base-Base interactions energy: -629.491 where: short stacking energy: -251.927 Base-Backbone interact. energy: -0.580 local terms energy: -252.228251 where: bonds (distance) C4'-P energy: -46.185 bonds (distance) P-C4' energy: -50.371 flat angles C4'-P-C4' energy: -52.281 flat angles P-C4'-P energy: -38.880 tors. eta vs tors. theta energy: -64.512 Dist. restrs. and SS energy: 1.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -881.741564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.741564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.984773 (E_RNA) where: Base-Base interactions energy: -646.944 where: short stacking energy: -244.525 Base-Backbone interact. energy: 1.461 local terms energy: -236.501731 where: bonds (distance) C4'-P energy: -45.923 bonds (distance) P-C4' energy: -48.287 flat angles C4'-P-C4' energy: -48.695 flat angles P-C4'-P energy: -33.833 tors. eta vs tors. theta energy: -59.764 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -854.581663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.581663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.869408 (E_RNA) where: Base-Base interactions energy: -591.673 where: short stacking energy: -251.500 Base-Backbone interact. energy: 0.072 local terms energy: -263.268459 where: bonds (distance) C4'-P energy: -44.110 bonds (distance) P-C4' energy: -51.445 flat angles C4'-P-C4' energy: -56.766 flat angles P-C4'-P energy: -42.160 tors. eta vs tors. theta energy: -68.787 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -838.177983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.177983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.839050 (E_RNA) where: Base-Base interactions energy: -596.909 where: short stacking energy: -256.115 Base-Backbone interact. energy: -0.973 local terms energy: -240.957031 where: bonds (distance) C4'-P energy: -48.386 bonds (distance) P-C4' energy: -36.024 flat angles C4'-P-C4' energy: -53.719 flat angles P-C4'-P energy: -33.569 tors. eta vs tors. theta energy: -69.259 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -812.343849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.343849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.015923 (E_RNA) where: Base-Base interactions energy: -567.903 where: short stacking energy: -239.012 Base-Backbone interact. energy: -1.971 local terms energy: -243.141455 where: bonds (distance) C4'-P energy: -46.982 bonds (distance) P-C4' energy: -49.431 flat angles C4'-P-C4' energy: -48.294 flat angles P-C4'-P energy: -31.575 tors. eta vs tors. theta energy: -66.859 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -796.631530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.631530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.787719 (E_RNA) where: Base-Base interactions energy: -567.940 where: short stacking energy: -230.676 Base-Backbone interact. energy: -2.227 local terms energy: -227.620805 where: bonds (distance) C4'-P energy: -43.813 bonds (distance) P-C4' energy: -49.272 flat angles C4'-P-C4' energy: -48.048 flat angles P-C4'-P energy: -28.212 tors. eta vs tors. theta energy: -58.276 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -785.534914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.534914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.269815 (E_RNA) where: Base-Base interactions energy: -567.064 where: short stacking energy: -222.229 Base-Backbone interact. energy: 3.172 local terms energy: -223.377457 where: bonds (distance) C4'-P energy: -45.423 bonds (distance) P-C4' energy: -43.689 flat angles C4'-P-C4' energy: -44.136 flat angles P-C4'-P energy: -34.425 tors. eta vs tors. theta energy: -55.705 Dist. restrs. and SS energy: 1.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -731.331742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.331742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.671050 (E_RNA) where: Base-Base interactions energy: -542.338 where: short stacking energy: -212.706 Base-Backbone interact. energy: -1.115 local terms energy: -189.217862 where: bonds (distance) C4'-P energy: -37.357 bonds (distance) P-C4' energy: -33.864 flat angles C4'-P-C4' energy: -44.226 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -50.162 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -681.954193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.954193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.517030 (E_RNA) where: Base-Base interactions energy: -478.296 where: short stacking energy: -182.275 Base-Backbone interact. energy: -1.010 local terms energy: -204.211016 where: bonds (distance) C4'-P energy: -45.753 bonds (distance) P-C4' energy: -42.576 flat angles C4'-P-C4' energy: -41.636 flat angles P-C4'-P energy: -31.877 tors. eta vs tors. theta energy: -42.369 Dist. restrs. and SS energy: 1.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -673.466740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.466740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.553676 (E_RNA) where: Base-Base interactions energy: -484.876 where: short stacking energy: -200.107 Base-Backbone interact. energy: -1.065 local terms energy: -189.612883 where: bonds (distance) C4'-P energy: -44.546 bonds (distance) P-C4' energy: -36.451 flat angles C4'-P-C4' energy: -34.374 flat angles P-C4'-P energy: -31.224 tors. eta vs tors. theta energy: -43.019 Dist. restrs. and SS energy: 2.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -889.598939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.598939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.168188 (E_RNA) where: Base-Base interactions energy: -635.111 where: short stacking energy: -267.746 Base-Backbone interact. energy: -0.631 local terms energy: -254.426140 where: bonds (distance) C4'-P energy: -43.792 bonds (distance) P-C4' energy: -49.865 flat angles C4'-P-C4' energy: -54.214 flat angles P-C4'-P energy: -33.181 tors. eta vs tors. theta energy: -73.374 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -869.201834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.201834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.348076 (E_RNA) where: Base-Base interactions energy: -607.895 where: short stacking energy: -247.267 Base-Backbone interact. energy: -0.862 local terms energy: -260.590960 where: bonds (distance) C4'-P energy: -48.876 bonds (distance) P-C4' energy: -52.176 flat angles C4'-P-C4' energy: -52.993 flat angles P-C4'-P energy: -38.807 tors. eta vs tors. theta energy: -67.740 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -855.939184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.939184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.616982 (E_RNA) where: Base-Base interactions energy: -615.978 where: short stacking energy: -252.065 Base-Backbone interact. energy: -0.471 local terms energy: -240.168397 where: bonds (distance) C4'-P energy: -47.284 bonds (distance) P-C4' energy: -47.871 flat angles C4'-P-C4' energy: -54.842 flat angles P-C4'-P energy: -30.148 tors. eta vs tors. theta energy: -60.024 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -826.056784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.056784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.852128 (E_RNA) where: Base-Base interactions energy: -578.860 where: short stacking energy: -246.007 Base-Backbone interact. energy: -0.258 local terms energy: -248.734053 where: bonds (distance) C4'-P energy: -50.928 bonds (distance) P-C4' energy: -41.132 flat angles C4'-P-C4' energy: -51.793 flat angles P-C4'-P energy: -38.250 tors. eta vs tors. theta energy: -66.631 Dist. restrs. and SS energy: 1.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -788.636312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.636312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.931996 (E_RNA) where: Base-Base interactions energy: -560.277 where: short stacking energy: -229.647 Base-Backbone interact. energy: -1.623 local terms energy: -228.032305 where: bonds (distance) C4'-P energy: -35.565 bonds (distance) P-C4' energy: -46.438 flat angles C4'-P-C4' energy: -53.332 flat angles P-C4'-P energy: -35.296 tors. eta vs tors. theta energy: -57.401 Dist. restrs. and SS energy: 1.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -775.799001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.799001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.337140 (E_RNA) where: Base-Base interactions energy: -556.626 where: short stacking energy: -227.164 Base-Backbone interact. energy: 5.537 local terms energy: -226.248395 where: bonds (distance) C4'-P energy: -41.605 bonds (distance) P-C4' energy: -42.260 flat angles C4'-P-C4' energy: -42.161 flat angles P-C4'-P energy: -37.468 tors. eta vs tors. theta energy: -62.754 Dist. restrs. and SS energy: 1.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -763.263189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.263189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.746481 (E_RNA) where: Base-Base interactions energy: -542.761 where: short stacking energy: -219.934 Base-Backbone interact. energy: -1.438 local terms energy: -219.547551 where: bonds (distance) C4'-P energy: -37.644 bonds (distance) P-C4' energy: -45.329 flat angles C4'-P-C4' energy: -47.742 flat angles P-C4'-P energy: -32.391 tors. eta vs tors. theta energy: -56.442 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -677.797182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.797182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.935902 (E_RNA) where: Base-Base interactions energy: -496.445 where: short stacking energy: -196.248 Base-Backbone interact. energy: -2.171 local terms energy: -180.319412 where: bonds (distance) C4'-P energy: -19.144 bonds (distance) P-C4' energy: -49.642 flat angles C4'-P-C4' energy: -45.784 flat angles P-C4'-P energy: -31.936 tors. eta vs tors. theta energy: -33.813 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -674.571966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.571966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.885384 (E_RNA) where: Base-Base interactions energy: -493.580 where: short stacking energy: -201.912 Base-Backbone interact. energy: -1.502 local terms energy: -179.804052 where: bonds (distance) C4'-P energy: -29.266 bonds (distance) P-C4' energy: -35.897 flat angles C4'-P-C4' energy: -45.447 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -45.923 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -672.879369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.879369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.503439 (E_RNA) where: Base-Base interactions energy: -486.877 where: short stacking energy: -207.772 Base-Backbone interact. energy: -0.491 local terms energy: -186.135987 where: bonds (distance) C4'-P energy: -36.052 bonds (distance) P-C4' energy: -32.789 flat angles C4'-P-C4' energy: -37.827 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -56.110 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -884.192732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.192732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.605807 (E_RNA) where: Base-Base interactions energy: -614.286 where: short stacking energy: -252.528 Base-Backbone interact. energy: -1.014 local terms energy: -269.305813 where: bonds (distance) C4'-P energy: -51.840 bonds (distance) P-C4' energy: -53.410 flat angles C4'-P-C4' energy: -52.791 flat angles P-C4'-P energy: -38.486 tors. eta vs tors. theta energy: -72.779 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -862.299340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.299340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.757656 (E_RNA) where: Base-Base interactions energy: -601.258 where: short stacking energy: -248.197 Base-Backbone interact. energy: -1.350 local terms energy: -260.148997 where: bonds (distance) C4'-P energy: -41.077 bonds (distance) P-C4' energy: -60.184 flat angles C4'-P-C4' energy: -54.440 flat angles P-C4'-P energy: -31.564 tors. eta vs tors. theta energy: -72.884 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -851.298309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.298309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.660769 (E_RNA) where: Base-Base interactions energy: -621.301 where: short stacking energy: -250.250 Base-Backbone interact. energy: -1.008 local terms energy: -229.351689 where: bonds (distance) C4'-P energy: -40.850 bonds (distance) P-C4' energy: -44.677 flat angles C4'-P-C4' energy: -52.794 flat angles P-C4'-P energy: -32.935 tors. eta vs tors. theta energy: -58.096 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -817.258731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.258731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.641513 (E_RNA) where: Base-Base interactions energy: -580.834 where: short stacking energy: -240.013 Base-Backbone interact. energy: -0.413 local terms energy: -236.394687 where: bonds (distance) C4'-P energy: -44.111 bonds (distance) P-C4' energy: -46.701 flat angles C4'-P-C4' energy: -54.182 flat angles P-C4'-P energy: -36.494 tors. eta vs tors. theta energy: -54.906 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -800.952467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.952467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.553570 (E_RNA) where: Base-Base interactions energy: -579.894 where: short stacking energy: -237.646 Base-Backbone interact. energy: -1.531 local terms energy: -220.128773 where: bonds (distance) C4'-P energy: -47.116 bonds (distance) P-C4' energy: -44.330 flat angles C4'-P-C4' energy: -46.229 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -63.351 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -779.555868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.555868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.103194 (E_RNA) where: Base-Base interactions energy: -553.639 where: short stacking energy: -231.547 Base-Backbone interact. energy: -1.163 local terms energy: -226.301148 where: bonds (distance) C4'-P energy: -37.027 bonds (distance) P-C4' energy: -45.903 flat angles C4'-P-C4' energy: -54.723 flat angles P-C4'-P energy: -30.805 tors. eta vs tors. theta energy: -57.843 Dist. restrs. and SS energy: 1.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -766.880769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.880769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.951137 (E_RNA) where: Base-Base interactions energy: -540.362 where: short stacking energy: -221.052 Base-Backbone interact. energy: -1.929 local terms energy: -225.660759 where: bonds (distance) C4'-P energy: -43.168 bonds (distance) P-C4' energy: -49.299 flat angles C4'-P-C4' energy: -42.661 flat angles P-C4'-P energy: -32.169 tors. eta vs tors. theta energy: -58.364 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -673.503339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.503339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.752958 (E_RNA) where: Base-Base interactions energy: -489.348 where: short stacking energy: -195.303 Base-Backbone interact. energy: 0.140 local terms energy: -184.544593 where: bonds (distance) C4'-P energy: -41.573 bonds (distance) P-C4' energy: -38.554 flat angles C4'-P-C4' energy: -47.371 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -39.355 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -690.742062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.742062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.652251 (E_RNA) where: Base-Base interactions energy: -486.696 where: short stacking energy: -199.196 Base-Backbone interact. energy: 0.687 local terms energy: -205.642637 where: bonds (distance) C4'-P energy: -44.843 bonds (distance) P-C4' energy: -39.297 flat angles C4'-P-C4' energy: -41.744 flat angles P-C4'-P energy: -34.418 tors. eta vs tors. theta energy: -45.340 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -661.055639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.055639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.784696 (E_RNA) where: Base-Base interactions energy: -478.059 where: short stacking energy: -201.645 Base-Backbone interact. energy: -0.994 local terms energy: -182.731105 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -37.721 flat angles C4'-P-C4' energy: -46.077 flat angles P-C4'-P energy: -30.448 tors. eta vs tors. theta energy: -46.254 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -891.080211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.080211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.129622 (E_RNA) where: Base-Base interactions energy: -624.993 where: short stacking energy: -265.438 Base-Backbone interact. energy: -1.148 local terms energy: -265.989246 where: bonds (distance) C4'-P energy: -45.711 bonds (distance) P-C4' energy: -49.975 flat angles C4'-P-C4' energy: -52.072 flat angles P-C4'-P energy: -40.583 tors. eta vs tors. theta energy: -77.648 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -871.075611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.075611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.389302 (E_RNA) where: Base-Base interactions energy: -623.666 where: short stacking energy: -269.746 Base-Backbone interact. energy: -1.686 local terms energy: -247.037013 where: bonds (distance) C4'-P energy: -42.462 bonds (distance) P-C4' energy: -43.889 flat angles C4'-P-C4' energy: -53.655 flat angles P-C4'-P energy: -35.225 tors. eta vs tors. theta energy: -71.806 Dist. restrs. and SS energy: 1.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -844.903354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.903354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.271783 (E_RNA) where: Base-Base interactions energy: -615.724 where: short stacking energy: -241.606 Base-Backbone interact. energy: -1.761 local terms energy: -227.786351 where: bonds (distance) C4'-P energy: -44.287 bonds (distance) P-C4' energy: -40.473 flat angles C4'-P-C4' energy: -47.238 flat angles P-C4'-P energy: -34.541 tors. eta vs tors. theta energy: -61.247 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -812.339088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.339088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.634354 (E_RNA) where: Base-Base interactions energy: -569.109 where: short stacking energy: -235.618 Base-Backbone interact. energy: -1.118 local terms energy: -242.407514 where: bonds (distance) C4'-P energy: -52.141 bonds (distance) P-C4' energy: -51.988 flat angles C4'-P-C4' energy: -47.920 flat angles P-C4'-P energy: -26.339 tors. eta vs tors. theta energy: -64.020 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -797.495042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.495042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.011919 (E_RNA) where: Base-Base interactions energy: -567.926 where: short stacking energy: -238.203 Base-Backbone interact. energy: -0.643 local terms energy: -229.442542 where: bonds (distance) C4'-P energy: -52.271 bonds (distance) P-C4' energy: -38.853 flat angles C4'-P-C4' energy: -51.090 flat angles P-C4'-P energy: -28.218 tors. eta vs tors. theta energy: -59.010 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -770.513723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.513723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.488643 (E_RNA) where: Base-Base interactions energy: -560.077 where: short stacking energy: -242.833 Base-Backbone interact. energy: -1.395 local terms energy: -210.016660 where: bonds (distance) C4'-P energy: -33.180 bonds (distance) P-C4' energy: -35.393 flat angles C4'-P-C4' energy: -48.556 flat angles P-C4'-P energy: -32.100 tors. eta vs tors. theta energy: -60.788 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -759.379226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.379226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.568948 (E_RNA) where: Base-Base interactions energy: -545.962 where: short stacking energy: -220.378 Base-Backbone interact. energy: -2.521 local terms energy: -211.086281 where: bonds (distance) C4'-P energy: -37.946 bonds (distance) P-C4' energy: -38.654 flat angles C4'-P-C4' energy: -54.702 flat angles P-C4'-P energy: -30.100 tors. eta vs tors. theta energy: -49.684 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -685.833809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.833809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.218634 (E_RNA) where: Base-Base interactions energy: -481.182 where: short stacking energy: -190.131 Base-Backbone interact. energy: 0.232 local terms energy: -205.268771 where: bonds (distance) C4'-P energy: -43.310 bonds (distance) P-C4' energy: -49.778 flat angles C4'-P-C4' energy: -38.062 flat angles P-C4'-P energy: -29.147 tors. eta vs tors. theta energy: -44.971 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -697.684555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.684555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.029804 (E_RNA) where: Base-Base interactions energy: -494.324 where: short stacking energy: -191.397 Base-Backbone interact. energy: -0.082 local terms energy: -203.623941 where: bonds (distance) C4'-P energy: -32.540 bonds (distance) P-C4' energy: -41.912 flat angles C4'-P-C4' energy: -52.171 flat angles P-C4'-P energy: -27.936 tors. eta vs tors. theta energy: -49.064 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -658.717795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.717795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.513528 (E_RNA) where: Base-Base interactions energy: -488.821 where: short stacking energy: -198.421 Base-Backbone interact. energy: -1.424 local terms energy: -170.268526 where: bonds (distance) C4'-P energy: -27.387 bonds (distance) P-C4' energy: -40.076 flat angles C4'-P-C4' energy: -40.118 flat angles P-C4'-P energy: -19.162 tors. eta vs tors. theta energy: -43.525 Dist. restrs. and SS energy: 1.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -891.223515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.223515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.254454 (E_RNA) where: Base-Base interactions energy: -632.202 where: short stacking energy: -260.667 Base-Backbone interact. energy: -0.412 local terms energy: -259.640508 where: bonds (distance) C4'-P energy: -45.984 bonds (distance) P-C4' energy: -55.034 flat angles C4'-P-C4' energy: -57.939 flat angles P-C4'-P energy: -31.635 tors. eta vs tors. theta energy: -69.048 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -880.165379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.165379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.535746 (E_RNA) where: Base-Base interactions energy: -617.041 where: short stacking energy: -257.856 Base-Backbone interact. energy: 0.959 local terms energy: -264.453344 where: bonds (distance) C4'-P energy: -46.647 bonds (distance) P-C4' energy: -55.699 flat angles C4'-P-C4' energy: -56.458 flat angles P-C4'-P energy: -36.373 tors. eta vs tors. theta energy: -69.277 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -836.118142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.118142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.759482 (E_RNA) where: Base-Base interactions energy: -594.043 where: short stacking energy: -250.811 Base-Backbone interact. energy: -1.009 local terms energy: -241.707348 where: bonds (distance) C4'-P energy: -47.931 bonds (distance) P-C4' energy: -48.568 flat angles C4'-P-C4' energy: -46.101 flat angles P-C4'-P energy: -35.994 tors. eta vs tors. theta energy: -63.113 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -839.370757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.370757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.567864 (E_RNA) where: Base-Base interactions energy: -595.735 where: short stacking energy: -250.528 Base-Backbone interact. energy: -0.049 local terms energy: -243.783127 where: bonds (distance) C4'-P energy: -36.008 bonds (distance) P-C4' energy: -44.160 flat angles C4'-P-C4' energy: -52.249 flat angles P-C4'-P energy: -40.995 tors. eta vs tors. theta energy: -70.370 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -792.381466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.381466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.362450 (E_RNA) where: Base-Base interactions energy: -563.213 where: short stacking energy: -226.211 Base-Backbone interact. energy: 1.128 local terms energy: -231.277620 where: bonds (distance) C4'-P energy: -43.500 bonds (distance) P-C4' energy: -41.668 flat angles C4'-P-C4' energy: -58.395 flat angles P-C4'-P energy: -33.905 tors. eta vs tors. theta energy: -53.810 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -796.376209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.376209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.465828 (E_RNA) where: Base-Base interactions energy: -556.314 where: short stacking energy: -227.570 Base-Backbone interact. energy: -0.860 local terms energy: -240.291878 where: bonds (distance) C4'-P energy: -49.990 bonds (distance) P-C4' energy: -39.081 flat angles C4'-P-C4' energy: -52.882 flat angles P-C4'-P energy: -36.701 tors. eta vs tors. theta energy: -61.638 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -764.770613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.770613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.078695 (E_RNA) where: Base-Base interactions energy: -550.293 where: short stacking energy: -229.858 Base-Backbone interact. energy: -0.297 local terms energy: -215.489233 where: bonds (distance) C4'-P energy: -33.544 bonds (distance) P-C4' energy: -38.200 flat angles C4'-P-C4' energy: -51.178 flat angles P-C4'-P energy: -31.878 tors. eta vs tors. theta energy: -60.689 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -672.711006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.711006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.238782 (E_RNA) where: Base-Base interactions energy: -468.479 where: short stacking energy: -196.162 Base-Backbone interact. energy: 2.301 local terms energy: -207.060751 where: bonds (distance) C4'-P energy: -39.111 bonds (distance) P-C4' energy: -51.091 flat angles C4'-P-C4' energy: -37.862 flat angles P-C4'-P energy: -30.399 tors. eta vs tors. theta energy: -48.599 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -692.583868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.583868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.473360 (E_RNA) where: Base-Base interactions energy: -482.990 where: short stacking energy: -196.534 Base-Backbone interact. energy: 3.389 local terms energy: -213.871787 where: bonds (distance) C4'-P energy: -44.283 bonds (distance) P-C4' energy: -37.451 flat angles C4'-P-C4' energy: -46.971 flat angles P-C4'-P energy: -30.187 tors. eta vs tors. theta energy: -54.980 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -673.868380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.868380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.888444 (E_RNA) where: Base-Base interactions energy: -475.893 where: short stacking energy: -203.123 Base-Backbone interact. energy: -0.818 local terms energy: -198.177604 where: bonds (distance) C4'-P energy: -44.400 bonds (distance) P-C4' energy: -49.309 flat angles C4'-P-C4' energy: -40.428 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -40.772 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -898.620591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.620591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.882300 (E_RNA) where: Base-Base interactions energy: -630.991 where: short stacking energy: -272.050 Base-Backbone interact. energy: -0.307 local terms energy: -267.584160 where: bonds (distance) C4'-P energy: -42.390 bonds (distance) P-C4' energy: -54.861 flat angles C4'-P-C4' energy: -59.889 flat angles P-C4'-P energy: -45.429 tors. eta vs tors. theta energy: -65.014 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -855.521971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.521971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.553442 (E_RNA) where: Base-Base interactions energy: -597.147 where: short stacking energy: -262.087 Base-Backbone interact. energy: 1.861 local terms energy: -261.267465 where: bonds (distance) C4'-P energy: -44.517 bonds (distance) P-C4' energy: -50.692 flat angles C4'-P-C4' energy: -54.369 flat angles P-C4'-P energy: -39.383 tors. eta vs tors. theta energy: -72.308 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -854.571391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.571391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.638917 (E_RNA) where: Base-Base interactions energy: -628.438 where: short stacking energy: -250.551 Base-Backbone interact. energy: -1.000 local terms energy: -225.200310 where: bonds (distance) C4'-P energy: -41.692 bonds (distance) P-C4' energy: -34.170 flat angles C4'-P-C4' energy: -50.707 flat angles P-C4'-P energy: -36.960 tors. eta vs tors. theta energy: -61.671 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -821.198806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.198806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.474387 (E_RNA) where: Base-Base interactions energy: -579.971 where: short stacking energy: -252.473 Base-Backbone interact. energy: 1.013 local terms energy: -242.516405 where: bonds (distance) C4'-P energy: -43.905 bonds (distance) P-C4' energy: -49.958 flat angles C4'-P-C4' energy: -48.633 flat angles P-C4'-P energy: -35.870 tors. eta vs tors. theta energy: -64.151 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -796.067159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.067159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.296246 (E_RNA) where: Base-Base interactions energy: -586.189 where: short stacking energy: -244.366 Base-Backbone interact. energy: 5.139 local terms energy: -215.246515 where: bonds (distance) C4'-P energy: -31.934 bonds (distance) P-C4' energy: -40.647 flat angles C4'-P-C4' energy: -50.734 flat angles P-C4'-P energy: -34.737 tors. eta vs tors. theta energy: -57.194 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -780.551404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.551404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.804228 (E_RNA) where: Base-Base interactions energy: -547.094 where: short stacking energy: -221.171 Base-Backbone interact. energy: -0.722 local terms energy: -233.987851 where: bonds (distance) C4'-P energy: -49.566 bonds (distance) P-C4' energy: -42.904 flat angles C4'-P-C4' energy: -48.862 flat angles P-C4'-P energy: -35.080 tors. eta vs tors. theta energy: -57.576 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -719.549125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.549125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.257384 (E_RNA) where: Base-Base interactions energy: -507.263 where: short stacking energy: -205.006 Base-Backbone interact. energy: -1.059 local terms energy: -212.935003 where: bonds (distance) C4'-P energy: -41.255 bonds (distance) P-C4' energy: -39.928 flat angles C4'-P-C4' energy: -46.764 flat angles P-C4'-P energy: -31.264 tors. eta vs tors. theta energy: -53.723 Dist. restrs. and SS energy: 1.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -714.375288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.375288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.906394 (E_RNA) where: Base-Base interactions energy: -504.467 where: short stacking energy: -198.133 Base-Backbone interact. energy: -1.829 local terms energy: -208.610750 where: bonds (distance) C4'-P energy: -42.872 bonds (distance) P-C4' energy: -44.084 flat angles C4'-P-C4' energy: -42.821 flat angles P-C4'-P energy: -36.789 tors. eta vs tors. theta energy: -42.044 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -659.505887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.505887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.962679 (E_RNA) where: Base-Base interactions energy: -477.907 where: short stacking energy: -200.455 Base-Backbone interact. energy: -1.023 local terms energy: -181.032327 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -40.535 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -35.339 tors. eta vs tors. theta energy: -47.883 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -659.949737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.949737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.538955 (E_RNA) where: Base-Base interactions energy: -472.073 where: short stacking energy: -185.018 Base-Backbone interact. energy: 2.006 local terms energy: -190.472851 where: bonds (distance) C4'-P energy: -37.930 bonds (distance) P-C4' energy: -37.806 flat angles C4'-P-C4' energy: -35.168 flat angles P-C4'-P energy: -30.119 tors. eta vs tors. theta energy: -49.449 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -904.071287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.071287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.495609 (E_RNA) where: Base-Base interactions energy: -639.772 where: short stacking energy: -267.121 Base-Backbone interact. energy: -1.108 local terms energy: -264.614701 where: bonds (distance) C4'-P energy: -46.238 bonds (distance) P-C4' energy: -50.773 flat angles C4'-P-C4' energy: -59.145 flat angles P-C4'-P energy: -38.000 tors. eta vs tors. theta energy: -70.458 Dist. restrs. and SS energy: 1.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -870.511707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.511707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.627668 (E_RNA) where: Base-Base interactions energy: -607.575 where: short stacking energy: -261.734 Base-Backbone interact. energy: -1.194 local terms energy: -262.859009 where: bonds (distance) C4'-P energy: -51.066 bonds (distance) P-C4' energy: -48.988 flat angles C4'-P-C4' energy: -55.856 flat angles P-C4'-P energy: -38.188 tors. eta vs tors. theta energy: -68.762 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -866.864117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.864117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.083654 (E_RNA) where: Base-Base interactions energy: -624.379 where: short stacking energy: -233.817 Base-Backbone interact. energy: 0.058 local terms energy: -242.763007 where: bonds (distance) C4'-P energy: -47.657 bonds (distance) P-C4' energy: -41.679 flat angles C4'-P-C4' energy: -53.704 flat angles P-C4'-P energy: -35.272 tors. eta vs tors. theta energy: -64.451 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -814.968315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.968315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.377262 (E_RNA) where: Base-Base interactions energy: -572.330 where: short stacking energy: -250.210 Base-Backbone interact. energy: -0.902 local terms energy: -242.145404 where: bonds (distance) C4'-P energy: -44.951 bonds (distance) P-C4' energy: -46.468 flat angles C4'-P-C4' energy: -54.054 flat angles P-C4'-P energy: -31.988 tors. eta vs tors. theta energy: -64.685 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -779.976845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.976845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.384121 (E_RNA) where: Base-Base interactions energy: -543.358 where: short stacking energy: -228.228 Base-Backbone interact. energy: -1.287 local terms energy: -235.739313 where: bonds (distance) C4'-P energy: -39.707 bonds (distance) P-C4' energy: -46.863 flat angles C4'-P-C4' energy: -52.110 flat angles P-C4'-P energy: -37.672 tors. eta vs tors. theta energy: -59.387 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -755.945497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.945497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.510230 (E_RNA) where: Base-Base interactions energy: -548.048 where: short stacking energy: -219.897 Base-Backbone interact. energy: -1.025 local terms energy: -207.437750 where: bonds (distance) C4'-P energy: -43.651 bonds (distance) P-C4' energy: -55.546 flat angles C4'-P-C4' energy: -39.364 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -46.908 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -752.683331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.683331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.909359 (E_RNA) where: Base-Base interactions energy: -541.484 where: short stacking energy: -222.795 Base-Backbone interact. energy: -0.998 local terms energy: -210.427933 where: bonds (distance) C4'-P energy: -45.604 bonds (distance) P-C4' energy: -36.918 flat angles C4'-P-C4' energy: -49.699 flat angles P-C4'-P energy: -20.616 tors. eta vs tors. theta energy: -57.591 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -710.005387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.005387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.442406 (E_RNA) where: Base-Base interactions energy: -514.991 where: short stacking energy: -213.555 Base-Backbone interact. energy: -1.306 local terms energy: -195.144790 where: bonds (distance) C4'-P energy: -38.866 bonds (distance) P-C4' energy: -30.931 flat angles C4'-P-C4' energy: -47.252 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -55.840 Dist. restrs. and SS energy: 1.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -681.336430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.336430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.629413 (E_RNA) where: Base-Base interactions energy: -501.467 where: short stacking energy: -210.216 Base-Backbone interact. energy: 0.365 local terms energy: -180.527437 where: bonds (distance) C4'-P energy: -34.132 bonds (distance) P-C4' energy: -37.038 flat angles C4'-P-C4' energy: -37.522 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -51.697 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -656.676209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.676209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.134186 (E_RNA) where: Base-Base interactions energy: -474.397 where: short stacking energy: -190.724 Base-Backbone interact. energy: -1.233 local terms energy: -185.504251 where: bonds (distance) C4'-P energy: -33.065 bonds (distance) P-C4' energy: -48.063 flat angles C4'-P-C4' energy: -37.844 flat angles P-C4'-P energy: -36.057 tors. eta vs tors. theta energy: -30.474 Dist. restrs. and SS energy: 4.458 (S_DIST_RNA) chem. 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: -889.943684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.943684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.252092 (E_RNA) where: Base-Base interactions energy: -630.095 where: short stacking energy: -264.854 Base-Backbone interact. energy: -1.505 local terms energy: -259.651292 where: bonds (distance) C4'-P energy: -45.742 bonds (distance) P-C4' energy: -52.085 flat angles C4'-P-C4' energy: -55.739 flat angles P-C4'-P energy: -35.545 tors. eta vs tors. theta energy: -70.540 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -880.721726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.721726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.939554 (E_RNA) where: Base-Base interactions energy: -629.048 where: short stacking energy: -247.270 Base-Backbone interact. energy: -1.680 local terms energy: -251.211484 where: bonds (distance) C4'-P energy: -43.686 bonds (distance) P-C4' energy: -45.717 flat angles C4'-P-C4' energy: -57.994 flat angles P-C4'-P energy: -38.118 tors. eta vs tors. theta energy: -65.696 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -845.642523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.642523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.012132 (E_RNA) where: Base-Base interactions energy: -599.216 where: short stacking energy: -249.198 Base-Backbone interact. energy: -1.022 local terms energy: -245.774025 where: bonds (distance) C4'-P energy: -45.810 bonds (distance) P-C4' energy: -48.936 flat angles C4'-P-C4' energy: -54.449 flat angles P-C4'-P energy: -34.989 tors. eta vs tors. theta energy: -61.590 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -836.950594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.950594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.105040 (E_RNA) where: Base-Base interactions energy: -583.951 where: short stacking energy: -239.537 Base-Backbone interact. energy: 0.504 local terms energy: -254.658280 where: bonds (distance) C4'-P energy: -51.856 bonds (distance) P-C4' energy: -49.775 flat angles C4'-P-C4' energy: -57.371 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -72.587 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -794.405992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.405992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.618154 (E_RNA) where: Base-Base interactions energy: -571.732 where: short stacking energy: -233.971 Base-Backbone interact. energy: -1.048 local terms energy: -221.838249 where: bonds (distance) C4'-P energy: -48.206 bonds (distance) P-C4' energy: -40.689 flat angles C4'-P-C4' energy: -44.307 flat angles P-C4'-P energy: -31.895 tors. eta vs tors. theta energy: -56.742 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -743.150857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.150857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.429294 (E_RNA) where: Base-Base interactions energy: -530.688 where: short stacking energy: -203.068 Base-Backbone interact. energy: 0.010 local terms energy: -213.751766 where: bonds (distance) C4'-P energy: -35.770 bonds (distance) P-C4' energy: -40.952 flat angles C4'-P-C4' energy: -49.584 flat angles P-C4'-P energy: -41.008 tors. eta vs tors. theta energy: -46.438 Dist. restrs. and SS energy: 1.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -705.597757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.597757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.721578 (E_RNA) where: Base-Base interactions energy: -499.679 where: short stacking energy: -193.778 Base-Backbone interact. energy: -0.415 local terms energy: -205.627693 where: bonds (distance) C4'-P energy: -51.380 bonds (distance) P-C4' energy: -39.521 flat angles C4'-P-C4' energy: -46.832 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -43.120 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -705.461845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.461845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.242414 (E_RNA) where: Base-Base interactions energy: -501.093 where: short stacking energy: -199.359 Base-Backbone interact. energy: 1.054 local terms energy: -206.203720 where: bonds (distance) C4'-P energy: -47.055 bonds (distance) P-C4' energy: -46.300 flat angles C4'-P-C4' energy: -41.048 flat angles P-C4'-P energy: -32.250 tors. eta vs tors. theta energy: -39.550 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -717.538563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.538563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.940991 (E_RNA) where: Base-Base interactions energy: -513.494 where: short stacking energy: -224.499 Base-Backbone interact. energy: -0.768 local terms energy: -203.679241 where: bonds (distance) C4'-P energy: -28.947 bonds (distance) P-C4' energy: -43.514 flat angles C4'-P-C4' energy: -45.505 flat angles P-C4'-P energy: -34.746 tors. eta vs tors. theta energy: -50.967 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -660.195323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.195323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.847447 (E_RNA) where: Base-Base interactions energy: -454.107 where: short stacking energy: -174.885 Base-Backbone interact. energy: -1.144 local terms energy: -206.596327 where: bonds (distance) C4'-P energy: -43.924 bonds (distance) P-C4' energy: -41.198 flat angles C4'-P-C4' energy: -46.640 flat angles P-C4'-P energy: -27.057 tors. eta vs tors. theta energy: -47.777 Dist. restrs. and SS energy: 1.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -902.592307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.592307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.427048 (E_RNA) where: Base-Base interactions energy: -640.903 where: short stacking energy: -252.243 Base-Backbone interact. energy: -0.107 local terms energy: -262.417126 where: bonds (distance) C4'-P energy: -46.965 bonds (distance) P-C4' energy: -53.533 flat angles C4'-P-C4' energy: -53.071 flat angles P-C4'-P energy: -42.578 tors. eta vs tors. theta energy: -66.270 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -875.841727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.841727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.771954 (E_RNA) where: Base-Base interactions energy: -624.011 where: short stacking energy: -254.711 Base-Backbone interact. energy: 0.511 local terms energy: -253.271758 where: bonds (distance) C4'-P energy: -48.352 bonds (distance) P-C4' energy: -52.515 flat angles C4'-P-C4' energy: -50.515 flat angles P-C4'-P energy: -38.186 tors. eta vs tors. theta energy: -63.704 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -870.325454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.325454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.233664 (E_RNA) where: Base-Base interactions energy: -602.703 where: short stacking energy: -251.609 Base-Backbone interact. energy: -1.230 local terms energy: -267.300511 where: bonds (distance) C4'-P energy: -49.700 bonds (distance) P-C4' energy: -50.456 flat angles C4'-P-C4' energy: -59.836 flat angles P-C4'-P energy: -39.556 tors. eta vs tors. theta energy: -67.752 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -832.377498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.377498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.520248 (E_RNA) where: Base-Base interactions energy: -582.615 where: short stacking energy: -245.203 Base-Backbone interact. energy: -0.134 local terms energy: -250.771706 where: bonds (distance) C4'-P energy: -48.721 bonds (distance) P-C4' energy: -37.856 flat angles C4'-P-C4' energy: -57.642 flat angles P-C4'-P energy: -36.318 tors. eta vs tors. theta energy: -70.235 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -815.895687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.895687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.565710 (E_RNA) where: Base-Base interactions energy: -585.291 where: short stacking energy: -230.495 Base-Backbone interact. energy: -0.849 local terms energy: -230.426263 where: bonds (distance) C4'-P energy: -37.866 bonds (distance) P-C4' energy: -46.699 flat angles C4'-P-C4' energy: -52.232 flat angles P-C4'-P energy: -34.904 tors. eta vs tors. theta energy: -58.725 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -763.400237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.400237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.723047 (E_RNA) where: Base-Base interactions energy: -536.151 where: short stacking energy: -221.039 Base-Backbone interact. energy: -0.761 local terms energy: -226.811395 where: bonds (distance) C4'-P energy: -44.441 bonds (distance) P-C4' energy: -47.830 flat angles C4'-P-C4' energy: -50.965 flat angles P-C4'-P energy: -33.062 tors. eta vs tors. theta energy: -50.513 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -727.538657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.538657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.680181 (E_RNA) where: Base-Base interactions energy: -508.315 where: short stacking energy: -190.401 Base-Backbone interact. energy: 0.656 local terms energy: -220.021160 where: bonds (distance) C4'-P energy: -44.911 bonds (distance) P-C4' energy: -48.847 flat angles C4'-P-C4' energy: -47.626 flat angles P-C4'-P energy: -35.758 tors. eta vs tors. theta energy: -42.879 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -726.158361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.158361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.603907 (E_RNA) where: Base-Base interactions energy: -519.782 where: short stacking energy: -208.672 Base-Backbone interact. energy: -0.335 local terms energy: -206.486964 where: bonds (distance) C4'-P energy: -36.085 bonds (distance) P-C4' energy: -40.435 flat angles C4'-P-C4' energy: -55.639 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -50.117 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -677.642512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.642512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.673495 (E_RNA) where: Base-Base interactions energy: -484.880 where: short stacking energy: -213.369 Base-Backbone interact. energy: -1.299 local terms energy: -192.494634 where: bonds (distance) C4'-P energy: -39.731 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -46.241 flat angles P-C4'-P energy: -29.640 tors. eta vs tors. theta energy: -50.514 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -657.680051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.680051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.401788 (E_RNA) where: Base-Base interactions energy: -463.687 where: short stacking energy: -190.509 Base-Backbone interact. energy: -1.148 local terms energy: -196.566662 where: bonds (distance) C4'-P energy: -41.468 bonds (distance) P-C4' energy: -38.244 flat angles C4'-P-C4' energy: -47.274 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -45.026 Dist. restrs. and SS energy: 3.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -879.782188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.782188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.816880 (E_RNA) where: Base-Base interactions energy: -635.790 where: short stacking energy: -255.085 Base-Backbone interact. energy: 0.902 local terms energy: -245.929178 where: bonds (distance) C4'-P energy: -45.209 bonds (distance) P-C4' energy: -50.889 flat angles C4'-P-C4' energy: -50.942 flat angles P-C4'-P energy: -39.180 tors. eta vs tors. theta energy: -59.709 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -881.823270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.823270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.798659 (E_RNA) where: Base-Base interactions energy: -639.669 where: short stacking energy: -245.580 Base-Backbone interact. energy: 0.049 local terms energy: -243.178237 where: bonds (distance) C4'-P energy: -44.281 bonds (distance) P-C4' energy: -49.291 flat angles C4'-P-C4' energy: -52.538 flat angles P-C4'-P energy: -37.898 tors. eta vs tors. theta energy: -59.171 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -865.976514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.976514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.793172 (E_RNA) where: Base-Base interactions energy: -609.183 where: short stacking energy: -265.251 Base-Backbone interact. energy: -1.830 local terms energy: -255.779585 where: bonds (distance) C4'-P energy: -47.466 bonds (distance) P-C4' energy: -48.392 flat angles C4'-P-C4' energy: -54.705 flat angles P-C4'-P energy: -31.927 tors. eta vs tors. theta energy: -73.290 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -823.447457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.447457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.454116 (E_RNA) where: Base-Base interactions energy: -589.840 where: short stacking energy: -241.984 Base-Backbone interact. energy: -2.252 local terms energy: -232.362235 where: bonds (distance) C4'-P energy: -41.760 bonds (distance) P-C4' energy: -46.158 flat angles C4'-P-C4' energy: -54.001 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -66.525 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -810.024897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.024897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.703022 (E_RNA) where: Base-Base interactions energy: -569.330 where: short stacking energy: -241.781 Base-Backbone interact. energy: -0.908 local terms energy: -240.464940 where: bonds (distance) C4'-P energy: -42.470 bonds (distance) P-C4' energy: -38.488 flat angles C4'-P-C4' energy: -55.631 flat angles P-C4'-P energy: -35.123 tors. eta vs tors. theta energy: -68.753 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -746.132535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.132535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.452618 (E_RNA) where: Base-Base interactions energy: -525.201 where: short stacking energy: -219.860 Base-Backbone interact. energy: -1.539 local terms energy: -219.713108 where: bonds (distance) C4'-P energy: -41.284 bonds (distance) P-C4' energy: -43.020 flat angles C4'-P-C4' energy: -53.008 flat angles P-C4'-P energy: -34.817 tors. eta vs tors. theta energy: -47.584 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -725.500834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.500834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.732053 (E_RNA) where: Base-Base interactions energy: -524.314 where: short stacking energy: -213.953 Base-Backbone interact. energy: 0.360 local terms energy: -201.777975 where: bonds (distance) C4'-P energy: -44.149 bonds (distance) P-C4' energy: -48.795 flat angles C4'-P-C4' energy: -37.560 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: -50.487 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -697.860156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.860156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.536752 (E_RNA) where: Base-Base interactions energy: -495.797 where: short stacking energy: -200.009 Base-Backbone interact. energy: -1.612 local terms energy: -202.128379 where: bonds (distance) C4'-P energy: -41.063 bonds (distance) P-C4' energy: -47.689 flat angles C4'-P-C4' energy: -36.458 flat angles P-C4'-P energy: -31.888 tors. eta vs tors. theta energy: -45.032 Dist. restrs. and SS energy: 1.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -666.034719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.034719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.809118 (E_RNA) where: Base-Base interactions energy: -458.855 where: short stacking energy: -178.325 Base-Backbone interact. energy: -0.353 local terms energy: -207.600256 where: bonds (distance) C4'-P energy: -40.292 bonds (distance) P-C4' energy: -40.845 flat angles C4'-P-C4' energy: -50.037 flat angles P-C4'-P energy: -35.301 tors. eta vs tors. theta energy: -41.125 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -696.783005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.783005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.902218 (E_RNA) where: Base-Base interactions energy: -506.563 where: short stacking energy: -205.845 Base-Backbone interact. energy: -0.222 local terms energy: -191.116756 where: bonds (distance) C4'-P energy: -38.085 bonds (distance) P-C4' energy: -39.154 flat angles C4'-P-C4' energy: -34.294 flat angles P-C4'-P energy: -29.112 tors. eta vs tors. theta energy: -50.471 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -889.383411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.383411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.176938 (E_RNA) where: Base-Base interactions energy: -628.044 where: short stacking energy: -244.825 Base-Backbone interact. energy: -0.851 local terms energy: -261.282299 where: bonds (distance) C4'-P energy: -45.855 bonds (distance) P-C4' energy: -46.242 flat angles C4'-P-C4' energy: -59.764 flat angles P-C4'-P energy: -44.188 tors. eta vs tors. theta energy: -65.232 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -887.021354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.021354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.050702 (E_RNA) where: Base-Base interactions energy: -641.920 where: short stacking energy: -259.014 Base-Backbone interact. energy: -0.930 local terms energy: -245.200904 where: bonds (distance) C4'-P energy: -47.569 bonds (distance) P-C4' energy: -49.884 flat angles C4'-P-C4' energy: -52.522 flat angles P-C4'-P energy: -33.702 tors. eta vs tors. theta energy: -61.525 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -862.587088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.587088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.326138 (E_RNA) where: Base-Base interactions energy: -606.630 where: short stacking energy: -255.515 Base-Backbone interact. energy: -0.761 local terms energy: -255.934597 where: bonds (distance) C4'-P energy: -45.851 bonds (distance) P-C4' energy: -47.368 flat angles C4'-P-C4' energy: -58.471 flat angles P-C4'-P energy: -34.852 tors. eta vs tors. theta energy: -69.393 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -837.466740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.466740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.415597 (E_RNA) where: Base-Base interactions energy: -594.349 where: short stacking energy: -247.600 Base-Backbone interact. energy: -0.692 local terms energy: -243.374589 where: bonds (distance) C4'-P energy: -42.591 bonds (distance) P-C4' energy: -47.818 flat angles C4'-P-C4' energy: -52.018 flat angles P-C4'-P energy: -36.824 tors. eta vs tors. theta energy: -64.122 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -807.368210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.368210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.134643 (E_RNA) where: Base-Base interactions energy: -571.135 where: short stacking energy: -222.804 Base-Backbone interact. energy: 1.275 local terms energy: -238.274480 where: bonds (distance) C4'-P energy: -48.884 bonds (distance) P-C4' energy: -49.606 flat angles C4'-P-C4' energy: -47.985 flat angles P-C4'-P energy: -35.225 tors. eta vs tors. theta energy: -56.576 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -750.812428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.812428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.191892 (E_RNA) where: Base-Base interactions energy: -525.824 where: short stacking energy: -220.572 Base-Backbone interact. energy: -1.227 local terms energy: -224.140457 where: bonds (distance) C4'-P energy: -43.294 bonds (distance) P-C4' energy: -39.597 flat angles C4'-P-C4' energy: -49.334 flat angles P-C4'-P energy: -38.413 tors. eta vs tors. theta energy: -53.502 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -728.204792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.204792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.529263 (E_RNA) where: Base-Base interactions energy: -511.964 where: short stacking energy: -215.820 Base-Backbone interact. energy: 0.398 local terms energy: -217.963295 where: bonds (distance) C4'-P energy: -37.041 bonds (distance) P-C4' energy: -38.613 flat angles C4'-P-C4' energy: -52.667 flat angles P-C4'-P energy: -35.541 tors. eta vs tors. theta energy: -54.101 Dist. restrs. and SS energy: 1.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -713.004038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.004038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.843547 (E_RNA) where: Base-Base interactions energy: -508.960 where: short stacking energy: -209.912 Base-Backbone interact. energy: -0.375 local terms energy: -204.508607 where: bonds (distance) C4'-P energy: -41.649 bonds (distance) P-C4' energy: -38.512 flat angles C4'-P-C4' energy: -46.085 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -54.103 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -706.994614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.994614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.697940 (E_RNA) where: Base-Base interactions energy: -498.696 where: short stacking energy: -193.072 Base-Backbone interact. energy: -0.203 local terms energy: -208.799019 where: bonds (distance) C4'-P energy: -46.440 bonds (distance) P-C4' energy: -41.423 flat angles C4'-P-C4' energy: -46.127 flat angles P-C4'-P energy: -27.116 tors. eta vs tors. theta energy: -47.694 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -678.948419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.948419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.453579 (E_RNA) where: Base-Base interactions energy: -490.802 where: short stacking energy: -199.115 Base-Backbone interact. energy: -1.001 local terms energy: -187.650715 where: bonds (distance) C4'-P energy: -29.681 bonds (distance) P-C4' energy: -46.707 flat angles C4'-P-C4' energy: -35.041 flat angles P-C4'-P energy: -37.864 tors. eta vs tors. theta energy: -38.357 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -899.332528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.332528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.749336 (E_RNA) where: Base-Base interactions energy: -656.844 where: short stacking energy: -270.970 Base-Backbone interact. energy: -1.209 local terms energy: -242.696501 where: bonds (distance) C4'-P energy: -44.156 bonds (distance) P-C4' energy: -46.259 flat angles C4'-P-C4' energy: -53.676 flat angles P-C4'-P energy: -32.954 tors. eta vs tors. theta energy: -65.651 Dist. restrs. and SS energy: 1.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -876.777437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.777437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.544541 (E_RNA) where: Base-Base interactions energy: -612.829 where: short stacking energy: -258.842 Base-Backbone interact. energy: 0.907 local terms energy: -266.621916 where: bonds (distance) C4'-P energy: -50.078 bonds (distance) P-C4' energy: -53.703 flat angles C4'-P-C4' energy: -58.317 flat angles P-C4'-P energy: -39.062 tors. eta vs tors. theta energy: -65.462 Dist. restrs. and SS energy: 1.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -853.601760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.601760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.361146 (E_RNA) where: Base-Base interactions energy: -608.826 where: short stacking energy: -240.024 Base-Backbone interact. energy: -1.323 local terms energy: -244.212628 where: bonds (distance) C4'-P energy: -47.898 bonds (distance) P-C4' energy: -47.704 flat angles C4'-P-C4' energy: -48.687 flat angles P-C4'-P energy: -37.246 tors. eta vs tors. theta energy: -62.677 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -828.213096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.213096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.130070 (E_RNA) where: Base-Base interactions energy: -593.726 where: short stacking energy: -242.475 Base-Backbone interact. energy: -0.890 local terms energy: -234.514327 where: bonds (distance) C4'-P energy: -43.944 bonds (distance) P-C4' energy: -51.519 flat angles C4'-P-C4' energy: -45.735 flat angles P-C4'-P energy: -29.164 tors. eta vs tors. theta energy: -64.152 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -825.226977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.226977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.567865 (E_RNA) where: Base-Base interactions energy: -593.732 where: short stacking energy: -240.800 Base-Backbone interact. energy: -0.675 local terms energy: -232.161061 where: bonds (distance) C4'-P energy: -42.205 bonds (distance) P-C4' energy: -37.349 flat angles C4'-P-C4' energy: -57.147 flat angles P-C4'-P energy: -35.388 tors. eta vs tors. theta energy: -60.072 Dist. restrs. and SS energy: 1.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -771.420334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.420334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.233538 (E_RNA) where: Base-Base interactions energy: -546.658 where: short stacking energy: -221.063 Base-Backbone interact. energy: -0.100 local terms energy: -225.475455 where: bonds (distance) C4'-P energy: -39.152 bonds (distance) P-C4' energy: -51.815 flat angles C4'-P-C4' energy: -50.727 flat angles P-C4'-P energy: -31.881 tors. eta vs tors. theta energy: -51.901 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -726.813126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.813126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.947093 (E_RNA) where: Base-Base interactions energy: -501.091 where: short stacking energy: -207.987 Base-Backbone interact. energy: -1.689 local terms energy: -226.166603 where: bonds (distance) C4'-P energy: -39.739 bonds (distance) P-C4' energy: -45.131 flat angles C4'-P-C4' energy: -50.239 flat angles P-C4'-P energy: -32.428 tors. eta vs tors. theta energy: -58.630 Dist. restrs. and SS energy: 2.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -721.092489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.092489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.511912 (E_RNA) where: Base-Base interactions energy: -519.529 where: short stacking energy: -205.624 Base-Backbone interact. energy: -1.120 local terms energy: -201.863007 where: bonds (distance) C4'-P energy: -32.778 bonds (distance) P-C4' energy: -43.928 flat angles C4'-P-C4' energy: -47.660 flat angles P-C4'-P energy: -31.978 tors. eta vs tors. theta energy: -45.519 Dist. restrs. and SS energy: 1.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -702.529020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.529020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.817573 (E_RNA) where: Base-Base interactions energy: -488.884 where: short stacking energy: -194.606 Base-Backbone interact. energy: -1.440 local terms energy: -214.494012 where: bonds (distance) C4'-P energy: -40.926 bonds (distance) P-C4' energy: -42.571 flat angles C4'-P-C4' energy: -46.150 flat angles P-C4'-P energy: -33.895 tors. eta vs tors. theta energy: -50.952 Dist. restrs. and SS energy: 2.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -693.684835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.684835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.902364 (E_RNA) where: Base-Base interactions energy: -501.535 where: short stacking energy: -207.680 Base-Backbone interact. energy: -0.747 local terms energy: -192.620456 where: bonds (distance) C4'-P energy: -29.316 bonds (distance) P-C4' energy: -45.034 flat angles C4'-P-C4' energy: -47.572 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -49.042 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -879.232686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.232686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.370896 (E_RNA) where: Base-Base interactions energy: -611.986 where: short stacking energy: -272.311 Base-Backbone interact. energy: -1.823 local terms energy: -265.561818 where: bonds (distance) C4'-P energy: -51.719 bonds (distance) P-C4' energy: -45.722 flat angles C4'-P-C4' energy: -57.763 flat angles P-C4'-P energy: -38.355 tors. eta vs tors. theta energy: -72.002 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -895.585367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.585367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.061297 (E_RNA) where: Base-Base interactions energy: -653.729 where: short stacking energy: -258.513 Base-Backbone interact. energy: -2.085 local terms energy: -240.247542 where: bonds (distance) C4'-P energy: -35.143 bonds (distance) P-C4' energy: -48.184 flat angles C4'-P-C4' energy: -54.067 flat angles P-C4'-P energy: -38.763 tors. eta vs tors. theta energy: -64.091 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -852.314589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.314589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.760854 (E_RNA) where: Base-Base interactions energy: -612.050 where: short stacking energy: -247.065 Base-Backbone interact. energy: -0.494 local terms energy: -240.216777 where: bonds (distance) C4'-P energy: -54.818 bonds (distance) P-C4' energy: -41.149 flat angles C4'-P-C4' energy: -51.646 flat angles P-C4'-P energy: -27.794 tors. eta vs tors. theta energy: -64.809 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -816.099317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.099317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.827317 (E_RNA) where: Base-Base interactions energy: -561.143 where: short stacking energy: -219.260 Base-Backbone interact. energy: -1.426 local terms energy: -254.258236 where: bonds (distance) C4'-P energy: -49.555 bonds (distance) P-C4' energy: -54.666 flat angles C4'-P-C4' energy: -51.095 flat angles P-C4'-P energy: -33.114 tors. eta vs tors. theta energy: -65.828 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -777.646755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.646755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.367986 (E_RNA) where: Base-Base interactions energy: -560.967 where: short stacking energy: -225.185 Base-Backbone interact. energy: -1.673 local terms energy: -215.727292 where: bonds (distance) C4'-P energy: -43.168 bonds (distance) P-C4' energy: -43.080 flat angles C4'-P-C4' energy: -45.594 flat angles P-C4'-P energy: -30.506 tors. eta vs tors. theta energy: -53.379 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -793.068733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.068733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.538491 (E_RNA) where: Base-Base interactions energy: -562.355 where: short stacking energy: -229.572 Base-Backbone interact. energy: -3.490 local terms energy: -227.693575 where: bonds (distance) C4'-P energy: -44.000 bonds (distance) P-C4' energy: -42.420 flat angles C4'-P-C4' energy: -48.076 flat angles P-C4'-P energy: -38.680 tors. eta vs tors. theta energy: -54.518 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -743.926245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.926245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.632107 (E_RNA) where: Base-Base interactions energy: -516.206 where: short stacking energy: -199.995 Base-Backbone interact. energy: -1.176 local terms energy: -227.250026 where: bonds (distance) C4'-P energy: -44.902 bonds (distance) P-C4' energy: -51.386 flat angles C4'-P-C4' energy: -44.809 flat angles P-C4'-P energy: -36.880 tors. eta vs tors. theta energy: -49.274 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -698.331399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.331399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.008720 (E_RNA) where: Base-Base interactions energy: -507.560 where: short stacking energy: -200.808 Base-Backbone interact. energy: -0.554 local terms energy: -190.894714 where: bonds (distance) C4'-P energy: -39.026 bonds (distance) P-C4' energy: -34.745 flat angles C4'-P-C4' energy: -43.900 flat angles P-C4'-P energy: -29.747 tors. eta vs tors. theta energy: -43.477 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -688.651412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.651412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.213732 (E_RNA) where: Base-Base interactions energy: -477.102 where: short stacking energy: -189.322 Base-Backbone interact. energy: 1.610 local terms energy: -214.721765 where: bonds (distance) C4'-P energy: -42.977 bonds (distance) P-C4' energy: -46.774 flat angles C4'-P-C4' energy: -50.413 flat angles P-C4'-P energy: -25.851 tors. eta vs tors. theta energy: -48.706 Dist. restrs. and SS energy: 1.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -693.997906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.997906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.896272 (E_RNA) where: Base-Base interactions energy: -505.095 where: short stacking energy: -201.058 Base-Backbone interact. energy: -0.003 local terms energy: -190.798604 where: bonds (distance) C4'-P energy: -41.505 bonds (distance) P-C4' energy: -38.246 flat angles C4'-P-C4' energy: -51.358 flat angles P-C4'-P energy: -15.894 tors. eta vs tors. theta energy: -43.796 Dist. restrs. and SS energy: 1.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -898.280672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.280672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.807435 (E_RNA) where: Base-Base interactions energy: -644.562 where: short stacking energy: -275.894 Base-Backbone interact. energy: -0.381 local terms energy: -253.863635 where: bonds (distance) C4'-P energy: -46.630 bonds (distance) P-C4' energy: -39.295 flat angles C4'-P-C4' energy: -58.513 flat angles P-C4'-P energy: -37.032 tors. eta vs tors. theta energy: -72.393 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -887.786247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.786247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.204281 (E_RNA) where: Base-Base interactions energy: -646.125 where: short stacking energy: -262.065 Base-Backbone interact. energy: -0.643 local terms energy: -242.436122 where: bonds (distance) C4'-P energy: -46.947 bonds (distance) P-C4' energy: -46.455 flat angles C4'-P-C4' energy: -51.464 flat angles P-C4'-P energy: -36.840 tors. eta vs tors. theta energy: -60.730 Dist. restrs. and SS energy: 1.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -843.230875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.230875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.349359 (E_RNA) where: Base-Base interactions energy: -593.337 where: short stacking energy: -262.125 Base-Backbone interact. energy: -0.768 local terms energy: -250.244528 where: bonds (distance) C4'-P energy: -39.022 bonds (distance) P-C4' energy: -50.245 flat angles C4'-P-C4' energy: -50.541 flat angles P-C4'-P energy: -44.536 tors. eta vs tors. theta energy: -65.900 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -824.418266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.418266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.706436 (E_RNA) where: Base-Base interactions energy: -579.230 where: short stacking energy: -229.282 Base-Backbone interact. energy: 0.962 local terms energy: -246.437792 where: bonds (distance) C4'-P energy: -41.505 bonds (distance) P-C4' energy: -50.486 flat angles C4'-P-C4' energy: -53.451 flat angles P-C4'-P energy: -38.176 tors. eta vs tors. theta energy: -62.820 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -773.688751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.688751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.175142 (E_RNA) where: Base-Base interactions energy: -539.035 where: short stacking energy: -220.281 Base-Backbone interact. energy: -1.241 local terms energy: -233.899631 where: bonds (distance) C4'-P energy: -46.018 bonds (distance) P-C4' energy: -50.636 flat angles C4'-P-C4' energy: -53.012 flat angles P-C4'-P energy: -31.203 tors. eta vs tors. theta energy: -53.032 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -773.126621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.126621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.927754 (E_RNA) where: Base-Base interactions energy: -556.256 where: short stacking energy: -219.938 Base-Backbone interact. energy: -1.216 local terms energy: -216.455171 where: bonds (distance) C4'-P energy: -37.634 bonds (distance) P-C4' energy: -39.008 flat angles C4'-P-C4' energy: -51.207 flat angles P-C4'-P energy: -33.464 tors. eta vs tors. theta energy: -55.143 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -736.275422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.275422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.072801 (E_RNA) where: Base-Base interactions energy: -535.896 where: short stacking energy: -221.692 Base-Backbone interact. energy: 1.815 local terms energy: -203.991741 where: bonds (distance) C4'-P energy: -46.200 bonds (distance) P-C4' energy: -35.692 flat angles C4'-P-C4' energy: -45.950 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -50.806 Dist. restrs. and SS energy: 1.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -702.635003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.635003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.772487 (E_RNA) where: Base-Base interactions energy: -502.870 where: short stacking energy: -199.317 Base-Backbone interact. energy: -0.586 local terms energy: -199.316622 where: bonds (distance) C4'-P energy: -31.916 bonds (distance) P-C4' energy: -46.514 flat angles C4'-P-C4' energy: -47.650 flat angles P-C4'-P energy: -26.033 tors. eta vs tors. theta energy: -47.204 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -693.959191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.959191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.323077 (E_RNA) where: Base-Base interactions energy: -499.447 where: short stacking energy: -194.032 Base-Backbone interact. energy: 1.068 local terms energy: -195.943581 where: bonds (distance) C4'-P energy: -39.337 bonds (distance) P-C4' energy: -39.351 flat angles C4'-P-C4' energy: -44.425 flat angles P-C4'-P energy: -28.799 tors. eta vs tors. theta energy: -44.031 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -688.132266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.132266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.946521 (E_RNA) where: Base-Base interactions energy: -492.385 where: short stacking energy: -194.127 Base-Backbone interact. energy: 0.152 local terms energy: -196.713698 where: bonds (distance) C4'-P energy: -39.028 bonds (distance) P-C4' energy: -46.419 flat angles C4'-P-C4' energy: -47.085 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -42.240 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -873.988531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.988531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.344310 (E_RNA) where: Base-Base interactions energy: -625.558 where: short stacking energy: -255.490 Base-Backbone interact. energy: 0.067 local terms energy: -248.854144 where: bonds (distance) C4'-P energy: -49.776 bonds (distance) P-C4' energy: -50.662 flat angles C4'-P-C4' energy: -53.847 flat angles P-C4'-P energy: -32.666 tors. eta vs tors. theta energy: -61.904 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -865.586508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.586508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.157583 (E_RNA) where: Base-Base interactions energy: -619.865 where: short stacking energy: -264.078 Base-Backbone interact. energy: -2.064 local terms energy: -244.229409 where: bonds (distance) C4'-P energy: -36.896 bonds (distance) P-C4' energy: -49.334 flat angles C4'-P-C4' energy: -54.986 flat angles P-C4'-P energy: -36.336 tors. eta vs tors. theta energy: -66.678 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -865.286375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.286375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.417816 (E_RNA) where: Base-Base interactions energy: -616.613 where: short stacking energy: -255.824 Base-Backbone interact. energy: 1.105 local terms energy: -250.909618 where: bonds (distance) C4'-P energy: -43.307 bonds (distance) P-C4' energy: -48.132 flat angles C4'-P-C4' energy: -51.238 flat angles P-C4'-P energy: -37.116 tors. eta vs tors. theta energy: -71.116 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -818.942585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.942585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.723654 (E_RNA) where: Base-Base interactions energy: -571.700 where: short stacking energy: -241.848 Base-Backbone interact. energy: 0.072 local terms energy: -248.095359 where: bonds (distance) C4'-P energy: -46.698 bonds (distance) P-C4' energy: -47.942 flat angles C4'-P-C4' energy: -54.193 flat angles P-C4'-P energy: -39.302 tors. eta vs tors. theta energy: -59.962 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -817.713002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.713002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.045234 (E_RNA) where: Base-Base interactions energy: -586.952 where: short stacking energy: -246.193 Base-Backbone interact. energy: -0.413 local terms energy: -230.680657 where: bonds (distance) C4'-P energy: -36.944 bonds (distance) P-C4' energy: -49.076 flat angles C4'-P-C4' energy: -52.189 flat angles P-C4'-P energy: -29.609 tors. eta vs tors. theta energy: -62.862 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -797.932285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.932285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.522953 (E_RNA) where: Base-Base interactions energy: -563.209 where: short stacking energy: -232.447 Base-Backbone interact. energy: -1.716 local terms energy: -233.597829 where: bonds (distance) C4'-P energy: -43.223 bonds (distance) P-C4' energy: -46.942 flat angles C4'-P-C4' energy: -45.460 flat angles P-C4'-P energy: -38.444 tors. eta vs tors. theta energy: -59.529 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -730.642591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.642591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.246209 (E_RNA) where: Base-Base interactions energy: -541.639 where: short stacking energy: -206.428 Base-Backbone interact. energy: -2.018 local terms energy: -187.589302 where: bonds (distance) C4'-P energy: -32.454 bonds (distance) P-C4' energy: -43.696 flat angles C4'-P-C4' energy: -44.908 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -42.615 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -726.902861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.902861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.999975 (E_RNA) where: Base-Base interactions energy: -537.097 where: short stacking energy: -195.772 Base-Backbone interact. energy: -1.958 local terms energy: -188.944178 where: bonds (distance) C4'-P energy: -37.564 bonds (distance) P-C4' energy: -33.087 flat angles C4'-P-C4' energy: -47.657 flat angles P-C4'-P energy: -26.543 tors. eta vs tors. theta energy: -44.093 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -740.547469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.547469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.417542 (E_RNA) where: Base-Base interactions energy: -526.723 where: short stacking energy: -227.181 Base-Backbone interact. energy: -0.501 local terms energy: -214.193882 where: bonds (distance) C4'-P energy: -37.346 bonds (distance) P-C4' energy: -45.841 flat angles C4'-P-C4' energy: -43.416 flat angles P-C4'-P energy: -28.493 tors. eta vs tors. theta energy: -59.098 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -664.328127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.328127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.419878 (E_RNA) where: Base-Base interactions energy: -486.494 where: short stacking energy: -193.998 Base-Backbone interact. energy: -1.168 local terms energy: -179.757752 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -37.657 flat angles C4'-P-C4' energy: -42.055 flat angles P-C4'-P energy: -28.106 tors. eta vs tors. theta energy: -46.483 Dist. restrs. and SS energy: 3.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -882.636210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.636210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.663980 (E_RNA) where: Base-Base interactions energy: -620.241 where: short stacking energy: -265.546 Base-Backbone interact. energy: -0.331 local terms energy: -263.091832 where: bonds (distance) C4'-P energy: -42.726 bonds (distance) P-C4' energy: -49.978 flat angles C4'-P-C4' energy: -55.256 flat angles P-C4'-P energy: -39.562 tors. eta vs tors. theta energy: -75.569 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -891.133569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.133569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.856552 (E_RNA) where: Base-Base interactions energy: -626.339 where: short stacking energy: -264.389 Base-Backbone interact. energy: -0.262 local terms energy: -265.255943 where: bonds (distance) C4'-P energy: -49.280 bonds (distance) P-C4' energy: -45.776 flat angles C4'-P-C4' energy: -60.463 flat angles P-C4'-P energy: -39.282 tors. eta vs tors. theta energy: -70.455 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -839.928421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.928421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.368696 (E_RNA) where: Base-Base interactions energy: -592.348 where: short stacking energy: -253.338 Base-Backbone interact. energy: -0.930 local terms energy: -247.090155 where: bonds (distance) C4'-P energy: -50.310 bonds (distance) P-C4' energy: -50.773 flat angles C4'-P-C4' energy: -49.857 flat angles P-C4'-P energy: -30.198 tors. eta vs tors. theta energy: -65.951 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -820.695106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.695106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.298008 (E_RNA) where: Base-Base interactions energy: -592.368 where: short stacking energy: -243.766 Base-Backbone interact. energy: -1.100 local terms energy: -227.830047 where: bonds (distance) C4'-P energy: -42.405 bonds (distance) P-C4' energy: -43.705 flat angles C4'-P-C4' energy: -52.723 flat angles P-C4'-P energy: -36.980 tors. eta vs tors. theta energy: -52.017 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -791.662677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.662677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.216021 (E_RNA) where: Base-Base interactions energy: -557.427 where: short stacking energy: -219.191 Base-Backbone interact. energy: -2.070 local terms energy: -234.718730 where: bonds (distance) C4'-P energy: -37.930 bonds (distance) P-C4' energy: -57.223 flat angles C4'-P-C4' energy: -52.065 flat angles P-C4'-P energy: -34.050 tors. eta vs tors. theta energy: -53.451 Dist. restrs. and SS energy: 2.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -771.484971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.484971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.063271 (E_RNA) where: Base-Base interactions energy: -563.116 where: short stacking energy: -226.257 Base-Backbone interact. energy: 5.369 local terms energy: -214.315559 where: bonds (distance) C4'-P energy: -42.884 bonds (distance) P-C4' energy: -46.307 flat angles C4'-P-C4' energy: -45.980 flat angles P-C4'-P energy: -31.787 tors. eta vs tors. theta energy: -47.357 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -767.121497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.121497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.452361 (E_RNA) where: Base-Base interactions energy: -544.442 where: short stacking energy: -219.159 Base-Backbone interact. energy: -1.966 local terms energy: -221.044231 where: bonds (distance) C4'-P energy: -46.662 bonds (distance) P-C4' energy: -41.682 flat angles C4'-P-C4' energy: -51.790 flat angles P-C4'-P energy: -33.086 tors. eta vs tors. theta energy: -47.825 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -713.260290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.260290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.572508 (E_RNA) where: Base-Base interactions energy: -503.717 where: short stacking energy: -200.554 Base-Backbone interact. energy: -0.655 local terms energy: -209.200647 where: bonds (distance) C4'-P energy: -43.468 bonds (distance) P-C4' energy: -40.664 flat angles C4'-P-C4' energy: -54.886 flat angles P-C4'-P energy: -26.209 tors. eta vs tors. theta energy: -43.973 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -704.862199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.862199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.638077 (E_RNA) where: Base-Base interactions energy: -499.078 where: short stacking energy: -212.911 Base-Backbone interact. energy: -1.617 local terms energy: -206.942363 where: bonds (distance) C4'-P energy: -40.011 bonds (distance) P-C4' energy: -43.437 flat angles C4'-P-C4' energy: -41.290 flat angles P-C4'-P energy: -29.898 tors. eta vs tors. theta energy: -52.306 Dist. restrs. and SS energy: 2.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -701.771640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.771640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.661320 (E_RNA) where: Base-Base interactions energy: -503.110 where: short stacking energy: -204.478 Base-Backbone interact. energy: 1.805 local terms energy: -201.356671 where: bonds (distance) C4'-P energy: -32.344 bonds (distance) P-C4' energy: -46.343 flat angles C4'-P-C4' energy: -42.702 flat angles P-C4'-P energy: -36.013 tors. eta vs tors. theta energy: -43.955 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -880.216822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.216822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.622396 (E_RNA) where: Base-Base interactions energy: -611.066 where: short stacking energy: -279.205 Base-Backbone interact. energy: -0.335 local terms energy: -269.221982 where: bonds (distance) C4'-P energy: -48.125 bonds (distance) P-C4' energy: -46.517 flat angles C4'-P-C4' energy: -56.473 flat angles P-C4'-P energy: -38.964 tors. eta vs tors. theta energy: -79.143 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -865.560359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.560359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.244558 (E_RNA) where: Base-Base interactions energy: -616.742 where: short stacking energy: -258.980 Base-Backbone interact. energy: 0.954 local terms energy: -251.456180 where: bonds (distance) C4'-P energy: -45.298 bonds (distance) P-C4' energy: -51.752 flat angles C4'-P-C4' energy: -46.519 flat angles P-C4'-P energy: -38.498 tors. eta vs tors. theta energy: -69.390 Dist. restrs. and SS energy: 1.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -822.185996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.185996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.076847 (E_RNA) where: Base-Base interactions energy: -587.798 where: short stacking energy: -237.371 Base-Backbone interact. energy: -0.515 local terms energy: -235.763363 where: bonds (distance) C4'-P energy: -47.785 bonds (distance) P-C4' energy: -46.820 flat angles C4'-P-C4' energy: -48.526 flat angles P-C4'-P energy: -35.306 tors. eta vs tors. theta energy: -57.326 Dist. restrs. and SS energy: 1.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -828.674722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.674722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.910049 (E_RNA) where: Base-Base interactions energy: -589.325 where: short stacking energy: -237.335 Base-Backbone interact. energy: -0.806 local terms energy: -238.778937 where: bonds (distance) C4'-P energy: -41.952 bonds (distance) P-C4' energy: -37.744 flat angles C4'-P-C4' energy: -52.181 flat angles P-C4'-P energy: -40.765 tors. eta vs tors. theta energy: -66.138 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -800.404312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.404312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.290549 (E_RNA) where: Base-Base interactions energy: -563.959 where: short stacking energy: -231.420 Base-Backbone interact. energy: -0.510 local terms energy: -236.821055 where: bonds (distance) C4'-P energy: -41.789 bonds (distance) P-C4' energy: -49.857 flat angles C4'-P-C4' energy: -48.607 flat angles P-C4'-P energy: -36.405 tors. eta vs tors. theta energy: -60.163 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -774.603843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.603843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.191035 (E_RNA) where: Base-Base interactions energy: -557.381 where: short stacking energy: -212.679 Base-Backbone interact. energy: -2.584 local terms energy: -215.226232 where: bonds (distance) C4'-P energy: -42.632 bonds (distance) P-C4' energy: -39.359 flat angles C4'-P-C4' energy: -55.311 flat angles P-C4'-P energy: -35.292 tors. eta vs tors. theta energy: -42.633 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -757.206303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.206303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.890557 (E_RNA) where: Base-Base interactions energy: -551.983 where: short stacking energy: -207.256 Base-Backbone interact. energy: -0.725 local terms energy: -205.181734 where: bonds (distance) C4'-P energy: -38.167 bonds (distance) P-C4' energy: -38.928 flat angles C4'-P-C4' energy: -45.787 flat angles P-C4'-P energy: -32.238 tors. eta vs tors. theta energy: -50.061 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -719.930108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.930108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.019694 (E_RNA) where: Base-Base interactions energy: -513.913 where: short stacking energy: -202.598 Base-Backbone interact. energy: -0.987 local terms energy: -205.119587 where: bonds (distance) C4'-P energy: -36.993 bonds (distance) P-C4' energy: -49.362 flat angles C4'-P-C4' energy: -41.704 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -52.766 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -687.603119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.603119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.607260 (E_RNA) where: Base-Base interactions energy: -487.803 where: short stacking energy: -188.924 Base-Backbone interact. energy: -0.778 local terms energy: -200.026748 where: bonds (distance) C4'-P energy: -42.557 bonds (distance) P-C4' energy: -50.053 flat angles C4'-P-C4' energy: -46.624 flat angles P-C4'-P energy: -27.022 tors. eta vs tors. theta energy: -33.770 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -686.826383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.826383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.377733 (E_RNA) where: Base-Base interactions energy: -483.393 where: short stacking energy: -198.268 Base-Backbone interact. energy: -1.684 local terms energy: -202.301152 where: bonds (distance) C4'-P energy: -38.823 bonds (distance) P-C4' energy: -41.700 flat angles C4'-P-C4' energy: -41.886 flat angles P-C4'-P energy: -26.664 tors. eta vs tors. theta energy: -53.228 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -872.746794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.746794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.652334 (E_RNA) where: Base-Base interactions energy: -615.127 where: short stacking energy: -246.943 Base-Backbone interact. energy: -0.557 local terms energy: -258.967666 where: bonds (distance) C4'-P energy: -51.545 bonds (distance) P-C4' energy: -48.789 flat angles C4'-P-C4' energy: -48.443 flat angles P-C4'-P energy: -40.631 tors. eta vs tors. theta energy: -69.560 Dist. restrs. and SS energy: 1.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -861.404429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.404429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.001912 (E_RNA) where: Base-Base interactions energy: -601.908 where: short stacking energy: -258.066 Base-Backbone interact. energy: 1.684 local terms energy: -261.778166 where: bonds (distance) C4'-P energy: -48.946 bonds (distance) P-C4' energy: -51.291 flat angles C4'-P-C4' energy: -55.674 flat angles P-C4'-P energy: -38.856 tors. eta vs tors. theta energy: -67.010 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -823.932280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.932280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.282304 (E_RNA) where: Base-Base interactions energy: -591.614 where: short stacking energy: -215.996 Base-Backbone interact. energy: -1.218 local terms energy: -231.450364 where: bonds (distance) C4'-P energy: -43.500 bonds (distance) P-C4' energy: -41.127 flat angles C4'-P-C4' energy: -50.874 flat angles P-C4'-P energy: -40.558 tors. eta vs tors. theta energy: -55.391 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -818.933597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.933597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.097216 (E_RNA) where: Base-Base interactions energy: -565.378 where: short stacking energy: -243.069 Base-Backbone interact. energy: -1.286 local terms energy: -252.433846 where: bonds (distance) C4'-P energy: -44.862 bonds (distance) P-C4' energy: -55.883 flat angles C4'-P-C4' energy: -52.598 flat angles P-C4'-P energy: -36.832 tors. eta vs tors. theta energy: -62.259 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -823.325457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.325457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.078368 (E_RNA) where: Base-Base interactions energy: -582.826 where: short stacking energy: -231.878 Base-Backbone interact. energy: -0.139 local terms energy: -241.113443 where: bonds (distance) C4'-P energy: -51.778 bonds (distance) P-C4' energy: -45.713 flat angles C4'-P-C4' energy: -44.451 flat angles P-C4'-P energy: -33.777 tors. eta vs tors. theta energy: -65.395 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -781.799501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.799501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.920649 (E_RNA) where: Base-Base interactions energy: -554.293 where: short stacking energy: -215.575 Base-Backbone interact. energy: -0.830 local terms energy: -228.797781 where: bonds (distance) C4'-P energy: -43.053 bonds (distance) P-C4' energy: -43.348 flat angles C4'-P-C4' energy: -50.042 flat angles P-C4'-P energy: -40.783 tors. eta vs tors. theta energy: -51.572 Dist. restrs. and SS energy: 2.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -779.495259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.495259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.443519 (E_RNA) where: Base-Base interactions energy: -558.321 where: short stacking energy: -204.641 Base-Backbone interact. energy: -0.831 local terms energy: -221.291326 where: bonds (distance) C4'-P energy: -46.585 bonds (distance) P-C4' energy: -48.825 flat angles C4'-P-C4' energy: -44.272 flat angles P-C4'-P energy: -31.603 tors. eta vs tors. theta energy: -50.007 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -691.709121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.709121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.081118 (E_RNA) where: Base-Base interactions energy: -494.245 where: short stacking energy: -190.018 Base-Backbone interact. energy: 0.055 local terms energy: -197.890886 where: bonds (distance) C4'-P energy: -45.384 bonds (distance) P-C4' energy: -43.443 flat angles C4'-P-C4' energy: -41.638 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -43.374 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -708.018358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.018358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.486846 (E_RNA) where: Base-Base interactions energy: -506.758 where: short stacking energy: -202.461 Base-Backbone interact. energy: 1.674 local terms energy: -203.402716 where: bonds (distance) C4'-P energy: -30.381 bonds (distance) P-C4' energy: -49.103 flat angles C4'-P-C4' energy: -52.470 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -47.818 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -674.318404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.318404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.149461 (E_RNA) where: Base-Base interactions energy: -488.365 where: short stacking energy: -185.671 Base-Backbone interact. energy: -0.530 local terms energy: -186.254523 where: bonds (distance) C4'-P energy: -36.878 bonds (distance) P-C4' energy: -47.375 flat angles C4'-P-C4' energy: -42.869 flat angles P-C4'-P energy: -21.492 tors. eta vs tors. theta energy: -37.641 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -887.224247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.224247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.841180 (E_RNA) where: Base-Base interactions energy: -635.891 where: short stacking energy: -255.448 Base-Backbone interact. energy: -0.138 local terms energy: -251.812926 where: bonds (distance) C4'-P energy: -48.212 bonds (distance) P-C4' energy: -46.921 flat angles C4'-P-C4' energy: -54.902 flat angles P-C4'-P energy: -32.860 tors. eta vs tors. theta energy: -68.918 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -879.201909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.201909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.143018 (E_RNA) where: Base-Base interactions energy: -627.355 where: short stacking energy: -267.540 Base-Backbone interact. energy: -1.561 local terms energy: -251.226953 where: bonds (distance) C4'-P energy: -45.535 bonds (distance) P-C4' energy: -43.647 flat angles C4'-P-C4' energy: -55.656 flat angles P-C4'-P energy: -34.812 tors. eta vs tors. theta energy: -71.576 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -850.795231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.795231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.973069 (E_RNA) where: Base-Base interactions energy: -593.496 where: short stacking energy: -253.818 Base-Backbone interact. energy: -0.648 local terms energy: -256.830002 where: bonds (distance) C4'-P energy: -49.753 bonds (distance) P-C4' energy: -51.933 flat angles C4'-P-C4' energy: -59.102 flat angles P-C4'-P energy: -31.548 tors. eta vs tors. theta energy: -64.493 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -803.676311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.676311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.282234 (E_RNA) where: Base-Base interactions energy: -580.894 where: short stacking energy: -234.555 Base-Backbone interact. energy: -1.569 local terms energy: -221.818819 where: bonds (distance) C4'-P energy: -41.702 bonds (distance) P-C4' energy: -41.973 flat angles C4'-P-C4' energy: -49.591 flat angles P-C4'-P energy: -35.284 tors. eta vs tors. theta energy: -53.269 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -817.659893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.659893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.825410 (E_RNA) where: Base-Base interactions energy: -579.984 where: short stacking energy: -231.091 Base-Backbone interact. energy: -0.486 local terms energy: -238.355412 where: bonds (distance) C4'-P energy: -43.266 bonds (distance) P-C4' energy: -38.131 flat angles C4'-P-C4' energy: -52.668 flat angles P-C4'-P energy: -38.524 tors. eta vs tors. theta energy: -65.767 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -776.840750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.840750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.217719 (E_RNA) where: Base-Base interactions energy: -536.362 where: short stacking energy: -224.966 Base-Backbone interact. energy: -1.783 local terms energy: -240.072965 where: bonds (distance) C4'-P energy: -42.961 bonds (distance) P-C4' energy: -52.948 flat angles C4'-P-C4' energy: -47.915 flat angles P-C4'-P energy: -33.315 tors. eta vs tors. theta energy: -62.935 Dist. restrs. and SS energy: 1.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -743.321882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.321882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.150128 (E_RNA) where: Base-Base interactions energy: -519.088 where: short stacking energy: -220.559 Base-Backbone interact. energy: -2.637 local terms energy: -222.424331 where: bonds (distance) C4'-P energy: -44.599 bonds (distance) P-C4' energy: -45.462 flat angles C4'-P-C4' energy: -41.763 flat angles P-C4'-P energy: -37.829 tors. eta vs tors. theta energy: -52.772 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -723.946917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.946917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.735211 (E_RNA) where: Base-Base interactions energy: -513.055 where: short stacking energy: -217.090 Base-Backbone interact. energy: -2.426 local terms energy: -209.253763 where: bonds (distance) C4'-P energy: -39.695 bonds (distance) P-C4' energy: -44.037 flat angles C4'-P-C4' energy: -40.919 flat angles P-C4'-P energy: -27.403 tors. eta vs tors. theta energy: -57.200 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -694.836123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.836123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.244479 (E_RNA) where: Base-Base interactions energy: -502.373 where: short stacking energy: -197.588 Base-Backbone interact. energy: -0.587 local terms energy: -192.284335 where: bonds (distance) C4'-P energy: -36.779 bonds (distance) P-C4' energy: -40.615 flat angles C4'-P-C4' energy: -39.457 flat angles P-C4'-P energy: -29.088 tors. eta vs tors. theta energy: -46.345 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -675.004277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.004277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.301424 (E_RNA) where: Base-Base interactions energy: -485.342 where: short stacking energy: -187.601 Base-Backbone interact. energy: -1.182 local terms energy: -188.777878 where: bonds (distance) C4'-P energy: -38.999 bonds (distance) P-C4' energy: -41.297 flat angles C4'-P-C4' energy: -43.075 flat angles P-C4'-P energy: -25.314 tors. eta vs tors. theta energy: -40.092 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -890.639856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.639856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.443549 (E_RNA) where: Base-Base interactions energy: -626.525 where: short stacking energy: -253.990 Base-Backbone interact. energy: -1.892 local terms energy: -264.026282 where: bonds (distance) C4'-P energy: -52.561 bonds (distance) P-C4' energy: -50.481 flat angles C4'-P-C4' energy: -54.831 flat angles P-C4'-P energy: -41.094 tors. eta vs tors. theta energy: -65.060 Dist. restrs. and SS energy: 1.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -882.159802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.159802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.643262 (E_RNA) where: Base-Base interactions energy: -622.987 where: short stacking energy: -258.818 Base-Backbone interact. energy: -0.559 local terms energy: -259.097312 where: bonds (distance) C4'-P energy: -47.873 bonds (distance) P-C4' energy: -46.404 flat angles C4'-P-C4' energy: -55.554 flat angles P-C4'-P energy: -37.752 tors. eta vs tors. theta energy: -71.514 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -826.665067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.665067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.046112 (E_RNA) where: Base-Base interactions energy: -578.109 where: short stacking energy: -251.375 Base-Backbone interact. energy: -0.440 local terms energy: -248.496242 where: bonds (distance) C4'-P energy: -44.650 bonds (distance) P-C4' energy: -48.744 flat angles C4'-P-C4' energy: -51.404 flat angles P-C4'-P energy: -36.872 tors. eta vs tors. theta energy: -66.826 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -806.938556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.938556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.702009 (E_RNA) where: Base-Base interactions energy: -578.565 where: short stacking energy: -227.972 Base-Backbone interact. energy: -3.445 local terms energy: -225.691656 where: bonds (distance) C4'-P energy: -41.840 bonds (distance) P-C4' energy: -55.360 flat angles C4'-P-C4' energy: -44.703 flat angles P-C4'-P energy: -27.687 tors. eta vs tors. theta energy: -56.102 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -782.732107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.732107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.252987 (E_RNA) where: Base-Base interactions energy: -550.440 where: short stacking energy: -219.785 Base-Backbone interact. energy: 2.785 local terms energy: -235.597549 where: bonds (distance) C4'-P energy: -47.264 bonds (distance) P-C4' energy: -42.306 flat angles C4'-P-C4' energy: -53.231 flat angles P-C4'-P energy: -38.694 tors. eta vs tors. theta energy: -54.102 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -778.329662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.329662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.602509 (E_RNA) where: Base-Base interactions energy: -535.855 where: short stacking energy: -224.328 Base-Backbone interact. energy: 0.086 local terms energy: -243.833436 where: bonds (distance) C4'-P energy: -40.540 bonds (distance) P-C4' energy: -46.775 flat angles C4'-P-C4' energy: -58.114 flat angles P-C4'-P energy: -33.071 tors. eta vs tors. theta energy: -65.334 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -736.719204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.719204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.083176 (E_RNA) where: Base-Base interactions energy: -523.967 where: short stacking energy: -209.384 Base-Backbone interact. energy: -1.552 local terms energy: -211.564589 where: bonds (distance) C4'-P energy: -42.764 bonds (distance) P-C4' energy: -46.339 flat angles C4'-P-C4' energy: -43.432 flat angles P-C4'-P energy: -35.283 tors. eta vs tors. theta energy: -43.747 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -702.117549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.117549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.591067 (E_RNA) where: Base-Base interactions energy: -489.020 where: short stacking energy: -190.474 Base-Backbone interact. energy: -1.678 local terms energy: -211.893503 where: bonds (distance) C4'-P energy: -36.515 bonds (distance) P-C4' energy: -44.117 flat angles C4'-P-C4' energy: -45.082 flat angles P-C4'-P energy: -37.418 tors. eta vs tors. theta energy: -48.761 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -707.915535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.915535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.296044 (E_RNA) where: Base-Base interactions energy: -526.151 where: short stacking energy: -207.849 Base-Backbone interact. energy: 8.812 local terms energy: -190.957655 where: bonds (distance) C4'-P energy: -34.688 bonds (distance) P-C4' energy: -38.843 flat angles C4'-P-C4' energy: -42.495 flat angles P-C4'-P energy: -27.690 tors. eta vs tors. theta energy: -47.242 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -678.236526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.236526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.851046 (E_RNA) where: Base-Base interactions energy: -487.145 where: short stacking energy: -187.830 Base-Backbone interact. energy: 1.874 local terms energy: -193.579492 where: bonds (distance) C4'-P energy: -43.858 bonds (distance) P-C4' energy: -39.756 flat angles C4'-P-C4' energy: -49.694 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -41.215 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -889.901112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.901112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.037804 (E_RNA) where: Base-Base interactions energy: -620.470 where: short stacking energy: -259.968 Base-Backbone interact. energy: -0.926 local terms energy: -268.642248 where: bonds (distance) C4'-P energy: -52.088 bonds (distance) P-C4' energy: -51.463 flat angles C4'-P-C4' energy: -53.388 flat angles P-C4'-P energy: -36.838 tors. eta vs tors. theta energy: -74.866 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -866.604992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.604992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.464787 (E_RNA) where: Base-Base interactions energy: -619.399 where: short stacking energy: -244.573 Base-Backbone interact. energy: -1.104 local terms energy: -246.962066 where: bonds (distance) C4'-P energy: -44.559 bonds (distance) P-C4' energy: -51.230 flat angles C4'-P-C4' energy: -52.653 flat angles P-C4'-P energy: -35.291 tors. eta vs tors. theta energy: -63.229 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -823.101730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.101730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.252217 (E_RNA) where: Base-Base interactions energy: -571.186 where: short stacking energy: -238.806 Base-Backbone interact. energy: -0.793 local terms energy: -251.272760 where: bonds (distance) C4'-P energy: -47.979 bonds (distance) P-C4' energy: -51.797 flat angles C4'-P-C4' energy: -51.584 flat angles P-C4'-P energy: -34.708 tors. eta vs tors. theta energy: -65.204 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -814.432861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.432861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.162011 (E_RNA) where: Base-Base interactions energy: -584.636 where: short stacking energy: -240.813 Base-Backbone interact. energy: -0.834 local terms energy: -229.692448 where: bonds (distance) C4'-P energy: -41.052 bonds (distance) P-C4' energy: -50.190 flat angles C4'-P-C4' energy: -48.877 flat angles P-C4'-P energy: -30.733 tors. eta vs tors. theta energy: -58.840 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -787.849680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.849680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.633271 (E_RNA) where: Base-Base interactions energy: -560.312 where: short stacking energy: -231.260 Base-Backbone interact. energy: -0.958 local terms energy: -227.363161 where: bonds (distance) C4'-P energy: -46.587 bonds (distance) P-C4' energy: -39.891 flat angles C4'-P-C4' energy: -45.728 flat angles P-C4'-P energy: -36.681 tors. eta vs tors. theta energy: -58.476 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -777.947152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.947152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.307992 (E_RNA) where: Base-Base interactions energy: -563.249 where: short stacking energy: -217.471 Base-Backbone interact. energy: -1.775 local terms energy: -213.284649 where: bonds (distance) C4'-P energy: -35.715 bonds (distance) P-C4' energy: -42.976 flat angles C4'-P-C4' energy: -47.217 flat angles P-C4'-P energy: -34.447 tors. eta vs tors. theta energy: -52.931 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -745.130635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.130635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.531749 (E_RNA) where: Base-Base interactions energy: -527.108 where: short stacking energy: -226.336 Base-Backbone interact. energy: -0.573 local terms energy: -217.850735 where: bonds (distance) C4'-P energy: -41.075 bonds (distance) P-C4' energy: -40.253 flat angles C4'-P-C4' energy: -45.053 flat angles P-C4'-P energy: -28.849 tors. eta vs tors. theta energy: -62.621 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -749.223946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.223946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.207386 (E_RNA) where: Base-Base interactions energy: -539.553 where: short stacking energy: -218.279 Base-Backbone interact. energy: -0.193 local terms energy: -210.461270 where: bonds (distance) C4'-P energy: -44.123 bonds (distance) P-C4' energy: -44.043 flat angles C4'-P-C4' energy: -39.366 flat angles P-C4'-P energy: -28.303 tors. eta vs tors. theta energy: -54.627 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -705.636237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.636237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.131154 (E_RNA) where: Base-Base interactions energy: -537.658 where: short stacking energy: -206.079 Base-Backbone interact. energy: -0.026 local terms energy: -170.446567 where: bonds (distance) C4'-P energy: -33.496 bonds (distance) P-C4' energy: -36.194 flat angles C4'-P-C4' energy: -38.842 flat angles P-C4'-P energy: -18.412 tors. eta vs tors. theta energy: -43.502 Dist. restrs. and SS energy: 2.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -672.355899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.355899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.604387 (E_RNA) where: Base-Base interactions energy: -472.805 where: short stacking energy: -188.282 Base-Backbone interact. energy: -0.825 local terms energy: -199.973733 where: bonds (distance) C4'-P energy: -35.821 bonds (distance) P-C4' energy: -46.535 flat angles C4'-P-C4' energy: -47.167 flat angles P-C4'-P energy: -32.166 tors. eta vs tors. theta energy: -38.286 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -891.403456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.403456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.559460 (E_RNA) where: Base-Base interactions energy: -624.096 where: short stacking energy: -264.013 Base-Backbone interact. energy: 1.839 local terms energy: -269.303186 where: bonds (distance) C4'-P energy: -48.037 bonds (distance) P-C4' energy: -48.719 flat angles C4'-P-C4' energy: -57.245 flat angles P-C4'-P energy: -43.862 tors. eta vs tors. theta energy: -71.439 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -866.137263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.137263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.614272 (E_RNA) where: Base-Base interactions energy: -623.529 where: short stacking energy: -256.549 Base-Backbone interact. energy: 1.702 local terms energy: -244.787338 where: bonds (distance) C4'-P energy: -41.966 bonds (distance) P-C4' energy: -50.819 flat angles C4'-P-C4' energy: -51.736 flat angles P-C4'-P energy: -32.541 tors. eta vs tors. theta energy: -67.725 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -799.164893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.164893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.356421 (E_RNA) where: Base-Base interactions energy: -566.434 where: short stacking energy: -237.403 Base-Backbone interact. energy: 0.399 local terms energy: -233.322041 where: bonds (distance) C4'-P energy: -43.791 bonds (distance) P-C4' energy: -45.263 flat angles C4'-P-C4' energy: -58.155 flat angles P-C4'-P energy: -31.451 tors. eta vs tors. theta energy: -54.663 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -806.053879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.053879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.404357 (E_RNA) where: Base-Base interactions energy: -556.888 where: short stacking energy: -229.309 Base-Backbone interact. energy: -0.201 local terms energy: -249.315532 where: bonds (distance) C4'-P energy: -39.791 bonds (distance) P-C4' energy: -55.933 flat angles C4'-P-C4' energy: -51.889 flat angles P-C4'-P energy: -42.262 tors. eta vs tors. theta energy: -59.440 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -804.410016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.410016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.334688 (E_RNA) where: Base-Base interactions energy: -581.827 where: short stacking energy: -234.946 Base-Backbone interact. energy: -0.600 local terms energy: -222.907498 where: bonds (distance) C4'-P energy: -42.090 bonds (distance) P-C4' energy: -43.827 flat angles C4'-P-C4' energy: -48.416 flat angles P-C4'-P energy: -27.007 tors. eta vs tors. theta energy: -61.568 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -763.987625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.987625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.282688 (E_RNA) where: Base-Base interactions energy: -549.242 where: short stacking energy: -222.060 Base-Backbone interact. energy: 1.472 local terms energy: -216.512241 where: bonds (distance) C4'-P energy: -34.689 bonds (distance) P-C4' energy: -47.867 flat angles C4'-P-C4' energy: -54.345 flat angles P-C4'-P energy: -33.824 tors. eta vs tors. theta energy: -45.787 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -740.504644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.504644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.832389 (E_RNA) where: Base-Base interactions energy: -523.473 where: short stacking energy: -213.237 Base-Backbone interact. energy: 1.318 local terms energy: -218.677923 where: bonds (distance) C4'-P energy: -40.212 bonds (distance) P-C4' energy: -44.624 flat angles C4'-P-C4' energy: -47.607 flat angles P-C4'-P energy: -30.897 tors. eta vs tors. theta energy: -55.338 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -761.039621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.039621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.544982 (E_RNA) where: Base-Base interactions energy: -542.589 where: short stacking energy: -218.686 Base-Backbone interact. energy: -1.640 local terms energy: -217.316439 where: bonds (distance) C4'-P energy: -45.614 bonds (distance) P-C4' energy: -41.649 flat angles C4'-P-C4' energy: -50.479 flat angles P-C4'-P energy: -30.127 tors. eta vs tors. theta energy: -49.447 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -685.001349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.001349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.546234 (E_RNA) where: Base-Base interactions energy: -489.263 where: short stacking energy: -203.473 Base-Backbone interact. energy: 2.662 local terms energy: -198.945063 where: bonds (distance) C4'-P energy: -37.928 bonds (distance) P-C4' energy: -33.277 flat angles C4'-P-C4' energy: -44.722 flat angles P-C4'-P energy: -32.197 tors. eta vs tors. theta energy: -50.822 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -688.070549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.070549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.142243 (E_RNA) where: Base-Base interactions energy: -487.798 where: short stacking energy: -198.766 Base-Backbone interact. energy: -1.592 local terms energy: -198.751974 where: bonds (distance) C4'-P energy: -44.901 bonds (distance) P-C4' energy: -35.516 flat angles C4'-P-C4' energy: -38.197 flat angles P-C4'-P energy: -39.951 tors. eta vs tors. theta energy: -40.187 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -881.471163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.471163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.875901 (E_RNA) where: Base-Base interactions energy: -618.620 where: short stacking energy: -258.629 Base-Backbone interact. energy: -1.707 local terms energy: -261.548919 where: bonds (distance) C4'-P energy: -48.964 bonds (distance) P-C4' energy: -47.953 flat angles C4'-P-C4' energy: -57.848 flat angles P-C4'-P energy: -36.997 tors. eta vs tors. theta energy: -69.787 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -863.661166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.661166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.028707 (E_RNA) where: Base-Base interactions energy: -621.068 where: short stacking energy: -251.351 Base-Backbone interact. energy: -0.300 local terms energy: -242.660882 where: bonds (distance) C4'-P energy: -42.018 bonds (distance) P-C4' energy: -50.352 flat angles C4'-P-C4' energy: -50.704 flat angles P-C4'-P energy: -37.305 tors. eta vs tors. theta energy: -62.282 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -861.078804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.078804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.171364 (E_RNA) where: Base-Base interactions energy: -618.309 where: short stacking energy: -239.829 Base-Backbone interact. energy: -1.179 local terms energy: -241.683213 where: bonds (distance) C4'-P energy: -49.143 bonds (distance) P-C4' energy: -51.555 flat angles C4'-P-C4' energy: -48.937 flat angles P-C4'-P energy: -35.632 tors. eta vs tors. theta energy: -56.415 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -826.011385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.011385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.184083 (E_RNA) where: Base-Base interactions energy: -585.817 where: short stacking energy: -236.816 Base-Backbone interact. energy: 1.816 local terms energy: -242.183047 where: bonds (distance) C4'-P energy: -49.329 bonds (distance) P-C4' energy: -45.049 flat angles C4'-P-C4' energy: -54.912 flat angles P-C4'-P energy: -34.028 tors. eta vs tors. theta energy: -58.864 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -814.937087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.937087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.580395 (E_RNA) where: Base-Base interactions energy: -579.105 where: short stacking energy: -239.386 Base-Backbone interact. energy: -0.961 local terms energy: -235.514092 where: bonds (distance) C4'-P energy: -42.598 bonds (distance) P-C4' energy: -52.673 flat angles C4'-P-C4' energy: -50.923 flat angles P-C4'-P energy: -29.745 tors. eta vs tors. theta energy: -59.575 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -800.520241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.520241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.565323 (E_RNA) where: Base-Base interactions energy: -563.690 where: short stacking energy: -223.264 Base-Backbone interact. energy: -1.375 local terms energy: -236.501119 where: bonds (distance) C4'-P energy: -40.282 bonds (distance) P-C4' energy: -43.205 flat angles C4'-P-C4' energy: -52.180 flat angles P-C4'-P energy: -39.400 tors. eta vs tors. theta energy: -61.434 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -741.413174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.413174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.898963 (E_RNA) where: Base-Base interactions energy: -530.401 where: short stacking energy: -209.937 Base-Backbone interact. energy: -1.179 local terms energy: -210.319021 where: bonds (distance) C4'-P energy: -34.812 bonds (distance) P-C4' energy: -32.572 flat angles C4'-P-C4' energy: -48.417 flat angles P-C4'-P energy: -43.352 tors. eta vs tors. theta energy: -51.167 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -724.100280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.100280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.569400 (E_RNA) where: Base-Base interactions energy: -532.392 where: short stacking energy: -203.336 Base-Backbone interact. energy: 5.571 local terms energy: -197.748607 where: bonds (distance) C4'-P energy: -37.051 bonds (distance) P-C4' energy: -49.050 flat angles C4'-P-C4' energy: -44.848 flat angles P-C4'-P energy: -25.243 tors. eta vs tors. theta energy: -41.558 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -678.596293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.596293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.532600 (E_RNA) where: Base-Base interactions energy: -491.146 where: short stacking energy: -202.928 Base-Backbone interact. energy: 1.072 local terms energy: -189.458895 where: bonds (distance) C4'-P energy: -33.157 bonds (distance) P-C4' energy: -49.798 flat angles C4'-P-C4' energy: -40.072 flat angles P-C4'-P energy: -27.481 tors. eta vs tors. theta energy: -38.951 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -698.844906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.844906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.546780 (E_RNA) where: Base-Base interactions energy: -503.521 where: short stacking energy: -205.119 Base-Backbone interact. energy: 4.703 local terms energy: -200.729104 where: bonds (distance) C4'-P energy: -41.499 bonds (distance) P-C4' energy: -39.694 flat angles C4'-P-C4' energy: -46.181 flat angles P-C4'-P energy: -26.469 tors. eta vs tors. theta energy: -46.886 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -874.221375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.221375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.797144 (E_RNA) where: Base-Base interactions energy: -618.500 where: short stacking energy: -245.450 Base-Backbone interact. energy: -1.856 local terms energy: -254.440420 where: bonds (distance) C4'-P energy: -52.680 bonds (distance) P-C4' energy: -46.638 flat angles C4'-P-C4' energy: -55.190 flat angles P-C4'-P energy: -33.760 tors. eta vs tors. theta energy: -66.173 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -858.383633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.383633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.615142 (E_RNA) where: Base-Base interactions energy: -605.531 where: short stacking energy: -240.941 Base-Backbone interact. energy: -2.062 local terms energy: -252.022061 where: bonds (distance) C4'-P energy: -44.745 bonds (distance) P-C4' energy: -49.749 flat angles C4'-P-C4' energy: -56.690 flat angles P-C4'-P energy: -37.129 tors. eta vs tors. theta energy: -63.709 Dist. restrs. and SS energy: 1.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -844.319452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.319452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.548161 (E_RNA) where: Base-Base interactions energy: -599.871 where: short stacking energy: -261.004 Base-Backbone interact. energy: -0.556 local terms energy: -244.120815 where: bonds (distance) C4'-P energy: -42.290 bonds (distance) P-C4' energy: -45.297 flat angles C4'-P-C4' energy: -56.508 flat angles P-C4'-P energy: -33.384 tors. eta vs tors. theta energy: -66.641 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -812.876734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.876734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.985168 (E_RNA) where: Base-Base interactions energy: -579.471 where: short stacking energy: -225.970 Base-Backbone interact. energy: 1.510 local terms energy: -235.024077 where: bonds (distance) C4'-P energy: -47.164 bonds (distance) P-C4' energy: -49.959 flat angles C4'-P-C4' energy: -51.746 flat angles P-C4'-P energy: -30.051 tors. eta vs tors. theta energy: -56.104 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -797.753725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.753725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.301030 (E_RNA) where: Base-Base interactions energy: -582.034 where: short stacking energy: -218.715 Base-Backbone interact. energy: -1.801 local terms energy: -214.466186 where: bonds (distance) C4'-P energy: -52.006 bonds (distance) P-C4' energy: -40.569 flat angles C4'-P-C4' energy: -40.282 flat angles P-C4'-P energy: -29.977 tors. eta vs tors. theta energy: -51.632 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -753.319643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.319643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.177088 (E_RNA) where: Base-Base interactions energy: -544.575 where: short stacking energy: -223.004 Base-Backbone interact. energy: -0.725 local terms energy: -208.876641 where: bonds (distance) C4'-P energy: -41.824 bonds (distance) P-C4' energy: -34.771 flat angles C4'-P-C4' energy: -44.592 flat angles P-C4'-P energy: -31.630 tors. eta vs tors. theta energy: -56.059 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -766.428371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.428371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.297134 (E_RNA) where: Base-Base interactions energy: -541.336 where: short stacking energy: -217.595 Base-Backbone interact. energy: -0.302 local terms energy: -225.658911 where: bonds (distance) C4'-P energy: -40.819 bonds (distance) P-C4' energy: -50.052 flat angles C4'-P-C4' energy: -49.013 flat angles P-C4'-P energy: -32.424 tors. eta vs tors. theta energy: -53.351 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -727.280731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.280731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.042323 (E_RNA) where: Base-Base interactions energy: -509.963 where: short stacking energy: -212.680 Base-Backbone interact. energy: -0.150 local terms energy: -217.929411 where: bonds (distance) C4'-P energy: -44.729 bonds (distance) P-C4' energy: -35.499 flat angles C4'-P-C4' energy: -51.164 flat angles P-C4'-P energy: -35.858 tors. eta vs tors. theta energy: -50.680 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -659.808159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.808159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.174044 (E_RNA) where: Base-Base interactions energy: -482.254 where: short stacking energy: -182.601 Base-Backbone interact. energy: -0.125 local terms energy: -177.795290 where: bonds (distance) C4'-P energy: -38.362 bonds (distance) P-C4' energy: -32.843 flat angles C4'-P-C4' energy: -43.113 flat angles P-C4'-P energy: -37.517 tors. eta vs tors. theta energy: -25.960 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -702.924805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.924805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.296579 (E_RNA) where: Base-Base interactions energy: -512.218 where: short stacking energy: -213.670 Base-Backbone interact. energy: -0.318 local terms energy: -193.760635 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -44.451 flat angles C4'-P-C4' energy: -42.582 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -61.007 Dist. restrs. and SS energy: 3.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -879.567224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.567224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.699376 (E_RNA) where: Base-Base interactions energy: -640.954 where: short stacking energy: -256.397 Base-Backbone interact. energy: -0.591 local terms energy: -239.154886 where: bonds (distance) C4'-P energy: -47.791 bonds (distance) P-C4' energy: -48.545 flat angles C4'-P-C4' energy: -49.915 flat angles P-C4'-P energy: -29.777 tors. eta vs tors. theta energy: -63.128 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -867.148445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.148445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.835260 (E_RNA) where: Base-Base interactions energy: -620.939 where: short stacking energy: -254.047 Base-Backbone interact. energy: -2.579 local terms energy: -245.317669 where: bonds (distance) C4'-P energy: -50.585 bonds (distance) P-C4' energy: -43.936 flat angles C4'-P-C4' energy: -49.875 flat angles P-C4'-P energy: -35.805 tors. eta vs tors. theta energy: -65.117 Dist. restrs. and SS energy: 1.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -849.996375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.996375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.093046 (E_RNA) where: Base-Base interactions energy: -595.917 where: short stacking energy: -249.262 Base-Backbone interact. energy: -0.469 local terms energy: -253.706883 where: bonds (distance) C4'-P energy: -47.230 bonds (distance) P-C4' energy: -50.645 flat angles C4'-P-C4' energy: -50.888 flat angles P-C4'-P energy: -35.109 tors. eta vs tors. theta energy: -69.835 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -844.998877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.998877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.547001 (E_RNA) where: Base-Base interactions energy: -615.481 where: short stacking energy: -239.477 Base-Backbone interact. energy: -0.994 local terms energy: -229.071341 where: bonds (distance) C4'-P energy: -40.686 bonds (distance) P-C4' energy: -40.454 flat angles C4'-P-C4' energy: -46.501 flat angles P-C4'-P energy: -36.878 tors. eta vs tors. theta energy: -64.553 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -797.192340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.192340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.880878 (E_RNA) where: Base-Base interactions energy: -552.485 where: short stacking energy: -237.662 Base-Backbone interact. energy: -0.789 local terms energy: -244.606748 where: bonds (distance) C4'-P energy: -48.903 bonds (distance) P-C4' energy: -44.714 flat angles C4'-P-C4' energy: -51.923 flat angles P-C4'-P energy: -43.953 tors. eta vs tors. theta energy: -55.113 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -758.590677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.590677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.823852 (E_RNA) where: Base-Base interactions energy: -545.033 where: short stacking energy: -216.134 Base-Backbone interact. energy: 0.096 local terms energy: -213.886337 where: bonds (distance) C4'-P energy: -46.099 bonds (distance) P-C4' energy: -45.689 flat angles C4'-P-C4' energy: -48.282 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -53.578 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -735.978392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.978392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.731805 (E_RNA) where: Base-Base interactions energy: -518.793 where: short stacking energy: -204.088 Base-Backbone interact. energy: -1.500 local terms energy: -216.438765 where: bonds (distance) C4'-P energy: -35.255 bonds (distance) P-C4' energy: -48.731 flat angles C4'-P-C4' energy: -52.431 flat angles P-C4'-P energy: -33.401 tors. eta vs tors. theta energy: -46.622 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -756.248650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.248650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.557977 (E_RNA) where: Base-Base interactions energy: -527.274 where: short stacking energy: -214.974 Base-Backbone interact. energy: -0.678 local terms energy: -228.605691 where: bonds (distance) C4'-P energy: -45.000 bonds (distance) P-C4' energy: -44.707 flat angles C4'-P-C4' energy: -48.845 flat angles P-C4'-P energy: -34.525 tors. eta vs tors. theta energy: -55.529 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -708.463211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.463211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.136984 (E_RNA) where: Base-Base interactions energy: -521.560 where: short stacking energy: -196.312 Base-Backbone interact. energy: -1.319 local terms energy: -186.257905 where: bonds (distance) C4'-P energy: -29.656 bonds (distance) P-C4' energy: -38.965 flat angles C4'-P-C4' energy: -48.964 flat angles P-C4'-P energy: -25.014 tors. eta vs tors. theta energy: -43.658 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -665.641493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.641493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.068584 (E_RNA) where: Base-Base interactions energy: -478.672 where: short stacking energy: -191.448 Base-Backbone interact. energy: -1.175 local terms energy: -188.220916 where: bonds (distance) C4'-P energy: -44.920 bonds (distance) P-C4' energy: -32.973 flat angles C4'-P-C4' energy: -38.014 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -47.479 Dist. restrs. and SS energy: 2.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -885.792710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.792710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.439739 (E_RNA) where: Base-Base interactions energy: -611.772 where: short stacking energy: -251.611 Base-Backbone interact. energy: -1.950 local terms energy: -272.717758 where: bonds (distance) C4'-P energy: -51.354 bonds (distance) P-C4' energy: -55.099 flat angles C4'-P-C4' energy: -51.617 flat angles P-C4'-P energy: -39.334 tors. eta vs tors. theta energy: -75.314 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -876.097248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.097248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.489971 (E_RNA) where: Base-Base interactions energy: -611.011 where: short stacking energy: -262.165 Base-Backbone interact. energy: -0.802 local terms energy: -264.677212 where: bonds (distance) C4'-P energy: -54.131 bonds (distance) P-C4' energy: -42.348 flat angles C4'-P-C4' energy: -61.131 flat angles P-C4'-P energy: -38.964 tors. eta vs tors. theta energy: -68.103 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -849.499444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.499444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.671163 (E_RNA) where: Base-Base interactions energy: -606.458 where: short stacking energy: -232.761 Base-Backbone interact. energy: -0.432 local terms energy: -243.780430 where: bonds (distance) C4'-P energy: -49.990 bonds (distance) P-C4' energy: -49.250 flat angles C4'-P-C4' energy: -48.321 flat angles P-C4'-P energy: -32.975 tors. eta vs tors. theta energy: -63.245 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -833.136911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.136911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.259307 (E_RNA) where: Base-Base interactions energy: -589.180 where: short stacking energy: -240.589 Base-Backbone interact. energy: 0.443 local terms energy: -245.522584 where: bonds (distance) C4'-P energy: -46.218 bonds (distance) P-C4' energy: -48.016 flat angles C4'-P-C4' energy: -48.929 flat angles P-C4'-P energy: -40.560 tors. eta vs tors. theta energy: -61.799 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -789.014273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.014273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.420514 (E_RNA) where: Base-Base interactions energy: -556.736 where: short stacking energy: -238.069 Base-Backbone interact. energy: -0.157 local terms energy: -232.526956 where: bonds (distance) C4'-P energy: -48.518 bonds (distance) P-C4' energy: -45.915 flat angles C4'-P-C4' energy: -51.096 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -63.618 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -787.638535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.638535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.043981 (E_RNA) where: Base-Base interactions energy: -571.223 where: short stacking energy: -223.115 Base-Backbone interact. energy: -1.063 local terms energy: -215.757379 where: bonds (distance) C4'-P energy: -38.820 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -49.524 flat angles P-C4'-P energy: -35.829 tors. eta vs tors. theta energy: -63.495 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -730.901814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.901814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.375781 (E_RNA) where: Base-Base interactions energy: -529.491 where: short stacking energy: -219.223 Base-Backbone interact. energy: -0.359 local terms energy: -201.525312 where: bonds (distance) C4'-P energy: -37.456 bonds (distance) P-C4' energy: -37.818 flat angles C4'-P-C4' energy: -48.955 flat angles P-C4'-P energy: -16.546 tors. eta vs tors. theta energy: -60.751 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -722.025316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.025316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.514056 (E_RNA) where: Base-Base interactions energy: -522.496 where: short stacking energy: -204.730 Base-Backbone interact. energy: -0.007 local terms energy: -200.011395 where: bonds (distance) C4'-P energy: -31.170 bonds (distance) P-C4' energy: -45.971 flat angles C4'-P-C4' energy: -50.742 flat angles P-C4'-P energy: -20.176 tors. eta vs tors. theta energy: -51.953 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -698.821594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.821594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.368718 (E_RNA) where: Base-Base interactions energy: -508.121 where: short stacking energy: -187.686 Base-Backbone interact. energy: -0.029 local terms energy: -191.218096 where: bonds (distance) C4'-P energy: -36.775 bonds (distance) P-C4' energy: -34.715 flat angles C4'-P-C4' energy: -41.305 flat angles P-C4'-P energy: -35.636 tors. eta vs tors. theta energy: -42.787 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -688.385501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.385501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.161163 (E_RNA) where: Base-Base interactions energy: -505.168 where: short stacking energy: -213.209 Base-Backbone interact. energy: -1.178 local terms energy: -184.814719 where: bonds (distance) C4'-P energy: -36.579 bonds (distance) P-C4' energy: -39.789 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -25.603 tors. eta vs tors. theta energy: -51.203 Dist. restrs. and SS energy: 2.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -877.358449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.358449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.523979 (E_RNA) where: Base-Base interactions energy: -629.707 where: short stacking energy: -250.370 Base-Backbone interact. energy: 0.565 local terms energy: -248.382549 where: bonds (distance) C4'-P energy: -42.244 bonds (distance) P-C4' energy: -45.580 flat angles C4'-P-C4' energy: -52.263 flat angles P-C4'-P energy: -39.628 tors. eta vs tors. theta energy: -68.667 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -877.502457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.502457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.963878 (E_RNA) where: Base-Base interactions energy: -612.664 where: short stacking energy: -262.596 Base-Backbone interact. energy: -0.510 local terms energy: -264.790678 where: bonds (distance) C4'-P energy: -54.284 bonds (distance) P-C4' energy: -48.522 flat angles C4'-P-C4' energy: -54.851 flat angles P-C4'-P energy: -40.032 tors. eta vs tors. theta energy: -67.101 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -846.556833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.556833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.854286 (E_RNA) where: Base-Base interactions energy: -606.823 where: short stacking energy: -248.123 Base-Backbone interact. energy: -0.467 local terms energy: -240.563825 where: bonds (distance) C4'-P energy: -47.909 bonds (distance) P-C4' energy: -49.383 flat angles C4'-P-C4' energy: -53.746 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -65.062 Dist. restrs. and SS energy: 1.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -818.412263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.412263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.400186 (E_RNA) where: Base-Base interactions energy: -584.033 where: short stacking energy: -240.717 Base-Backbone interact. energy: -1.342 local terms energy: -234.025245 where: bonds (distance) C4'-P energy: -42.331 bonds (distance) P-C4' energy: -42.613 flat angles C4'-P-C4' energy: -46.437 flat angles P-C4'-P energy: -38.520 tors. eta vs tors. theta energy: -64.124 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -773.404784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.404784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.868738 (E_RNA) where: Base-Base interactions energy: -572.815 where: short stacking energy: -231.427 Base-Backbone interact. energy: 1.022 local terms energy: -204.075838 where: bonds (distance) C4'-P energy: -33.426 bonds (distance) P-C4' energy: -35.523 flat angles C4'-P-C4' energy: -46.470 flat angles P-C4'-P energy: -32.326 tors. eta vs tors. theta energy: -56.331 Dist. restrs. and SS energy: 2.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -790.129513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.129513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.927936 (E_RNA) where: Base-Base interactions energy: -560.361 where: short stacking energy: -234.453 Base-Backbone interact. energy: 1.733 local terms energy: -232.299383 where: bonds (distance) C4'-P energy: -41.606 bonds (distance) P-C4' energy: -47.748 flat angles C4'-P-C4' energy: -49.336 flat angles P-C4'-P energy: -27.928 tors. eta vs tors. theta energy: -65.682 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -728.678668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.678668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.199237 (E_RNA) where: Base-Base interactions energy: -523.338 where: short stacking energy: -207.154 Base-Backbone interact. energy: -2.006 local terms energy: -203.855467 where: bonds (distance) C4'-P energy: -38.587 bonds (distance) P-C4' energy: -39.900 flat angles C4'-P-C4' energy: -45.088 flat angles P-C4'-P energy: -30.887 tors. eta vs tors. theta energy: -49.394 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -733.688169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.688169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.756988 (E_RNA) where: Base-Base interactions energy: -528.307 where: short stacking energy: -204.344 Base-Backbone interact. energy: -0.049 local terms energy: -206.400404 where: bonds (distance) C4'-P energy: -38.247 bonds (distance) P-C4' energy: -43.032 flat angles C4'-P-C4' energy: -51.481 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -49.897 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -720.133445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.133445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.904171 (E_RNA) where: Base-Base interactions energy: -507.501 where: short stacking energy: -205.268 Base-Backbone interact. energy: -0.685 local terms energy: -212.718567 where: bonds (distance) C4'-P energy: -39.934 bonds (distance) P-C4' energy: -44.297 flat angles C4'-P-C4' energy: -45.782 flat angles P-C4'-P energy: -37.839 tors. eta vs tors. theta energy: -44.868 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -663.574112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.574112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.695913 (E_RNA) where: Base-Base interactions energy: -481.116 where: short stacking energy: -190.689 Base-Backbone interact. energy: 1.328 local terms energy: -185.908232 where: bonds (distance) C4'-P energy: -38.354 bonds (distance) P-C4' energy: -41.300 flat angles C4'-P-C4' energy: -34.523 flat angles P-C4'-P energy: -29.172 tors. eta vs tors. theta energy: -42.558 Dist. restrs. and SS energy: 2.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -888.564126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.564126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.870003 (E_RNA) where: Base-Base interactions energy: -618.187 where: short stacking energy: -259.229 Base-Backbone interact. energy: -0.288 local terms energy: -270.394905 where: bonds (distance) C4'-P energy: -53.291 bonds (distance) P-C4' energy: -51.622 flat angles C4'-P-C4' energy: -57.008 flat angles P-C4'-P energy: -38.618 tors. eta vs tors. theta energy: -69.857 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -880.314796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.314796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.892576 (E_RNA) where: Base-Base interactions energy: -622.587 where: short stacking energy: -260.979 Base-Backbone interact. energy: -2.437 local terms energy: -255.868610 where: bonds (distance) C4'-P energy: -51.825 bonds (distance) P-C4' energy: -45.615 flat angles C4'-P-C4' energy: -56.644 flat angles P-C4'-P energy: -38.495 tors. eta vs tors. theta energy: -63.290 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -845.114935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.114935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.769736 (E_RNA) where: Base-Base interactions energy: -604.685 where: short stacking energy: -236.897 Base-Backbone interact. energy: -0.606 local terms energy: -240.479025 where: bonds (distance) C4'-P energy: -49.123 bonds (distance) P-C4' energy: -49.194 flat angles C4'-P-C4' energy: -52.911 flat angles P-C4'-P energy: -31.079 tors. eta vs tors. theta energy: -58.172 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -834.668675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.668675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.022769 (E_RNA) where: Base-Base interactions energy: -589.240 where: short stacking energy: -248.400 Base-Backbone interact. energy: -1.841 local terms energy: -243.941229 where: bonds (distance) C4'-P energy: -43.758 bonds (distance) P-C4' energy: -50.680 flat angles C4'-P-C4' energy: -51.309 flat angles P-C4'-P energy: -34.450 tors. eta vs tors. theta energy: -63.744 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -786.706344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.706344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.101300 (E_RNA) where: Base-Base interactions energy: -561.980 where: short stacking energy: -236.623 Base-Backbone interact. energy: -0.984 local terms energy: -224.137380 where: bonds (distance) C4'-P energy: -39.720 bonds (distance) P-C4' energy: -46.390 flat angles C4'-P-C4' energy: -51.110 flat angles P-C4'-P energy: -29.302 tors. eta vs tors. theta energy: -57.615 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -740.556816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.556816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.013759 (E_RNA) where: Base-Base interactions energy: -532.343 where: short stacking energy: -224.380 Base-Backbone interact. energy: 0.187 local terms energy: -208.857387 where: bonds (distance) C4'-P energy: -46.892 bonds (distance) P-C4' energy: -34.966 flat angles C4'-P-C4' energy: -45.441 flat angles P-C4'-P energy: -25.679 tors. eta vs tors. theta energy: -55.880 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -750.523705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.523705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.379596 (E_RNA) where: Base-Base interactions energy: -544.618 where: short stacking energy: -210.184 Base-Backbone interact. energy: -1.821 local terms energy: -204.940417 where: bonds (distance) C4'-P energy: -39.863 bonds (distance) P-C4' energy: -41.653 flat angles C4'-P-C4' energy: -40.705 flat angles P-C4'-P energy: -34.405 tors. eta vs tors. theta energy: -48.315 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -730.250557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.250557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.609696 (E_RNA) where: Base-Base interactions energy: -518.592 where: short stacking energy: -207.425 Base-Backbone interact. energy: 0.099 local terms energy: -212.116405 where: bonds (distance) C4'-P energy: -42.819 bonds (distance) P-C4' energy: -39.801 flat angles C4'-P-C4' energy: -45.893 flat angles P-C4'-P energy: -32.279 tors. eta vs tors. theta energy: -51.324 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -705.039763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.039763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.335814 (E_RNA) where: Base-Base interactions energy: -501.592 where: short stacking energy: -212.054 Base-Backbone interact. energy: -0.422 local terms energy: -203.322310 where: bonds (distance) C4'-P energy: -31.694 bonds (distance) P-C4' energy: -37.953 flat angles C4'-P-C4' energy: -48.006 flat angles P-C4'-P energy: -36.489 tors. eta vs tors. theta energy: -49.180 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -664.075281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.075281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.263607 (E_RNA) where: Base-Base interactions energy: -475.616 where: short stacking energy: -187.505 Base-Backbone interact. energy: -1.191 local terms energy: -188.456640 where: bonds (distance) C4'-P energy: -35.188 bonds (distance) P-C4' energy: -39.172 flat angles C4'-P-C4' energy: -44.739 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -46.273 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -890.916254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.916254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.310463 (E_RNA) where: Base-Base interactions energy: -640.176 where: short stacking energy: -263.587 Base-Backbone interact. energy: -1.973 local terms energy: -249.161131 where: bonds (distance) C4'-P energy: -45.828 bonds (distance) P-C4' energy: -49.128 flat angles C4'-P-C4' energy: -57.696 flat angles P-C4'-P energy: -36.386 tors. eta vs tors. theta energy: -60.122 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -866.788179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.788179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.824153 (E_RNA) where: Base-Base interactions energy: -617.047 where: short stacking energy: -252.210 Base-Backbone interact. energy: -1.594 local terms energy: -248.183056 where: bonds (distance) C4'-P energy: -48.065 bonds (distance) P-C4' energy: -48.831 flat angles C4'-P-C4' energy: -50.146 flat angles P-C4'-P energy: -34.805 tors. eta vs tors. theta energy: -66.337 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -863.811617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.811617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.476020 (E_RNA) where: Base-Base interactions energy: -618.117 where: short stacking energy: -251.441 Base-Backbone interact. energy: -2.152 local terms energy: -244.207359 where: bonds (distance) C4'-P energy: -36.710 bonds (distance) P-C4' energy: -52.007 flat angles C4'-P-C4' energy: -49.838 flat angles P-C4'-P energy: -37.762 tors. eta vs tors. theta energy: -67.890 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -847.591965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.591965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.563244 (E_RNA) where: Base-Base interactions energy: -603.562 where: short stacking energy: -246.927 Base-Backbone interact. energy: -2.125 local terms energy: -242.876378 where: bonds (distance) C4'-P energy: -48.177 bonds (distance) P-C4' energy: -46.651 flat angles C4'-P-C4' energy: -53.181 flat angles P-C4'-P energy: -33.355 tors. eta vs tors. theta energy: -61.512 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -793.753199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.753199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.867494 (E_RNA) where: Base-Base interactions energy: -552.873 where: short stacking energy: -233.628 Base-Backbone interact. energy: 0.629 local terms energy: -242.623587 where: bonds (distance) C4'-P energy: -46.859 bonds (distance) P-C4' energy: -51.328 flat angles C4'-P-C4' energy: -52.043 flat angles P-C4'-P energy: -28.394 tors. eta vs tors. theta energy: -63.999 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -767.534939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.534939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.799550 (E_RNA) where: Base-Base interactions energy: -551.863 where: short stacking energy: -227.593 Base-Backbone interact. energy: -1.587 local terms energy: -214.349447 where: bonds (distance) C4'-P energy: -35.415 bonds (distance) P-C4' energy: -39.916 flat angles C4'-P-C4' energy: -52.162 flat angles P-C4'-P energy: -30.025 tors. eta vs tors. theta energy: -56.832 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -741.938329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.938329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.707977 (E_RNA) where: Base-Base interactions energy: -522.496 where: short stacking energy: -211.122 Base-Backbone interact. energy: -0.406 local terms energy: -219.805812 where: bonds (distance) C4'-P energy: -38.691 bonds (distance) P-C4' energy: -43.914 flat angles C4'-P-C4' energy: -45.717 flat angles P-C4'-P energy: -29.246 tors. eta vs tors. theta energy: -62.239 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -719.760019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.760019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.629850 (E_RNA) where: Base-Base interactions energy: -533.553 where: short stacking energy: -215.327 Base-Backbone interact. energy: 7.959 local terms energy: -195.036180 where: bonds (distance) C4'-P energy: -34.033 bonds (distance) P-C4' energy: -34.096 flat angles C4'-P-C4' energy: -40.194 flat angles P-C4'-P energy: -38.431 tors. eta vs tors. theta energy: -48.282 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -692.781071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.781071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.371232 (E_RNA) where: Base-Base interactions energy: -503.296 where: short stacking energy: -201.737 Base-Backbone interact. energy: -1.696 local terms energy: -188.378561 where: bonds (distance) C4'-P energy: -38.073 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -50.164 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -47.707 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -662.586417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.586417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.729928 (E_RNA) where: Base-Base interactions energy: -462.407 where: short stacking energy: -179.977 Base-Backbone interact. energy: -1.651 local terms energy: -199.671834 where: bonds (distance) C4'-P energy: -32.613 bonds (distance) P-C4' energy: -46.661 flat angles C4'-P-C4' energy: -46.775 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -49.787 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -899.034887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.034887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.577604 (E_RNA) where: Base-Base interactions energy: -637.053 where: short stacking energy: -268.703 Base-Backbone interact. energy: -1.844 local terms energy: -261.681008 where: bonds (distance) C4'-P energy: -54.338 bonds (distance) P-C4' energy: -37.635 flat angles C4'-P-C4' energy: -58.966 flat angles P-C4'-P energy: -41.365 tors. eta vs tors. theta energy: -69.377 Dist. restrs. and SS energy: 1.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -874.335564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.335564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.629461 (E_RNA) where: Base-Base interactions energy: -619.143 where: short stacking energy: -262.296 Base-Backbone interact. energy: -0.952 local terms energy: -254.533630 where: bonds (distance) C4'-P energy: -48.195 bonds (distance) P-C4' energy: -48.733 flat angles C4'-P-C4' energy: -60.443 flat angles P-C4'-P energy: -28.162 tors. eta vs tors. theta energy: -69.001 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -863.285613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.285613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.841920 (E_RNA) where: Base-Base interactions energy: -615.842 where: short stacking energy: -260.435 Base-Backbone interact. energy: -2.095 local terms energy: -246.904414 where: bonds (distance) C4'-P energy: -39.410 bonds (distance) P-C4' energy: -40.740 flat angles C4'-P-C4' energy: -60.474 flat angles P-C4'-P energy: -35.064 tors. eta vs tors. theta energy: -71.216 Dist. restrs. and SS energy: 1.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -833.990731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.990731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.768161 (E_RNA) where: Base-Base interactions energy: -591.607 where: short stacking energy: -230.566 Base-Backbone interact. energy: 0.186 local terms energy: -243.347537 where: bonds (distance) C4'-P energy: -47.696 bonds (distance) P-C4' energy: -48.366 flat angles C4'-P-C4' energy: -52.683 flat angles P-C4'-P energy: -31.332 tors. eta vs tors. theta energy: -63.270 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -808.581799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.581799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.069698 (E_RNA) where: Base-Base interactions energy: -578.082 where: short stacking energy: -254.774 Base-Backbone interact. energy: -0.622 local terms energy: -230.366152 where: bonds (distance) C4'-P energy: -35.394 bonds (distance) P-C4' energy: -43.058 flat angles C4'-P-C4' energy: -53.969 flat angles P-C4'-P energy: -30.736 tors. eta vs tors. theta energy: -67.208 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -781.286205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.286205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.606512 (E_RNA) where: Base-Base interactions energy: -547.958 where: short stacking energy: -214.332 Base-Backbone interact. energy: -1.785 local terms energy: -231.863904 where: bonds (distance) C4'-P energy: -43.607 bonds (distance) P-C4' energy: -43.584 flat angles C4'-P-C4' energy: -46.627 flat angles P-C4'-P energy: -42.598 tors. eta vs tors. theta energy: -55.448 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -723.039986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.039986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.681414 (E_RNA) where: Base-Base interactions energy: -509.392 where: short stacking energy: -187.797 Base-Backbone interact. energy: -2.374 local terms energy: -211.915255 where: bonds (distance) C4'-P energy: -40.285 bonds (distance) P-C4' energy: -37.280 flat angles C4'-P-C4' energy: -47.332 flat angles P-C4'-P energy: -40.401 tors. eta vs tors. theta energy: -46.617 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -713.446228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.446228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.794629 (E_RNA) where: Base-Base interactions energy: -503.969 where: short stacking energy: -211.604 Base-Backbone interact. energy: -1.171 local terms energy: -208.654314 where: bonds (distance) C4'-P energy: -39.807 bonds (distance) P-C4' energy: -39.919 flat angles C4'-P-C4' energy: -50.823 flat angles P-C4'-P energy: -25.624 tors. eta vs tors. theta energy: -52.480 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -739.572252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.572252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.949160 (E_RNA) where: Base-Base interactions energy: -526.143 where: short stacking energy: -214.808 Base-Backbone interact. energy: -0.833 local terms energy: -212.972884 where: bonds (distance) C4'-P energy: -39.282 bonds (distance) P-C4' energy: -47.867 flat angles C4'-P-C4' energy: -50.140 flat angles P-C4'-P energy: -33.076 tors. eta vs tors. theta energy: -42.608 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -694.455677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.455677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.791232 (E_RNA) where: Base-Base interactions energy: -523.834 where: short stacking energy: -201.656 Base-Backbone interact. energy: 2.948 local terms energy: -173.904742 where: bonds (distance) C4'-P energy: -33.137 bonds (distance) P-C4' energy: -43.755 flat angles C4'-P-C4' energy: -34.198 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -42.151 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -899.027663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.027663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.103689 (E_RNA) where: Base-Base interactions energy: -639.958 where: short stacking energy: -268.180 Base-Backbone interact. energy: -0.937 local terms energy: -259.208316 where: bonds (distance) C4'-P energy: -50.072 bonds (distance) P-C4' energy: -47.054 flat angles C4'-P-C4' energy: -54.482 flat angles P-C4'-P energy: -34.106 tors. eta vs tors. theta energy: -73.494 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -857.942288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.942288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.194426 (E_RNA) where: Base-Base interactions energy: -608.369 where: short stacking energy: -250.219 Base-Backbone interact. energy: -1.893 local terms energy: -249.932424 where: bonds (distance) C4'-P energy: -49.989 bonds (distance) P-C4' energy: -46.218 flat angles C4'-P-C4' energy: -53.736 flat angles P-C4'-P energy: -37.884 tors. eta vs tors. theta energy: -62.106 Dist. restrs. and SS energy: 2.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -867.785381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.785381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.913773 (E_RNA) where: Base-Base interactions energy: -619.980 where: short stacking energy: -250.778 Base-Backbone interact. energy: -1.118 local terms energy: -247.816315 where: bonds (distance) C4'-P energy: -49.360 bonds (distance) P-C4' energy: -47.173 flat angles C4'-P-C4' energy: -50.585 flat angles P-C4'-P energy: -29.829 tors. eta vs tors. theta energy: -70.868 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -790.862974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.862974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.277649 (E_RNA) where: Base-Base interactions energy: -571.633 where: short stacking energy: -218.967 Base-Backbone interact. energy: -2.911 local terms energy: -216.734201 where: bonds (distance) C4'-P energy: -37.059 bonds (distance) P-C4' energy: -44.318 flat angles C4'-P-C4' energy: -51.238 flat angles P-C4'-P energy: -32.261 tors. eta vs tors. theta energy: -51.859 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -777.836647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.836647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.004201 (E_RNA) where: Base-Base interactions energy: -561.211 where: short stacking energy: -229.336 Base-Backbone interact. energy: 1.524 local terms energy: -218.317208 where: bonds (distance) C4'-P energy: -35.108 bonds (distance) P-C4' energy: -42.880 flat angles C4'-P-C4' energy: -48.982 flat angles P-C4'-P energy: -35.087 tors. eta vs tors. theta energy: -56.260 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -783.148308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.148308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.233707 (E_RNA) where: Base-Base interactions energy: -570.032 where: short stacking energy: -234.267 Base-Backbone interact. energy: -1.614 local terms energy: -212.588216 where: bonds (distance) C4'-P energy: -36.708 bonds (distance) P-C4' energy: -37.755 flat angles C4'-P-C4' energy: -49.249 flat angles P-C4'-P energy: -34.465 tors. eta vs tors. theta energy: -54.411 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -746.693025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.693025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.326875 (E_RNA) where: Base-Base interactions energy: -534.081 where: short stacking energy: -214.541 Base-Backbone interact. energy: 4.609 local terms energy: -217.854559 where: bonds (distance) C4'-P energy: -42.998 bonds (distance) P-C4' energy: -41.972 flat angles C4'-P-C4' energy: -47.999 flat angles P-C4'-P energy: -28.583 tors. eta vs tors. theta energy: -56.303 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -779.017948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.017948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.924479 (E_RNA) where: Base-Base interactions energy: -552.216 where: short stacking energy: -227.592 Base-Backbone interact. energy: -0.666 local terms energy: -227.041677 where: bonds (distance) C4'-P energy: -40.346 bonds (distance) P-C4' energy: -39.708 flat angles C4'-P-C4' energy: -51.268 flat angles P-C4'-P energy: -30.101 tors. eta vs tors. theta energy: -65.619 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -689.915119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.915119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.511649 (E_RNA) where: Base-Base interactions energy: -483.577 where: short stacking energy: -197.746 Base-Backbone interact. energy: -1.590 local terms energy: -205.344372 where: bonds (distance) C4'-P energy: -39.912 bonds (distance) P-C4' energy: -49.007 flat angles C4'-P-C4' energy: -36.750 flat angles P-C4'-P energy: -35.135 tors. eta vs tors. theta energy: -44.541 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -651.182760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.182760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.769201 (E_RNA) where: Base-Base interactions energy: -449.125 where: short stacking energy: -181.809 Base-Backbone interact. energy: 0.843 local terms energy: -203.487137 where: bonds (distance) C4'-P energy: -48.611 bonds (distance) P-C4' energy: -43.471 flat angles C4'-P-C4' energy: -44.748 flat angles P-C4'-P energy: -27.467 tors. eta vs tors. theta energy: -39.190 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -903.480670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.480670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.510868 (E_RNA) where: Base-Base interactions energy: -648.516 where: short stacking energy: -260.172 Base-Backbone interact. energy: -1.150 local terms energy: -254.845135 where: bonds (distance) C4'-P energy: -48.309 bonds (distance) P-C4' energy: -46.866 flat angles C4'-P-C4' energy: -56.928 flat angles P-C4'-P energy: -34.685 tors. eta vs tors. theta energy: -68.058 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -887.472900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.472900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.076768 (E_RNA) where: Base-Base interactions energy: -641.959 where: short stacking energy: -273.093 Base-Backbone interact. energy: -0.493 local terms energy: -246.624162 where: bonds (distance) C4'-P energy: -36.894 bonds (distance) P-C4' energy: -48.641 flat angles C4'-P-C4' energy: -52.389 flat angles P-C4'-P energy: -40.643 tors. eta vs tors. theta energy: -68.057 Dist. restrs. and SS energy: 1.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -866.196661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.196661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.757884 (E_RNA) where: Base-Base interactions energy: -611.206 where: short stacking energy: -258.735 Base-Backbone interact. energy: -1.088 local terms energy: -254.464427 where: bonds (distance) C4'-P energy: -45.318 bonds (distance) P-C4' energy: -49.110 flat angles C4'-P-C4' energy: -52.529 flat angles P-C4'-P energy: -40.332 tors. eta vs tors. theta energy: -67.175 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -792.665547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.665547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.113857 (E_RNA) where: Base-Base interactions energy: -573.603 where: short stacking energy: -242.386 Base-Backbone interact. energy: 0.908 local terms energy: -220.419172 where: bonds (distance) C4'-P energy: -40.809 bonds (distance) P-C4' energy: -41.885 flat angles C4'-P-C4' energy: -50.066 flat angles P-C4'-P energy: -32.556 tors. eta vs tors. theta energy: -55.104 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -788.972993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.972993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.902625 (E_RNA) where: Base-Base interactions energy: -573.674 where: short stacking energy: -226.940 Base-Backbone interact. energy: 1.039 local terms energy: -217.268208 where: bonds (distance) C4'-P energy: -44.773 bonds (distance) P-C4' energy: -40.923 flat angles C4'-P-C4' energy: -41.436 flat angles P-C4'-P energy: -33.699 tors. eta vs tors. theta energy: -56.437 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -722.360220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.360220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.605467 (E_RNA) where: Base-Base interactions energy: -508.316 where: short stacking energy: -209.992 Base-Backbone interact. energy: -0.137 local terms energy: -214.152837 where: bonds (distance) C4'-P energy: -46.908 bonds (distance) P-C4' energy: -38.640 flat angles C4'-P-C4' energy: -41.991 flat angles P-C4'-P energy: -36.783 tors. eta vs tors. theta energy: -49.831 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -750.864021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.864021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.898345 (E_RNA) where: Base-Base interactions energy: -540.853 where: short stacking energy: -227.314 Base-Backbone interact. energy: -0.600 local terms energy: -211.445077 where: bonds (distance) C4'-P energy: -31.555 bonds (distance) P-C4' energy: -43.518 flat angles C4'-P-C4' energy: -49.129 flat angles P-C4'-P energy: -27.609 tors. eta vs tors. theta energy: -59.633 Dist. restrs. and SS energy: 2.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -694.111527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.111527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.813565 (E_RNA) where: Base-Base interactions energy: -507.966 where: short stacking energy: -197.595 Base-Backbone interact. energy: 1.100 local terms energy: -187.947305 where: bonds (distance) C4'-P energy: -38.654 bonds (distance) P-C4' energy: -38.751 flat angles C4'-P-C4' energy: -50.822 flat angles P-C4'-P energy: -25.391 tors. eta vs tors. theta energy: -34.329 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -731.771593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.771593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.518971 (E_RNA) where: Base-Base interactions energy: -526.185 where: short stacking energy: -208.366 Base-Backbone interact. energy: 2.112 local terms energy: -208.445739 where: bonds (distance) C4'-P energy: -33.756 bonds (distance) P-C4' energy: -42.070 flat angles C4'-P-C4' energy: -50.976 flat angles P-C4'-P energy: -37.253 tors. eta vs tors. theta energy: -44.391 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -661.190854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.190854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.038142 (E_RNA) where: Base-Base interactions energy: -491.745 where: short stacking energy: -192.282 Base-Backbone interact. energy: -0.565 local terms energy: -169.728835 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -40.846 flat angles C4'-P-C4' energy: -39.807 flat angles P-C4'-P energy: -26.101 tors. eta vs tors. theta energy: -36.094 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -900.381717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.381717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.737583 (E_RNA) where: Base-Base interactions energy: -633.726 where: short stacking energy: -267.376 Base-Backbone interact. energy: -2.219 local terms energy: -264.791991 where: bonds (distance) C4'-P energy: -47.431 bonds (distance) P-C4' energy: -52.439 flat angles C4'-P-C4' energy: -56.752 flat angles P-C4'-P energy: -33.830 tors. eta vs tors. theta energy: -74.340 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -889.046984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.046984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.078076 (E_RNA) where: Base-Base interactions energy: -641.243 where: short stacking energy: -259.001 Base-Backbone interact. energy: -0.898 local terms energy: -247.937207 where: bonds (distance) C4'-P energy: -43.496 bonds (distance) P-C4' energy: -43.072 flat angles C4'-P-C4' energy: -54.918 flat angles P-C4'-P energy: -33.555 tors. eta vs tors. theta energy: -72.896 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -860.486648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.486648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.055480 (E_RNA) where: Base-Base interactions energy: -600.208 where: short stacking energy: -233.023 Base-Backbone interact. energy: -1.251 local terms energy: -259.596946 where: bonds (distance) C4'-P energy: -47.083 bonds (distance) P-C4' energy: -54.087 flat angles C4'-P-C4' energy: -53.276 flat angles P-C4'-P energy: -41.598 tors. eta vs tors. theta energy: -63.552 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -837.867181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.867181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.504554 (E_RNA) where: Base-Base interactions energy: -601.966 where: short stacking energy: -252.184 Base-Backbone interact. energy: 2.206 local terms energy: -238.744533 where: bonds (distance) C4'-P energy: -45.567 bonds (distance) P-C4' energy: -49.710 flat angles C4'-P-C4' energy: -49.095 flat angles P-C4'-P energy: -25.866 tors. eta vs tors. theta energy: -68.507 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -781.896803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.896803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.618010 (E_RNA) where: Base-Base interactions energy: -560.558 where: short stacking energy: -217.177 Base-Backbone interact. energy: -0.045 local terms energy: -222.015219 where: bonds (distance) C4'-P energy: -45.849 bonds (distance) P-C4' energy: -46.159 flat angles C4'-P-C4' energy: -41.844 flat angles P-C4'-P energy: -38.548 tors. eta vs tors. theta energy: -49.615 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -768.121652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.121652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.613719 (E_RNA) where: Base-Base interactions energy: -555.940 where: short stacking energy: -225.746 Base-Backbone interact. energy: -1.250 local terms energy: -211.423982 where: bonds (distance) C4'-P energy: -38.927 bonds (distance) P-C4' energy: -38.997 flat angles C4'-P-C4' energy: -48.664 flat angles P-C4'-P energy: -30.953 tors. eta vs tors. theta energy: -53.883 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -757.575315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.575315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.690108 (E_RNA) where: Base-Base interactions energy: -529.116 where: short stacking energy: -215.903 Base-Backbone interact. energy: -0.259 local terms energy: -229.315217 where: bonds (distance) C4'-P energy: -42.493 bonds (distance) P-C4' energy: -43.854 flat angles C4'-P-C4' energy: -42.381 flat angles P-C4'-P energy: -36.530 tors. eta vs tors. theta energy: -64.057 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -705.803296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.803296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.304935 (E_RNA) where: Base-Base interactions energy: -506.951 where: short stacking energy: -207.321 Base-Backbone interact. energy: 2.307 local terms energy: -201.661210 where: bonds (distance) C4'-P energy: -31.926 bonds (distance) P-C4' energy: -51.119 flat angles C4'-P-C4' energy: -48.228 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -46.195 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -693.793853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.793853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.659772 (E_RNA) where: Base-Base interactions energy: -482.883 where: short stacking energy: -194.153 Base-Backbone interact. energy: -1.219 local terms energy: -210.557639 where: bonds (distance) C4'-P energy: -38.858 bonds (distance) P-C4' energy: -47.191 flat angles C4'-P-C4' energy: -41.769 flat angles P-C4'-P energy: -34.807 tors. eta vs tors. theta energy: -47.933 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -693.427028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.427028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.901661 (E_RNA) where: Base-Base interactions energy: -488.595 where: short stacking energy: -189.762 Base-Backbone interact. energy: -0.560 local terms energy: -204.746375 where: bonds (distance) C4'-P energy: -32.162 bonds (distance) P-C4' energy: -47.083 flat angles C4'-P-C4' energy: -53.479 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -51.519 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -902.829325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.829325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.864413 (E_RNA) where: Base-Base interactions energy: -629.270 where: short stacking energy: -256.846 Base-Backbone interact. energy: 3.143 local terms energy: -277.737076 where: bonds (distance) C4'-P energy: -49.856 bonds (distance) P-C4' energy: -58.465 flat angles C4'-P-C4' energy: -53.512 flat angles P-C4'-P energy: -43.853 tors. eta vs tors. theta energy: -72.051 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -872.813722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.813722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.327432 (E_RNA) where: Base-Base interactions energy: -617.243 where: short stacking energy: -261.476 Base-Backbone interact. energy: 1.438 local terms energy: -257.523240 where: bonds (distance) C4'-P energy: -42.781 bonds (distance) P-C4' energy: -52.661 flat angles C4'-P-C4' energy: -54.032 flat angles P-C4'-P energy: -44.945 tors. eta vs tors. theta energy: -63.104 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -869.547686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.547686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.683905 (E_RNA) where: Base-Base interactions energy: -623.202 where: short stacking energy: -259.754 Base-Backbone interact. energy: 1.422 local terms energy: -248.903477 where: bonds (distance) C4'-P energy: -43.252 bonds (distance) P-C4' energy: -43.542 flat angles C4'-P-C4' energy: -53.881 flat angles P-C4'-P energy: -40.997 tors. eta vs tors. theta energy: -67.232 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -818.384332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.384332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.064623 (E_RNA) where: Base-Base interactions energy: -596.651 where: short stacking energy: -248.336 Base-Backbone interact. energy: 3.626 local terms energy: -227.039544 where: bonds (distance) C4'-P energy: -41.835 bonds (distance) P-C4' energy: -41.410 flat angles C4'-P-C4' energy: -50.298 flat angles P-C4'-P energy: -31.060 tors. eta vs tors. theta energy: -62.437 Dist. restrs. and SS energy: 1.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -783.620572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.620572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.788592 (E_RNA) where: Base-Base interactions energy: -556.376 where: short stacking energy: -228.367 Base-Backbone interact. energy: 2.312 local terms energy: -230.724357 where: bonds (distance) C4'-P energy: -50.585 bonds (distance) P-C4' energy: -42.250 flat angles C4'-P-C4' energy: -51.668 flat angles P-C4'-P energy: -29.346 tors. eta vs tors. theta energy: -56.876 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -777.544767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.544767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.003418 (E_RNA) where: Base-Base interactions energy: -549.831 where: short stacking energy: -213.590 Base-Backbone interact. energy: -1.126 local terms energy: -227.046224 where: bonds (distance) C4'-P energy: -44.445 bonds (distance) P-C4' energy: -44.147 flat angles C4'-P-C4' energy: -49.037 flat angles P-C4'-P energy: -31.491 tors. eta vs tors. theta energy: -57.925 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -775.397684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.397684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.904686 (E_RNA) where: Base-Base interactions energy: -562.073 where: short stacking energy: -235.765 Base-Backbone interact. energy: 0.188 local terms energy: -214.019976 where: bonds (distance) C4'-P energy: -41.984 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -52.425 flat angles P-C4'-P energy: -33.146 tors. eta vs tors. theta energy: -57.228 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -733.951243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.951243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.576605 (E_RNA) where: Base-Base interactions energy: -532.940 where: short stacking energy: -202.712 Base-Backbone interact. energy: -1.845 local terms energy: -200.791249 where: bonds (distance) C4'-P energy: -34.364 bonds (distance) P-C4' energy: -39.013 flat angles C4'-P-C4' energy: -40.852 flat angles P-C4'-P energy: -33.093 tors. eta vs tors. theta energy: -53.468 Dist. restrs. and SS energy: 1.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -700.445832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.445832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.640788 (E_RNA) where: Base-Base interactions energy: -506.300 where: short stacking energy: -198.894 Base-Backbone interact. energy: 1.104 local terms energy: -196.444851 where: bonds (distance) C4'-P energy: -43.346 bonds (distance) P-C4' energy: -40.758 flat angles C4'-P-C4' energy: -46.437 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -44.872 Dist. restrs. and SS energy: 1.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -672.203220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.203220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.278029 (E_RNA) where: Base-Base interactions energy: -474.002 where: short stacking energy: -191.876 Base-Backbone interact. energy: -2.166 local terms energy: -198.109936 where: bonds (distance) C4'-P energy: -45.894 bonds (distance) P-C4' energy: -32.047 flat angles C4'-P-C4' energy: -44.204 flat angles P-C4'-P energy: -31.676 tors. eta vs tors. theta energy: -44.288 Dist. restrs. and SS energy: 2.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -895.091299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.091299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.327198 (E_RNA) where: Base-Base interactions energy: -629.618 where: short stacking energy: -260.024 Base-Backbone interact. energy: -2.674 local terms energy: -264.034798 where: bonds (distance) C4'-P energy: -50.041 bonds (distance) P-C4' energy: -50.006 flat angles C4'-P-C4' energy: -57.851 flat angles P-C4'-P energy: -39.993 tors. eta vs tors. theta energy: -66.144 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -848.876031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.876031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.560205 (E_RNA) where: Base-Base interactions energy: -601.767 where: short stacking energy: -231.010 Base-Backbone interact. energy: -1.545 local terms energy: -247.248438 where: bonds (distance) C4'-P energy: -40.755 bonds (distance) P-C4' energy: -54.910 flat angles C4'-P-C4' energy: -59.763 flat angles P-C4'-P energy: -38.952 tors. eta vs tors. theta energy: -52.868 Dist. restrs. and SS energy: 1.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -868.807616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.807616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.872788 (E_RNA) where: Base-Base interactions energy: -620.712 where: short stacking energy: -251.375 Base-Backbone interact. energy: -0.113 local terms energy: -249.047896 where: bonds (distance) C4'-P energy: -47.216 bonds (distance) P-C4' energy: -54.461 flat angles C4'-P-C4' energy: -51.955 flat angles P-C4'-P energy: -30.830 tors. eta vs tors. theta energy: -64.587 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -835.864261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.864261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.591385 (E_RNA) where: Base-Base interactions energy: -584.374 where: short stacking energy: -241.815 Base-Backbone interact. energy: -0.904 local terms energy: -251.313900 where: bonds (distance) C4'-P energy: -43.715 bonds (distance) P-C4' energy: -54.756 flat angles C4'-P-C4' energy: -51.464 flat angles P-C4'-P energy: -34.599 tors. eta vs tors. theta energy: -66.781 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -832.111449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.111449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.970032 (E_RNA) where: Base-Base interactions energy: -576.164 where: short stacking energy: -256.862 Base-Backbone interact. energy: -1.515 local terms energy: -256.291332 where: bonds (distance) C4'-P energy: -42.708 bonds (distance) P-C4' energy: -49.199 flat angles C4'-P-C4' energy: -51.763 flat angles P-C4'-P energy: -43.126 tors. eta vs tors. theta energy: -69.496 Dist. restrs. and SS energy: 1.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -777.314342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.314342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.358343 (E_RNA) where: Base-Base interactions energy: -553.908 where: short stacking energy: -224.465 Base-Backbone interact. energy: -0.259 local terms energy: -224.191169 where: bonds (distance) C4'-P energy: -39.779 bonds (distance) P-C4' energy: -43.838 flat angles C4'-P-C4' energy: -42.046 flat angles P-C4'-P energy: -36.655 tors. eta vs tors. theta energy: -61.873 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -759.761895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.761895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.558491 (E_RNA) where: Base-Base interactions energy: -544.470 where: short stacking energy: -224.490 Base-Backbone interact. energy: 0.817 local terms energy: -216.905495 where: bonds (distance) C4'-P energy: -46.293 bonds (distance) P-C4' energy: -41.426 flat angles C4'-P-C4' energy: -43.067 flat angles P-C4'-P energy: -32.302 tors. eta vs tors. theta energy: -53.817 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -732.538333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.538333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.589971 (E_RNA) where: Base-Base interactions energy: -530.031 where: short stacking energy: -208.072 Base-Backbone interact. energy: -0.523 local terms energy: -203.035824 where: bonds (distance) C4'-P energy: -40.829 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -49.285 flat angles P-C4'-P energy: -36.216 tors. eta vs tors. theta energy: -50.781 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -698.298865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.298865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.475988 (E_RNA) where: Base-Base interactions energy: -498.608 where: short stacking energy: -196.451 Base-Backbone interact. energy: 0.395 local terms energy: -200.263408 where: bonds (distance) C4'-P energy: -37.953 bonds (distance) P-C4' energy: -47.447 flat angles C4'-P-C4' energy: -40.836 flat angles P-C4'-P energy: -31.030 tors. eta vs tors. theta energy: -42.999 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -707.084859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.084859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.571476 (E_RNA) where: Base-Base interactions energy: -514.992 where: short stacking energy: -196.333 Base-Backbone interact. energy: 0.165 local terms energy: -193.745041 where: bonds (distance) C4'-P energy: -37.300 bonds (distance) P-C4' energy: -40.431 flat angles C4'-P-C4' energy: -43.134 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -48.661 Dist. restrs. and SS energy: 1.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -903.749188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.749188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.120970 (E_RNA) where: Base-Base interactions energy: -636.930 where: short stacking energy: -278.874 Base-Backbone interact. energy: -1.243 local terms energy: -265.947932 where: bonds (distance) C4'-P energy: -53.122 bonds (distance) P-C4' energy: -47.302 flat angles C4'-P-C4' energy: -58.588 flat angles P-C4'-P energy: -35.075 tors. eta vs tors. theta energy: -71.861 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -890.844237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.844237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.704543 (E_RNA) where: Base-Base interactions energy: -625.645 where: short stacking energy: -264.327 Base-Backbone interact. energy: -1.989 local terms energy: -264.070343 where: bonds (distance) C4'-P energy: -45.106 bonds (distance) P-C4' energy: -53.242 flat angles C4'-P-C4' energy: -53.845 flat angles P-C4'-P energy: -37.721 tors. eta vs tors. theta energy: -74.157 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -820.656000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.656000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.118440 (E_RNA) where: Base-Base interactions energy: -580.336 where: short stacking energy: -246.016 Base-Backbone interact. energy: -1.758 local terms energy: -240.023654 where: bonds (distance) C4'-P energy: -43.840 bonds (distance) P-C4' energy: -48.440 flat angles C4'-P-C4' energy: -55.123 flat angles P-C4'-P energy: -35.485 tors. eta vs tors. theta energy: -57.136 Dist. restrs. and SS energy: 1.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -807.732616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.732616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.876026 (E_RNA) where: Base-Base interactions energy: -570.319 where: short stacking energy: -240.250 Base-Backbone interact. energy: -0.544 local terms energy: -238.012678 where: bonds (distance) C4'-P energy: -48.455 bonds (distance) P-C4' energy: -44.456 flat angles C4'-P-C4' energy: -52.537 flat angles P-C4'-P energy: -36.347 tors. eta vs tors. theta energy: -56.218 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -801.684800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.684800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.094437 (E_RNA) where: Base-Base interactions energy: -558.939 where: short stacking energy: -227.357 Base-Backbone interact. energy: -0.409 local terms energy: -242.746114 where: bonds (distance) C4'-P energy: -40.964 bonds (distance) P-C4' energy: -46.403 flat angles C4'-P-C4' energy: -54.708 flat angles P-C4'-P energy: -38.999 tors. eta vs tors. theta energy: -61.672 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -764.214944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.214944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.875551 (E_RNA) where: Base-Base interactions energy: -537.122 where: short stacking energy: -228.108 Base-Backbone interact. energy: 1.571 local terms energy: -229.324462 where: bonds (distance) C4'-P energy: -43.571 bonds (distance) P-C4' energy: -36.040 flat angles C4'-P-C4' energy: -55.911 flat angles P-C4'-P energy: -34.570 tors. eta vs tors. theta energy: -59.233 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -735.963451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.963451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.033854 (E_RNA) where: Base-Base interactions energy: -513.354 where: short stacking energy: -201.782 Base-Backbone interact. energy: 1.190 local terms energy: -225.870682 where: bonds (distance) C4'-P energy: -45.299 bonds (distance) P-C4' energy: -42.289 flat angles C4'-P-C4' energy: -48.741 flat angles P-C4'-P energy: -40.500 tors. eta vs tors. theta energy: -49.042 Dist. restrs. and SS energy: 2.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -725.461514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.461514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.173351 (E_RNA) where: Base-Base interactions energy: -528.142 where: short stacking energy: -212.974 Base-Backbone interact. energy: -0.973 local terms energy: -197.057962 where: bonds (distance) C4'-P energy: -29.367 bonds (distance) P-C4' energy: -43.343 flat angles C4'-P-C4' energy: -39.829 flat angles P-C4'-P energy: -32.446 tors. eta vs tors. theta energy: -52.072 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -704.422359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.422359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.192748 (E_RNA) where: Base-Base interactions energy: -506.366 where: short stacking energy: -206.387 Base-Backbone interact. energy: -0.167 local terms energy: -198.660199 where: bonds (distance) C4'-P energy: -36.318 bonds (distance) P-C4' energy: -39.371 flat angles C4'-P-C4' energy: -43.333 flat angles P-C4'-P energy: -27.207 tors. eta vs tors. theta energy: -52.431 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -676.491925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.491925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.608689 (E_RNA) where: Base-Base interactions energy: -498.005 where: short stacking energy: -192.768 Base-Backbone interact. energy: -0.209 local terms energy: -180.394562 where: bonds (distance) C4'-P energy: -24.196 bonds (distance) P-C4' energy: -39.075 flat angles C4'-P-C4' energy: -44.149 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -49.272 Dist. restrs. and SS energy: 2.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -914.909887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.909887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.811464 (E_RNA) where: Base-Base interactions energy: -645.339 where: short stacking energy: -258.073 Base-Backbone interact. energy: -0.056 local terms energy: -270.416185 where: bonds (distance) C4'-P energy: -51.274 bonds (distance) P-C4' energy: -50.542 flat angles C4'-P-C4' energy: -59.147 flat angles P-C4'-P energy: -42.009 tors. eta vs tors. theta energy: -67.445 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -861.916622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.916622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.843286 (E_RNA) where: Base-Base interactions energy: -601.165 where: short stacking energy: -253.169 Base-Backbone interact. energy: -1.140 local terms energy: -260.538219 where: bonds (distance) C4'-P energy: -59.692 bonds (distance) P-C4' energy: -48.563 flat angles C4'-P-C4' energy: -51.442 flat angles P-C4'-P energy: -34.561 tors. eta vs tors. theta energy: -66.281 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -847.846663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.846663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.585830 (E_RNA) where: Base-Base interactions energy: -596.890 where: short stacking energy: -260.473 Base-Backbone interact. energy: -1.785 local terms energy: -250.910814 where: bonds (distance) C4'-P energy: -46.707 bonds (distance) P-C4' energy: -42.507 flat angles C4'-P-C4' energy: -56.548 flat angles P-C4'-P energy: -38.746 tors. eta vs tors. theta energy: -66.402 Dist. restrs. and SS energy: 1.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -794.498883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.498883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.832082 (E_RNA) where: Base-Base interactions energy: -565.587 where: short stacking energy: -218.786 Base-Backbone interact. energy: -0.922 local terms energy: -228.322975 where: bonds (distance) C4'-P energy: -42.175 bonds (distance) P-C4' energy: -51.383 flat angles C4'-P-C4' energy: -50.883 flat angles P-C4'-P energy: -33.925 tors. eta vs tors. theta energy: -49.957 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -773.370784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.370784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.469126 (E_RNA) where: Base-Base interactions energy: -542.411 where: short stacking energy: -232.956 Base-Backbone interact. energy: -1.512 local terms energy: -229.546048 where: bonds (distance) C4'-P energy: -43.496 bonds (distance) P-C4' energy: -46.109 flat angles C4'-P-C4' energy: -56.545 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -59.730 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -789.068347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.068347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.588208 (E_RNA) where: Base-Base interactions energy: -565.505 where: short stacking energy: -243.141 Base-Backbone interact. energy: -1.301 local terms energy: -223.782539 where: bonds (distance) C4'-P energy: -39.021 bonds (distance) P-C4' energy: -36.248 flat angles C4'-P-C4' energy: -46.568 flat angles P-C4'-P energy: -39.812 tors. eta vs tors. theta energy: -62.135 Dist. restrs. and SS energy: 1.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -725.883231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.883231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.667862 (E_RNA) where: Base-Base interactions energy: -498.769 where: short stacking energy: -214.579 Base-Backbone interact. energy: -1.905 local terms energy: -226.993536 where: bonds (distance) C4'-P energy: -39.599 bonds (distance) P-C4' energy: -51.103 flat angles C4'-P-C4' energy: -52.677 flat angles P-C4'-P energy: -30.953 tors. eta vs tors. theta energy: -52.661 Dist. restrs. and SS energy: 1.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -709.077051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.077051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.168544 (E_RNA) where: Base-Base interactions energy: -505.622 where: short stacking energy: -187.472 Base-Backbone interact. energy: -0.446 local terms energy: -203.100659 where: bonds (distance) C4'-P energy: -43.206 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -47.524 flat angles P-C4'-P energy: -30.256 tors. eta vs tors. theta energy: -53.270 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -733.448631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.448631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.278235 (E_RNA) where: Base-Base interactions energy: -531.194 where: short stacking energy: -216.714 Base-Backbone interact. energy: -2.548 local terms energy: -200.536175 where: bonds (distance) C4'-P energy: -31.835 bonds (distance) P-C4' energy: -45.098 flat angles C4'-P-C4' energy: -40.607 flat angles P-C4'-P energy: -27.139 tors. eta vs tors. theta energy: -55.857 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -687.129999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.129999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.735497 (E_RNA) where: Base-Base interactions energy: -488.723 where: short stacking energy: -209.508 Base-Backbone interact. energy: -1.234 local terms energy: -197.778716 where: bonds (distance) C4'-P energy: -33.134 bonds (distance) P-C4' energy: -38.112 flat angles C4'-P-C4' energy: -47.216 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -55.652 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -906.551376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.551376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.871115 (E_RNA) where: Base-Base interactions energy: -646.311 where: short stacking energy: -268.293 Base-Backbone interact. energy: -0.534 local terms energy: -261.025517 where: bonds (distance) C4'-P energy: -48.587 bonds (distance) P-C4' energy: -49.006 flat angles C4'-P-C4' energy: -53.699 flat angles P-C4'-P energy: -37.770 tors. eta vs tors. theta energy: -71.964 Dist. restrs. and SS energy: 1.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -867.069715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.069715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.463749 (E_RNA) where: Base-Base interactions energy: -625.047 where: short stacking energy: -261.966 Base-Backbone interact. energy: -0.674 local terms energy: -241.743319 where: bonds (distance) C4'-P energy: -44.404 bonds (distance) P-C4' energy: -47.408 flat angles C4'-P-C4' energy: -40.101 flat angles P-C4'-P energy: -39.083 tors. eta vs tors. theta energy: -70.747 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -841.981367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.981367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.117593 (E_RNA) where: Base-Base interactions energy: -602.644 where: short stacking energy: -255.977 Base-Backbone interact. energy: -0.843 local terms energy: -239.630009 where: bonds (distance) C4'-P energy: -42.112 bonds (distance) P-C4' energy: -42.205 flat angles C4'-P-C4' energy: -55.735 flat angles P-C4'-P energy: -32.351 tors. eta vs tors. theta energy: -67.227 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -811.160269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.160269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.887993 (E_RNA) where: Base-Base interactions energy: -571.412 where: short stacking energy: -238.320 Base-Backbone interact. energy: -1.088 local terms energy: -239.388130 where: bonds (distance) C4'-P energy: -44.883 bonds (distance) P-C4' energy: -47.186 flat angles C4'-P-C4' energy: -50.645 flat angles P-C4'-P energy: -33.045 tors. eta vs tors. theta energy: -63.629 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -800.591219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.591219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.595635 (E_RNA) where: Base-Base interactions energy: -569.331 where: short stacking energy: -233.784 Base-Backbone interact. energy: 1.411 local terms energy: -233.676158 where: bonds (distance) C4'-P energy: -50.406 bonds (distance) P-C4' energy: -40.371 flat angles C4'-P-C4' energy: -54.243 flat angles P-C4'-P energy: -37.098 tors. eta vs tors. theta energy: -51.557 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -756.595466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.595466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.965952 (E_RNA) where: Base-Base interactions energy: -546.115 where: short stacking energy: -230.776 Base-Backbone interact. energy: 3.145 local terms energy: -213.996068 where: bonds (distance) C4'-P energy: -34.093 bonds (distance) P-C4' energy: -40.160 flat angles C4'-P-C4' energy: -48.256 flat angles P-C4'-P energy: -34.357 tors. eta vs tors. theta energy: -57.130 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -756.090178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.090178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.606889 (E_RNA) where: Base-Base interactions energy: -546.299 where: short stacking energy: -218.435 Base-Backbone interact. energy: 1.322 local terms energy: -211.630602 where: bonds (distance) C4'-P energy: -37.451 bonds (distance) P-C4' energy: -42.704 flat angles C4'-P-C4' energy: -47.102 flat angles P-C4'-P energy: -33.041 tors. eta vs tors. theta energy: -51.332 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -744.293115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.293115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.824779 (E_RNA) where: Base-Base interactions energy: -537.762 where: short stacking energy: -207.996 Base-Backbone interact. energy: 1.810 local terms energy: -209.873375 where: bonds (distance) C4'-P energy: -40.037 bonds (distance) P-C4' energy: -35.413 flat angles C4'-P-C4' energy: -50.187 flat angles P-C4'-P energy: -32.474 tors. eta vs tors. theta energy: -51.763 Dist. restrs. and SS energy: 1.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -701.576937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.576937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.137216 (E_RNA) where: Base-Base interactions energy: -524.110 where: short stacking energy: -208.169 Base-Backbone interact. energy: -0.824 local terms energy: -177.203366 where: bonds (distance) C4'-P energy: -32.526 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -41.088 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: -51.035 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -693.600591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.600591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.146764 (E_RNA) where: Base-Base interactions energy: -497.033 where: short stacking energy: -193.445 Base-Backbone interact. energy: -0.138 local terms energy: -196.975777 where: bonds (distance) C4'-P energy: -42.684 bonds (distance) P-C4' energy: -38.597 flat angles C4'-P-C4' energy: -48.546 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -44.375 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -901.746853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.746853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.572852 (E_RNA) where: Base-Base interactions energy: -639.601 where: short stacking energy: -265.401 Base-Backbone interact. energy: 1.549 local terms energy: -265.521574 where: bonds (distance) C4'-P energy: -50.929 bonds (distance) P-C4' energy: -55.727 flat angles C4'-P-C4' energy: -54.732 flat angles P-C4'-P energy: -39.693 tors. eta vs tors. theta energy: -64.440 Dist. restrs. and SS energy: 1.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -850.877363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.877363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.347404 (E_RNA) where: Base-Base interactions energy: -596.335 where: short stacking energy: -238.330 Base-Backbone interact. energy: -0.859 local terms energy: -254.153073 where: bonds (distance) C4'-P energy: -47.789 bonds (distance) P-C4' energy: -50.791 flat angles C4'-P-C4' energy: -55.129 flat angles P-C4'-P energy: -36.009 tors. eta vs tors. theta energy: -64.436 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -861.816104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.816104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.118868 (E_RNA) where: Base-Base interactions energy: -620.704 where: short stacking energy: -267.245 Base-Backbone interact. energy: 0.645 local terms energy: -243.059300 where: bonds (distance) C4'-P energy: -38.710 bonds (distance) P-C4' energy: -46.258 flat angles C4'-P-C4' energy: -53.020 flat angles P-C4'-P energy: -34.292 tors. eta vs tors. theta energy: -70.779 Dist. restrs. and SS energy: 1.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -809.552497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.552497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.775578 (E_RNA) where: Base-Base interactions energy: -572.428 where: short stacking energy: -234.814 Base-Backbone interact. energy: -1.907 local terms energy: -235.441485 where: bonds (distance) C4'-P energy: -47.801 bonds (distance) P-C4' energy: -39.146 flat angles C4'-P-C4' energy: -59.491 flat angles P-C4'-P energy: -30.597 tors. eta vs tors. theta energy: -58.407 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -786.697662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.697662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.342552 (E_RNA) where: Base-Base interactions energy: -557.191 where: short stacking energy: -237.713 Base-Backbone interact. energy: -1.593 local terms energy: -228.559132 where: bonds (distance) C4'-P energy: -44.356 bonds (distance) P-C4' energy: -50.246 flat angles C4'-P-C4' energy: -49.058 flat angles P-C4'-P energy: -33.065 tors. eta vs tors. theta energy: -51.834 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -780.064186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.064186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.113532 (E_RNA) where: Base-Base interactions energy: -560.068 where: short stacking energy: -217.464 Base-Backbone interact. energy: -1.821 local terms energy: -218.225189 where: bonds (distance) C4'-P energy: -45.562 bonds (distance) P-C4' energy: -39.176 flat angles C4'-P-C4' energy: -50.330 flat angles P-C4'-P energy: -32.247 tors. eta vs tors. theta energy: -50.910 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -762.004294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.004294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.655659 (E_RNA) where: Base-Base interactions energy: -530.912 where: short stacking energy: -219.820 Base-Backbone interact. energy: -0.161 local terms energy: -231.582336 where: bonds (distance) C4'-P energy: -49.879 bonds (distance) P-C4' energy: -44.134 flat angles C4'-P-C4' energy: -52.424 flat angles P-C4'-P energy: -26.949 tors. eta vs tors. theta energy: -58.197 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -715.271380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.271380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.809892 (E_RNA) where: Base-Base interactions energy: -522.452 where: short stacking energy: -220.111 Base-Backbone interact. energy: 0.255 local terms energy: -193.613174 where: bonds (distance) C4'-P energy: -27.869 bonds (distance) P-C4' energy: -41.620 flat angles C4'-P-C4' energy: -45.077 flat angles P-C4'-P energy: -26.031 tors. eta vs tors. theta energy: -53.016 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -688.177812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.177812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.823320 (E_RNA) where: Base-Base interactions energy: -482.410 where: short stacking energy: -208.567 Base-Backbone interact. energy: 0.994 local terms energy: -207.406662 where: bonds (distance) C4'-P energy: -32.911 bonds (distance) P-C4' energy: -44.324 flat angles C4'-P-C4' energy: -47.417 flat angles P-C4'-P energy: -32.697 tors. eta vs tors. theta energy: -50.058 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -649.272723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.272723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.731902 (E_RNA) where: Base-Base interactions energy: -451.309 where: short stacking energy: -170.395 Base-Backbone interact. energy: 1.226 local terms energy: -199.649283 where: bonds (distance) C4'-P energy: -49.807 bonds (distance) P-C4' energy: -45.134 flat angles C4'-P-C4' energy: -39.648 flat angles P-C4'-P energy: -31.268 tors. eta vs tors. theta energy: -33.792 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -884.005773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.005773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.230789 (E_RNA) where: Base-Base interactions energy: -629.988 where: short stacking energy: -260.128 Base-Backbone interact. energy: 1.272 local terms energy: -256.515283 where: bonds (distance) C4'-P energy: -54.305 bonds (distance) P-C4' energy: -52.520 flat angles C4'-P-C4' energy: -54.087 flat angles P-C4'-P energy: -27.329 tors. eta vs tors. theta energy: -68.274 Dist. restrs. and SS energy: 1.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -863.539780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.539780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.072775 (E_RNA) where: Base-Base interactions energy: -624.179 where: short stacking energy: -248.164 Base-Backbone interact. energy: -2.455 local terms energy: -237.438645 where: bonds (distance) C4'-P energy: -47.766 bonds (distance) P-C4' energy: -38.025 flat angles C4'-P-C4' energy: -47.541 flat angles P-C4'-P energy: -38.028 tors. eta vs tors. theta energy: -66.079 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -856.390854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.390854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.893021 (E_RNA) where: Base-Base interactions energy: -599.438 where: short stacking energy: -256.280 Base-Backbone interact. energy: -3.627 local terms energy: -253.828138 where: bonds (distance) C4'-P energy: -47.741 bonds (distance) P-C4' energy: -40.354 flat angles C4'-P-C4' energy: -59.236 flat angles P-C4'-P energy: -40.224 tors. eta vs tors. theta energy: -66.273 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -799.391250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.391250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.985722 (E_RNA) where: Base-Base interactions energy: -566.474 where: short stacking energy: -244.086 Base-Backbone interact. energy: -1.581 local terms energy: -231.930523 where: bonds (distance) C4'-P energy: -34.445 bonds (distance) P-C4' energy: -48.575 flat angles C4'-P-C4' energy: -50.804 flat angles P-C4'-P energy: -37.992 tors. eta vs tors. theta energy: -60.115 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -788.290531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.290531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.814321 (E_RNA) where: Base-Base interactions energy: -568.692 where: short stacking energy: -224.207 Base-Backbone interact. energy: -0.770 local terms energy: -219.352633 where: bonds (distance) C4'-P energy: -42.664 bonds (distance) P-C4' energy: -41.248 flat angles C4'-P-C4' energy: -46.549 flat angles P-C4'-P energy: -34.959 tors. eta vs tors. theta energy: -53.933 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -744.468986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.468986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.353652 (E_RNA) where: Base-Base interactions energy: -522.203 where: short stacking energy: -223.894 Base-Backbone interact. energy: -1.170 local terms energy: -221.980746 where: bonds (distance) C4'-P energy: -46.334 bonds (distance) P-C4' energy: -45.362 flat angles C4'-P-C4' energy: -44.908 flat angles P-C4'-P energy: -38.655 tors. eta vs tors. theta energy: -46.722 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -767.618754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.618754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.875255 (E_RNA) where: Base-Base interactions energy: -536.905 where: short stacking energy: -223.427 Base-Backbone interact. energy: -4.498 local terms energy: -226.472239 where: bonds (distance) C4'-P energy: -44.836 bonds (distance) P-C4' energy: -44.434 flat angles C4'-P-C4' energy: -47.939 flat angles P-C4'-P energy: -30.918 tors. eta vs tors. theta energy: -58.345 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -719.455959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.455959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.228841 (E_RNA) where: Base-Base interactions energy: -523.436 where: short stacking energy: -217.980 Base-Backbone interact. energy: 0.238 local terms energy: -197.031249 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -43.805 flat angles C4'-P-C4' energy: -43.611 flat angles P-C4'-P energy: -32.304 tors. eta vs tors. theta energy: -51.459 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -682.087808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.087808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.575941 (E_RNA) where: Base-Base interactions energy: -470.244 where: short stacking energy: -177.485 Base-Backbone interact. energy: 0.273 local terms energy: -212.605641 where: bonds (distance) C4'-P energy: -37.636 bonds (distance) P-C4' energy: -49.155 flat angles C4'-P-C4' energy: -49.554 flat angles P-C4'-P energy: -32.146 tors. eta vs tors. theta energy: -44.115 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -676.491021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.491021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.106978 (E_RNA) where: Base-Base interactions energy: -490.290 where: short stacking energy: -195.165 Base-Backbone interact. energy: -0.685 local terms energy: -187.132239 where: bonds (distance) C4'-P energy: -35.891 bonds (distance) P-C4' energy: -41.431 flat angles C4'-P-C4' energy: -42.781 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -45.035 Dist. restrs. and SS energy: 1.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -892.097002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.097002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.200254 (E_RNA) where: Base-Base interactions energy: -642.599 where: short stacking energy: -267.592 Base-Backbone interact. energy: -0.395 local terms energy: -250.206548 where: bonds (distance) C4'-P energy: -43.638 bonds (distance) P-C4' energy: -44.082 flat angles C4'-P-C4' energy: -50.508 flat angles P-C4'-P energy: -44.673 tors. eta vs tors. theta energy: -67.306 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -870.358634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.358634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.579066 (E_RNA) where: Base-Base interactions energy: -608.791 where: short stacking energy: -246.076 Base-Backbone interact. energy: -0.888 local terms energy: -261.900146 where: bonds (distance) C4'-P energy: -47.649 bonds (distance) P-C4' energy: -52.860 flat angles C4'-P-C4' energy: -57.906 flat angles P-C4'-P energy: -35.462 tors. eta vs tors. theta energy: -68.023 Dist. restrs. and SS energy: 1.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -840.083650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.083650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.076037 (E_RNA) where: Base-Base interactions energy: -596.911 where: short stacking energy: -244.000 Base-Backbone interact. energy: -0.114 local terms energy: -244.051617 where: bonds (distance) C4'-P energy: -43.041 bonds (distance) P-C4' energy: -39.462 flat angles C4'-P-C4' energy: -53.144 flat angles P-C4'-P energy: -42.790 tors. eta vs tors. theta energy: -65.614 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -798.172530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.172530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.183215 (E_RNA) where: Base-Base interactions energy: -568.934 where: short stacking energy: -223.517 Base-Backbone interact. energy: -1.263 local terms energy: -228.985805 where: bonds (distance) C4'-P energy: -49.952 bonds (distance) P-C4' energy: -48.571 flat angles C4'-P-C4' energy: -42.651 flat angles P-C4'-P energy: -38.995 tors. eta vs tors. theta energy: -48.816 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -806.600085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.600085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.581247 (E_RNA) where: Base-Base interactions energy: -569.691 where: short stacking energy: -242.574 Base-Backbone interact. energy: -1.662 local terms energy: -237.228585 where: bonds (distance) C4'-P energy: -50.186 bonds (distance) P-C4' energy: -42.303 flat angles C4'-P-C4' energy: -52.805 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -67.010 Dist. restrs. and SS energy: 1.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -754.559985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.559985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.586308 (E_RNA) where: Base-Base interactions energy: -541.868 where: short stacking energy: -211.592 Base-Backbone interact. energy: 3.547 local terms energy: -217.264445 where: bonds (distance) C4'-P energy: -49.867 bonds (distance) P-C4' energy: -39.484 flat angles C4'-P-C4' energy: -44.495 flat angles P-C4'-P energy: -30.870 tors. eta vs tors. theta energy: -52.548 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -734.970497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.970497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.003922 (E_RNA) where: Base-Base interactions energy: -521.335 where: short stacking energy: -205.281 Base-Backbone interact. energy: -0.469 local terms energy: -214.199919 where: bonds (distance) C4'-P energy: -38.707 bonds (distance) P-C4' energy: -41.697 flat angles C4'-P-C4' energy: -50.017 flat angles P-C4'-P energy: -37.591 tors. eta vs tors. theta energy: -46.188 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -716.558869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.558869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.137902 (E_RNA) where: Base-Base interactions energy: -513.437 where: short stacking energy: -199.832 Base-Backbone interact. energy: -0.827 local terms energy: -202.874637 where: bonds (distance) C4'-P energy: -47.866 bonds (distance) P-C4' energy: -45.291 flat angles C4'-P-C4' energy: -37.047 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -49.647 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -739.257111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.257111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.531366 (E_RNA) where: Base-Base interactions energy: -543.585 where: short stacking energy: -215.664 Base-Backbone interact. energy: -0.549 local terms energy: -195.397257 where: bonds (distance) C4'-P energy: -26.584 bonds (distance) P-C4' energy: -47.384 flat angles C4'-P-C4' energy: -35.291 flat angles P-C4'-P energy: -28.252 tors. eta vs tors. theta energy: -57.887 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -662.187816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.187816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.470144 (E_RNA) where: Base-Base interactions energy: -485.530 where: short stacking energy: -198.851 Base-Backbone interact. energy: -0.097 local terms energy: -177.843629 where: bonds (distance) C4'-P energy: -34.362 bonds (distance) P-C4' energy: -34.508 flat angles C4'-P-C4' energy: -36.647 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -48.842 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -885.853804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.853804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.944247 (E_RNA) where: Base-Base interactions energy: -617.401 where: short stacking energy: -267.218 Base-Backbone interact. energy: -0.365 local terms energy: -268.178352 where: bonds (distance) C4'-P energy: -43.609 bonds (distance) P-C4' energy: -53.850 flat angles C4'-P-C4' energy: -55.652 flat angles P-C4'-P energy: -42.615 tors. eta vs tors. theta energy: -72.452 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -875.125024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.125024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.606801 (E_RNA) where: Base-Base interactions energy: -627.143 where: short stacking energy: -257.123 Base-Backbone interact. energy: 2.028 local terms energy: -250.491641 where: bonds (distance) C4'-P energy: -47.297 bonds (distance) P-C4' energy: -39.163 flat angles C4'-P-C4' energy: -52.970 flat angles P-C4'-P energy: -41.733 tors. eta vs tors. theta energy: -69.329 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -845.983848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.983848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.623052 (E_RNA) where: Base-Base interactions energy: -596.293 where: short stacking energy: -244.162 Base-Backbone interact. energy: -0.475 local terms energy: -249.855163 where: bonds (distance) C4'-P energy: -44.700 bonds (distance) P-C4' energy: -56.271 flat angles C4'-P-C4' energy: -52.008 flat angles P-C4'-P energy: -38.970 tors. eta vs tors. theta energy: -57.907 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -823.182384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.182384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.259379 (E_RNA) where: Base-Base interactions energy: -578.090 where: short stacking energy: -243.290 Base-Backbone interact. energy: -1.976 local terms energy: -244.193537 where: bonds (distance) C4'-P energy: -46.848 bonds (distance) P-C4' energy: -44.989 flat angles C4'-P-C4' energy: -56.056 flat angles P-C4'-P energy: -34.701 tors. eta vs tors. theta energy: -61.600 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -763.286964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.286964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.017616 (E_RNA) where: Base-Base interactions energy: -557.042 where: short stacking energy: -230.218 Base-Backbone interact. energy: 1.275 local terms energy: -208.249903 where: bonds (distance) C4'-P energy: -39.230 bonds (distance) P-C4' energy: -47.848 flat angles C4'-P-C4' energy: -42.458 flat angles P-C4'-P energy: -28.917 tors. eta vs tors. theta energy: -49.796 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -769.279239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.279239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.563175 (E_RNA) where: Base-Base interactions energy: -555.845 where: short stacking energy: -230.150 Base-Backbone interact. energy: 4.858 local terms energy: -218.576446 where: bonds (distance) C4'-P energy: -44.658 bonds (distance) P-C4' energy: -40.820 flat angles C4'-P-C4' energy: -41.633 flat angles P-C4'-P energy: -29.545 tors. eta vs tors. theta energy: -61.920 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -766.418852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.418852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.812665 (E_RNA) where: Base-Base interactions energy: -548.727 where: short stacking energy: -225.258 Base-Backbone interact. energy: 0.142 local terms energy: -218.227975 where: bonds (distance) C4'-P energy: -40.937 bonds (distance) P-C4' energy: -39.525 flat angles C4'-P-C4' energy: -48.555 flat angles P-C4'-P energy: -37.791 tors. eta vs tors. theta energy: -51.421 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -713.476134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.476134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.691161 (E_RNA) where: Base-Base interactions energy: -519.470 where: short stacking energy: -200.363 Base-Backbone interact. energy: 0.317 local terms energy: -194.538193 where: bonds (distance) C4'-P energy: -31.926 bonds (distance) P-C4' energy: -50.389 flat angles C4'-P-C4' energy: -43.228 flat angles P-C4'-P energy: -29.722 tors. eta vs tors. theta energy: -39.273 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -703.300557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.300557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.060755 (E_RNA) where: Base-Base interactions energy: -509.811 where: short stacking energy: -211.308 Base-Backbone interact. energy: -1.232 local terms energy: -194.017475 where: bonds (distance) C4'-P energy: -34.466 bonds (distance) P-C4' energy: -33.514 flat angles C4'-P-C4' energy: -42.279 flat angles P-C4'-P energy: -32.091 tors. eta vs tors. theta energy: -51.667 Dist. restrs. and SS energy: 1.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -651.290085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.290085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.555669 (E_RNA) where: Base-Base interactions energy: -486.956 where: short stacking energy: -177.977 Base-Backbone interact. energy: 0.880 local terms energy: -166.480355 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -35.440 flat angles C4'-P-C4' energy: -42.210 flat angles P-C4'-P energy: -31.157 tors. eta vs tors. theta energy: -33.156 Dist. restrs. and SS energy: 1.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -892.851049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.851049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.946088 (E_RNA) where: Base-Base interactions energy: -630.100 where: short stacking energy: -251.274 Base-Backbone interact. energy: -0.834 local terms energy: -262.012300 where: bonds (distance) C4'-P energy: -46.020 bonds (distance) P-C4' energy: -53.324 flat angles C4'-P-C4' energy: -54.142 flat angles P-C4'-P energy: -42.540 tors. eta vs tors. theta energy: -65.986 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -872.977334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.977334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.566758 (E_RNA) where: Base-Base interactions energy: -605.556 where: short stacking energy: -253.644 Base-Backbone interact. energy: 1.594 local terms energy: -270.604883 where: bonds (distance) C4'-P energy: -52.059 bonds (distance) P-C4' energy: -50.294 flat angles C4'-P-C4' energy: -58.783 flat angles P-C4'-P energy: -42.424 tors. eta vs tors. theta energy: -67.045 Dist. restrs. and SS energy: 1.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -842.308682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.308682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.146878 (E_RNA) where: Base-Base interactions energy: -599.774 where: short stacking energy: -240.393 Base-Backbone interact. energy: 0.314 local terms energy: -243.686966 where: bonds (distance) C4'-P energy: -42.627 bonds (distance) P-C4' energy: -44.842 flat angles C4'-P-C4' energy: -55.262 flat angles P-C4'-P energy: -36.612 tors. eta vs tors. theta energy: -64.344 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -842.345388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.345388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.146442 (E_RNA) where: Base-Base interactions energy: -602.841 where: short stacking energy: -247.537 Base-Backbone interact. energy: -0.809 local terms energy: -239.495890 where: bonds (distance) C4'-P energy: -41.872 bonds (distance) P-C4' energy: -46.891 flat angles C4'-P-C4' energy: -48.365 flat angles P-C4'-P energy: -35.379 tors. eta vs tors. theta energy: -66.989 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -809.491491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.491491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.548909 (E_RNA) where: Base-Base interactions energy: -575.385 where: short stacking energy: -236.837 Base-Backbone interact. energy: -0.663 local terms energy: -234.501249 where: bonds (distance) C4'-P energy: -43.943 bonds (distance) P-C4' energy: -42.324 flat angles C4'-P-C4' energy: -51.441 flat angles P-C4'-P energy: -32.413 tors. eta vs tors. theta energy: -64.380 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -782.204900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.204900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.556180 (E_RNA) where: Base-Base interactions energy: -563.710 where: short stacking energy: -237.051 Base-Backbone interact. energy: 3.974 local terms energy: -222.820098 where: bonds (distance) C4'-P energy: -41.742 bonds (distance) P-C4' energy: -38.908 flat angles C4'-P-C4' energy: -50.901 flat angles P-C4'-P energy: -31.873 tors. eta vs tors. theta energy: -59.396 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -762.660117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.660117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.205612 (E_RNA) where: Base-Base interactions energy: -544.362 where: short stacking energy: -226.591 Base-Backbone interact. energy: -2.143 local terms energy: -216.701053 where: bonds (distance) C4'-P energy: -41.178 bonds (distance) P-C4' energy: -49.341 flat angles C4'-P-C4' energy: -48.137 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -52.611 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -724.403388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.403388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.956648 (E_RNA) where: Base-Base interactions energy: -524.367 where: short stacking energy: -216.837 Base-Backbone interact. energy: -0.773 local terms energy: -199.816458 where: bonds (distance) C4'-P energy: -37.470 bonds (distance) P-C4' energy: -43.289 flat angles C4'-P-C4' energy: -45.870 flat angles P-C4'-P energy: -30.246 tors. eta vs tors. theta energy: -42.941 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -691.222308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.222308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.544253 (E_RNA) where: Base-Base interactions energy: -503.940 where: short stacking energy: -210.648 Base-Backbone interact. energy: -0.154 local terms energy: -187.450831 where: bonds (distance) C4'-P energy: -34.384 bonds (distance) P-C4' energy: -39.503 flat angles C4'-P-C4' energy: -37.162 flat angles P-C4'-P energy: -27.451 tors. eta vs tors. theta energy: -48.951 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -676.972703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.972703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.133259 (E_RNA) where: Base-Base interactions energy: -497.184 where: short stacking energy: -192.978 Base-Backbone interact. energy: 4.598 local terms energy: -185.546460 where: bonds (distance) C4'-P energy: -30.696 bonds (distance) P-C4' energy: -33.011 flat angles C4'-P-C4' energy: -51.897 flat angles P-C4'-P energy: -27.695 tors. eta vs tors. theta energy: -42.247 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -894.157710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.157710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.021736 (E_RNA) where: Base-Base interactions energy: -626.862 where: short stacking energy: -254.273 Base-Backbone interact. energy: -2.931 local terms energy: -265.228670 where: bonds (distance) C4'-P energy: -48.704 bonds (distance) P-C4' energy: -53.089 flat angles C4'-P-C4' energy: -58.599 flat angles P-C4'-P energy: -39.592 tors. eta vs tors. theta energy: -65.244 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -867.758272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.758272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.195178 (E_RNA) where: Base-Base interactions energy: -619.415 where: short stacking energy: -255.338 Base-Backbone interact. energy: -0.522 local terms energy: -248.257936 where: bonds (distance) C4'-P energy: -40.210 bonds (distance) P-C4' energy: -52.865 flat angles C4'-P-C4' energy: -51.071 flat angles P-C4'-P energy: -39.355 tors. eta vs tors. theta energy: -64.758 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -870.159939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.159939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.987945 (E_RNA) where: Base-Base interactions energy: -613.603 where: short stacking energy: -254.069 Base-Backbone interact. energy: -0.605 local terms energy: -256.779610 where: bonds (distance) C4'-P energy: -47.202 bonds (distance) P-C4' energy: -47.959 flat angles C4'-P-C4' energy: -59.343 flat angles P-C4'-P energy: -35.015 tors. eta vs tors. theta energy: -67.261 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -857.330507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.330507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.254719 (E_RNA) where: Base-Base interactions energy: -605.621 where: short stacking energy: -248.704 Base-Backbone interact. energy: -1.705 local terms energy: -250.928079 where: bonds (distance) C4'-P energy: -45.668 bonds (distance) P-C4' energy: -50.074 flat angles C4'-P-C4' energy: -52.597 flat angles P-C4'-P energy: -38.199 tors. eta vs tors. theta energy: -64.390 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -797.565725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.565725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.502698 (E_RNA) where: Base-Base interactions energy: -568.132 where: short stacking energy: -225.771 Base-Backbone interact. energy: -1.118 local terms energy: -229.252423 where: bonds (distance) C4'-P energy: -47.813 bonds (distance) P-C4' energy: -42.812 flat angles C4'-P-C4' energy: -52.834 flat angles P-C4'-P energy: -30.786 tors. eta vs tors. theta energy: -55.007 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -781.134984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.134984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.323397 (E_RNA) where: Base-Base interactions energy: -568.501 where: short stacking energy: -215.381 Base-Backbone interact. energy: -1.482 local terms energy: -212.341235 where: bonds (distance) C4'-P energy: -37.704 bonds (distance) P-C4' energy: -47.053 flat angles C4'-P-C4' energy: -42.633 flat angles P-C4'-P energy: -32.157 tors. eta vs tors. theta energy: -52.793 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -742.845883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.845883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.867049 (E_RNA) where: Base-Base interactions energy: -521.765 where: short stacking energy: -218.638 Base-Backbone interact. energy: -2.507 local terms energy: -219.595631 where: bonds (distance) C4'-P energy: -40.398 bonds (distance) P-C4' energy: -49.636 flat angles C4'-P-C4' energy: -53.409 flat angles P-C4'-P energy: -26.928 tors. eta vs tors. theta energy: -49.224 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -725.501382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.501382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.311685 (E_RNA) where: Base-Base interactions energy: -543.347 where: short stacking energy: -218.145 Base-Backbone interact. energy: -1.070 local terms energy: -181.894606 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -22.668 flat angles C4'-P-C4' energy: -46.083 flat angles P-C4'-P energy: -37.571 tors. eta vs tors. theta energy: -47.673 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -710.807955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.807955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.982929 (E_RNA) where: Base-Base interactions energy: -506.082 where: short stacking energy: -207.892 Base-Backbone interact. energy: -0.575 local terms energy: -205.325389 where: bonds (distance) C4'-P energy: -43.773 bonds (distance) P-C4' energy: -39.987 flat angles C4'-P-C4' energy: -47.896 flat angles P-C4'-P energy: -32.553 tors. eta vs tors. theta energy: -41.117 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -671.156050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.156050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.555072 (E_RNA) where: Base-Base interactions energy: -491.044 where: short stacking energy: -185.618 Base-Backbone interact. energy: -1.700 local terms energy: -178.810662 where: bonds (distance) C4'-P energy: -42.865 bonds (distance) P-C4' energy: -37.512 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -31.218 tors. eta vs tors. theta energy: -36.380 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -876.403370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.403370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.305132 (E_RNA) where: Base-Base interactions energy: -608.042 where: short stacking energy: -258.516 Base-Backbone interact. energy: -1.841 local terms energy: -267.422430 where: bonds (distance) C4'-P energy: -50.357 bonds (distance) P-C4' energy: -49.128 flat angles C4'-P-C4' energy: -55.464 flat angles P-C4'-P energy: -44.015 tors. eta vs tors. theta energy: -68.458 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -863.474192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.474192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.198466 (E_RNA) where: Base-Base interactions energy: -616.231 where: short stacking energy: -252.558 Base-Backbone interact. energy: -1.828 local terms energy: -246.139152 where: bonds (distance) C4'-P energy: -41.705 bonds (distance) P-C4' energy: -49.645 flat angles C4'-P-C4' energy: -54.593 flat angles P-C4'-P energy: -33.826 tors. eta vs tors. theta energy: -66.370 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -830.361973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.361973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.671748 (E_RNA) where: Base-Base interactions energy: -592.474 where: short stacking energy: -244.590 Base-Backbone interact. energy: -1.540 local terms energy: -236.656892 where: bonds (distance) C4'-P energy: -44.470 bonds (distance) P-C4' energy: -49.201 flat angles C4'-P-C4' energy: -53.394 flat angles P-C4'-P energy: -32.238 tors. eta vs tors. theta energy: -57.352 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -814.791161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.791161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.030026 (E_RNA) where: Base-Base interactions energy: -571.789 where: short stacking energy: -231.324 Base-Backbone interact. energy: -1.746 local terms energy: -242.494880 where: bonds (distance) C4'-P energy: -43.398 bonds (distance) P-C4' energy: -49.812 flat angles C4'-P-C4' energy: -52.292 flat angles P-C4'-P energy: -34.663 tors. eta vs tors. theta energy: -62.330 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -790.160123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.160123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.106677 (E_RNA) where: Base-Base interactions energy: -559.330 where: short stacking energy: -215.337 Base-Backbone interact. energy: 1.048 local terms energy: -232.824185 where: bonds (distance) C4'-P energy: -40.162 bonds (distance) P-C4' energy: -51.105 flat angles C4'-P-C4' energy: -51.444 flat angles P-C4'-P energy: -37.252 tors. eta vs tors. theta energy: -52.861 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -802.824875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.824875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.667233 (E_RNA) where: Base-Base interactions energy: -583.562 where: short stacking energy: -235.646 Base-Backbone interact. energy: -0.287 local terms energy: -220.818113 where: bonds (distance) C4'-P energy: -39.074 bonds (distance) P-C4' energy: -40.082 flat angles C4'-P-C4' energy: -56.078 flat angles P-C4'-P energy: -31.065 tors. eta vs tors. theta energy: -54.519 Dist. restrs. and SS energy: 1.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -755.052950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.052950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.834004 (E_RNA) where: Base-Base interactions energy: -546.368 where: short stacking energy: -216.925 Base-Backbone interact. energy: -0.608 local terms energy: -208.857540 where: bonds (distance) C4'-P energy: -40.587 bonds (distance) P-C4' energy: -37.695 flat angles C4'-P-C4' energy: -45.597 flat angles P-C4'-P energy: -34.677 tors. eta vs tors. theta energy: -50.302 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -739.380385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.380385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.662749 (E_RNA) where: Base-Base interactions energy: -533.653 where: short stacking energy: -210.311 Base-Backbone interact. energy: -1.399 local terms energy: -204.611721 where: bonds (distance) C4'-P energy: -45.096 bonds (distance) P-C4' energy: -43.163 flat angles C4'-P-C4' energy: -45.949 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -45.997 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -703.329574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.329574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.146765 (E_RNA) where: Base-Base interactions energy: -492.160 where: short stacking energy: -195.952 Base-Backbone interact. energy: 0.030 local terms energy: -212.016934 where: bonds (distance) C4'-P energy: -40.600 bonds (distance) P-C4' energy: -49.301 flat angles C4'-P-C4' energy: -43.008 flat angles P-C4'-P energy: -33.772 tors. eta vs tors. theta energy: -45.335 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -671.784559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.784559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.153343 (E_RNA) where: Base-Base interactions energy: -482.850 where: short stacking energy: -195.355 Base-Backbone interact. energy: 1.423 local terms energy: -190.726786 where: bonds (distance) C4'-P energy: -38.928 bonds (distance) P-C4' energy: -34.674 flat angles C4'-P-C4' energy: -50.429 flat angles P-C4'-P energy: -29.623 tors. eta vs tors. theta energy: -37.074 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -875.902014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.902014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.114100 (E_RNA) where: Base-Base interactions energy: -631.342 where: short stacking energy: -261.081 Base-Backbone interact. energy: -1.752 local terms energy: -244.019377 where: bonds (distance) C4'-P energy: -43.432 bonds (distance) P-C4' energy: -42.808 flat angles C4'-P-C4' energy: -55.105 flat angles P-C4'-P energy: -37.374 tors. eta vs tors. theta energy: -65.301 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -893.536861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.536861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.461396 (E_RNA) where: Base-Base interactions energy: -625.808 where: short stacking energy: -263.877 Base-Backbone interact. energy: -0.810 local terms energy: -267.843974 where: bonds (distance) C4'-P energy: -49.062 bonds (distance) P-C4' energy: -47.048 flat angles C4'-P-C4' energy: -53.849 flat angles P-C4'-P energy: -38.355 tors. eta vs tors. theta energy: -79.530 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -830.834422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.834422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.949426 (E_RNA) where: Base-Base interactions energy: -590.410 where: short stacking energy: -248.058 Base-Backbone interact. energy: -1.316 local terms energy: -240.223830 where: bonds (distance) C4'-P energy: -46.512 bonds (distance) P-C4' energy: -39.845 flat angles C4'-P-C4' energy: -55.541 flat angles P-C4'-P energy: -34.608 tors. eta vs tors. theta energy: -63.718 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -825.455364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.455364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.171940 (E_RNA) where: Base-Base interactions energy: -592.024 where: short stacking energy: -244.699 Base-Backbone interact. energy: -0.259 local terms energy: -233.889443 where: bonds (distance) C4'-P energy: -43.135 bonds (distance) P-C4' energy: -41.612 flat angles C4'-P-C4' energy: -52.200 flat angles P-C4'-P energy: -37.824 tors. eta vs tors. theta energy: -59.118 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -806.464667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.464667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.847873 (E_RNA) where: Base-Base interactions energy: -577.890 where: short stacking energy: -247.133 Base-Backbone interact. energy: -3.587 local terms energy: -225.370398 where: bonds (distance) C4'-P energy: -44.712 bonds (distance) P-C4' energy: -42.930 flat angles C4'-P-C4' energy: -40.832 flat angles P-C4'-P energy: -37.008 tors. eta vs tors. theta energy: -59.888 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -762.103034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.103034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.538989 (E_RNA) where: Base-Base interactions energy: -541.523 where: short stacking energy: -227.104 Base-Backbone interact. energy: -1.817 local terms energy: -219.198778 where: bonds (distance) C4'-P energy: -40.065 bonds (distance) P-C4' energy: -39.437 flat angles C4'-P-C4' energy: -50.843 flat angles P-C4'-P energy: -36.673 tors. eta vs tors. theta energy: -52.180 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -746.751966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.751966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.939827 (E_RNA) where: Base-Base interactions energy: -540.287 where: short stacking energy: -210.543 Base-Backbone interact. energy: 2.541 local terms energy: -210.193830 where: bonds (distance) C4'-P energy: -45.224 bonds (distance) P-C4' energy: -39.569 flat angles C4'-P-C4' energy: -40.898 flat angles P-C4'-P energy: -30.163 tors. eta vs tors. theta energy: -54.340 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -695.025943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.025943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.565815 (E_RNA) where: Base-Base interactions energy: -498.210 where: short stacking energy: -196.652 Base-Backbone interact. energy: -0.990 local terms energy: -196.365912 where: bonds (distance) C4'-P energy: -33.311 bonds (distance) P-C4' energy: -45.435 flat angles C4'-P-C4' energy: -47.410 flat angles P-C4'-P energy: -27.746 tors. eta vs tors. theta energy: -42.464 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -690.429133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.429133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.294132 (E_RNA) where: Base-Base interactions energy: -495.969 where: short stacking energy: -190.673 Base-Backbone interact. energy: -1.903 local terms energy: -193.421976 where: bonds (distance) C4'-P energy: -41.027 bonds (distance) P-C4' energy: -36.548 flat angles C4'-P-C4' energy: -50.501 flat angles P-C4'-P energy: -25.340 tors. eta vs tors. theta energy: -40.005 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -691.676812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.676812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.542691 (E_RNA) where: Base-Base interactions energy: -491.629 where: short stacking energy: -198.366 Base-Backbone interact. energy: 1.813 local terms energy: -202.726624 where: bonds (distance) C4'-P energy: -34.165 bonds (distance) P-C4' energy: -49.333 flat angles C4'-P-C4' energy: -43.400 flat angles P-C4'-P energy: -33.394 tors. eta vs tors. theta energy: -42.434 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -883.874205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.874205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.037116 (E_RNA) where: Base-Base interactions energy: -630.399 where: short stacking energy: -264.271 Base-Backbone interact. energy: 0.492 local terms energy: -255.129276 where: bonds (distance) C4'-P energy: -48.277 bonds (distance) P-C4' energy: -40.325 flat angles C4'-P-C4' energy: -59.073 flat angles P-C4'-P energy: -37.757 tors. eta vs tors. theta energy: -69.697 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -873.444673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.444673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.635593 (E_RNA) where: Base-Base interactions energy: -619.758 where: short stacking energy: -248.014 Base-Backbone interact. energy: 3.074 local terms energy: -257.952189 where: bonds (distance) C4'-P energy: -45.395 bonds (distance) P-C4' energy: -52.019 flat angles C4'-P-C4' energy: -54.367 flat angles P-C4'-P energy: -40.770 tors. eta vs tors. theta energy: -65.402 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -868.287414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.287414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.845215 (E_RNA) where: Base-Base interactions energy: -616.488 where: short stacking energy: -260.690 Base-Backbone interact. energy: -4.657 local terms energy: -247.699499 where: bonds (distance) C4'-P energy: -48.015 bonds (distance) P-C4' energy: -46.791 flat angles C4'-P-C4' energy: -52.662 flat angles P-C4'-P energy: -33.462 tors. eta vs tors. theta energy: -66.770 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -816.610522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.610522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.953302 (E_RNA) where: Base-Base interactions energy: -581.440 where: short stacking energy: -232.784 Base-Backbone interact. energy: -0.068 local terms energy: -235.445092 where: bonds (distance) C4'-P energy: -38.130 bonds (distance) P-C4' energy: -51.479 flat angles C4'-P-C4' energy: -51.481 flat angles P-C4'-P energy: -34.847 tors. eta vs tors. theta energy: -59.509 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -797.705801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.705801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.700910 (E_RNA) where: Base-Base interactions energy: -571.459 where: short stacking energy: -230.750 Base-Backbone interact. energy: -0.933 local terms energy: -226.309203 where: bonds (distance) C4'-P energy: -41.215 bonds (distance) P-C4' energy: -39.982 flat angles C4'-P-C4' energy: -55.487 flat angles P-C4'-P energy: -29.861 tors. eta vs tors. theta energy: -59.763 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -764.586530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.586530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.035510 (E_RNA) where: Base-Base interactions energy: -535.984 where: short stacking energy: -229.100 Base-Backbone interact. energy: -0.872 local terms energy: -228.180115 where: bonds (distance) C4'-P energy: -45.556 bonds (distance) P-C4' energy: -38.091 flat angles C4'-P-C4' energy: -47.836 flat angles P-C4'-P energy: -36.028 tors. eta vs tors. theta energy: -60.669 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -735.358219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.358219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.586946 (E_RNA) where: Base-Base interactions energy: -534.445 where: short stacking energy: -218.945 Base-Backbone interact. energy: 1.924 local terms energy: -204.065918 where: bonds (distance) C4'-P energy: -39.724 bonds (distance) P-C4' energy: -42.218 flat angles C4'-P-C4' energy: -48.174 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -50.948 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -723.105429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.105429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.763418 (E_RNA) where: Base-Base interactions energy: -529.212 where: short stacking energy: -200.068 Base-Backbone interact. energy: -0.086 local terms energy: -194.465563 where: bonds (distance) C4'-P energy: -38.916 bonds (distance) P-C4' energy: -44.918 flat angles C4'-P-C4' energy: -43.986 flat angles P-C4'-P energy: -27.589 tors. eta vs tors. theta energy: -39.056 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -691.921446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.921446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.857940 (E_RNA) where: Base-Base interactions energy: -497.060 where: short stacking energy: -208.463 Base-Backbone interact. energy: 0.223 local terms energy: -196.020788 where: bonds (distance) C4'-P energy: -32.269 bonds (distance) P-C4' energy: -44.055 flat angles C4'-P-C4' energy: -49.626 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -46.817 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -665.349810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.349810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.793167 (E_RNA) where: Base-Base interactions energy: -478.730 where: short stacking energy: -201.991 Base-Backbone interact. energy: -1.609 local terms energy: -186.454581 where: bonds (distance) C4'-P energy: -44.274 bonds (distance) P-C4' energy: -34.423 flat angles C4'-P-C4' energy: -35.301 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -49.941 Dist. restrs. and SS energy: 1.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -891.074475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.074475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.295683 (E_RNA) where: Base-Base interactions energy: -641.096 where: short stacking energy: -274.055 Base-Backbone interact. energy: -2.777 local terms energy: -248.422757 where: bonds (distance) C4'-P energy: -47.112 bonds (distance) P-C4' energy: -36.572 flat angles C4'-P-C4' energy: -55.807 flat angles P-C4'-P energy: -34.164 tors. eta vs tors. theta energy: -74.767 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -888.733528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.733528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.333690 (E_RNA) where: Base-Base interactions energy: -620.154 where: short stacking energy: -270.576 Base-Backbone interact. energy: -1.324 local terms energy: -267.855028 where: bonds (distance) C4'-P energy: -45.659 bonds (distance) P-C4' energy: -55.303 flat angles C4'-P-C4' energy: -53.949 flat angles P-C4'-P energy: -41.827 tors. eta vs tors. theta energy: -71.117 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -861.922787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.922787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.169586 (E_RNA) where: Base-Base interactions energy: -609.932 where: short stacking energy: -253.651 Base-Backbone interact. energy: -1.521 local terms energy: -251.716892 where: bonds (distance) C4'-P energy: -46.723 bonds (distance) P-C4' energy: -41.839 flat angles C4'-P-C4' energy: -50.953 flat angles P-C4'-P energy: -41.594 tors. eta vs tors. theta energy: -70.608 Dist. restrs. and SS energy: 1.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -835.618865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.618865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.976706 (E_RNA) where: Base-Base interactions energy: -586.101 where: short stacking energy: -246.448 Base-Backbone interact. energy: -1.482 local terms energy: -248.393811 where: bonds (distance) C4'-P energy: -50.158 bonds (distance) P-C4' energy: -45.851 flat angles C4'-P-C4' energy: -53.330 flat angles P-C4'-P energy: -32.058 tors. eta vs tors. theta energy: -66.996 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -789.469642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.469642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.097766 (E_RNA) where: Base-Base interactions energy: -578.941 where: short stacking energy: -237.111 Base-Backbone interact. energy: -0.811 local terms energy: -211.345151 where: bonds (distance) C4'-P energy: -31.468 bonds (distance) P-C4' energy: -32.760 flat angles C4'-P-C4' energy: -54.478 flat angles P-C4'-P energy: -31.871 tors. eta vs tors. theta energy: -60.769 Dist. restrs. and SS energy: 1.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -761.050510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.050510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.668440 (E_RNA) where: Base-Base interactions energy: -534.561 where: short stacking energy: -211.423 Base-Backbone interact. energy: -1.804 local terms energy: -225.303322 where: bonds (distance) C4'-P energy: -44.616 bonds (distance) P-C4' energy: -43.247 flat angles C4'-P-C4' energy: -55.969 flat angles P-C4'-P energy: -32.832 tors. eta vs tors. theta energy: -48.640 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -764.807334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.807334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.457632 (E_RNA) where: Base-Base interactions energy: -535.614 where: short stacking energy: -231.917 Base-Backbone interact. energy: -1.469 local terms energy: -229.373955 where: bonds (distance) C4'-P energy: -42.593 bonds (distance) P-C4' energy: -46.705 flat angles C4'-P-C4' energy: -43.957 flat angles P-C4'-P energy: -32.590 tors. eta vs tors. theta energy: -63.528 Dist. restrs. and SS energy: 1.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -759.694145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.694145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.549197 (E_RNA) where: Base-Base interactions energy: -536.673 where: short stacking energy: -226.972 Base-Backbone interact. energy: -1.265 local terms energy: -223.611405 where: bonds (distance) C4'-P energy: -41.314 bonds (distance) P-C4' energy: -52.380 flat angles C4'-P-C4' energy: -48.893 flat angles P-C4'-P energy: -27.171 tors. eta vs tors. theta energy: -53.854 Dist. restrs. and SS energy: 1.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -698.131710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.131710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.935856 (E_RNA) where: Base-Base interactions energy: -494.145 where: short stacking energy: -198.509 Base-Backbone interact. energy: -1.421 local terms energy: -203.369568 where: bonds (distance) C4'-P energy: -41.465 bonds (distance) P-C4' energy: -42.774 flat angles C4'-P-C4' energy: -48.936 flat angles P-C4'-P energy: -27.371 tors. eta vs tors. theta energy: -42.824 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -657.454310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.454310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.996017 (E_RNA) where: Base-Base interactions energy: -480.548 where: short stacking energy: -202.749 Base-Backbone interact. energy: -1.017 local terms energy: -176.431404 where: bonds (distance) C4'-P energy: -42.055 bonds (distance) P-C4' energy: -30.802 flat angles C4'-P-C4' energy: -39.954 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -41.822 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -903.880328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.880328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.924391 (E_RNA) where: Base-Base interactions energy: -640.203 where: short stacking energy: -269.616 Base-Backbone interact. energy: 0.015 local terms energy: -264.736110 where: bonds (distance) C4'-P energy: -50.632 bonds (distance) P-C4' energy: -48.516 flat angles C4'-P-C4' energy: -61.813 flat angles P-C4'-P energy: -32.342 tors. eta vs tors. theta energy: -71.434 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -872.103464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.103464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.398474 (E_RNA) where: Base-Base interactions energy: -604.941 where: short stacking energy: -255.073 Base-Backbone interact. energy: -0.537 local terms energy: -267.919972 where: bonds (distance) C4'-P energy: -51.415 bonds (distance) P-C4' energy: -48.901 flat angles C4'-P-C4' energy: -54.918 flat angles P-C4'-P energy: -40.672 tors. eta vs tors. theta energy: -72.013 Dist. restrs. and SS energy: 1.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -852.776769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.776769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.317599 (E_RNA) where: Base-Base interactions energy: -616.343 where: short stacking energy: -244.404 Base-Backbone interact. energy: -2.378 local terms energy: -235.596528 where: bonds (distance) C4'-P energy: -34.564 bonds (distance) P-C4' energy: -43.614 flat angles C4'-P-C4' energy: -51.127 flat angles P-C4'-P energy: -40.111 tors. eta vs tors. theta energy: -66.181 Dist. restrs. and SS energy: 1.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -857.827176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.827176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.367633 (E_RNA) where: Base-Base interactions energy: -607.060 where: short stacking energy: -253.333 Base-Backbone interact. energy: -1.186 local terms energy: -250.121806 where: bonds (distance) C4'-P energy: -43.160 bonds (distance) P-C4' energy: -49.435 flat angles C4'-P-C4' energy: -54.020 flat angles P-C4'-P energy: -33.264 tors. eta vs tors. theta energy: -70.243 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -784.327061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.327061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.776309 (E_RNA) where: Base-Base interactions energy: -552.269 where: short stacking energy: -212.255 Base-Backbone interact. energy: -2.027 local terms energy: -230.480220 where: bonds (distance) C4'-P energy: -38.781 bonds (distance) P-C4' energy: -52.254 flat angles C4'-P-C4' energy: -53.126 flat angles P-C4'-P energy: -38.122 tors. eta vs tors. theta energy: -48.196 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -762.485246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.485246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.898962 (E_RNA) where: Base-Base interactions energy: -540.309 where: short stacking energy: -223.573 Base-Backbone interact. energy: -1.526 local terms energy: -221.064440 where: bonds (distance) C4'-P energy: -44.259 bonds (distance) P-C4' energy: -37.471 flat angles C4'-P-C4' energy: -54.655 flat angles P-C4'-P energy: -30.834 tors. eta vs tors. theta energy: -53.846 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -753.591442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.591442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.098809 (E_RNA) where: Base-Base interactions energy: -530.773 where: short stacking energy: -225.562 Base-Backbone interact. energy: -1.244 local terms energy: -222.081589 where: bonds (distance) C4'-P energy: -43.012 bonds (distance) P-C4' energy: -45.992 flat angles C4'-P-C4' energy: -42.711 flat angles P-C4'-P energy: -32.431 tors. eta vs tors. theta energy: -57.936 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -709.124543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.124543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.619919 (E_RNA) where: Base-Base interactions energy: -506.728 where: short stacking energy: -204.631 Base-Backbone interact. energy: 2.577 local terms energy: -205.469546 where: bonds (distance) C4'-P energy: -39.994 bonds (distance) P-C4' energy: -47.952 flat angles C4'-P-C4' energy: -50.691 flat angles P-C4'-P energy: -29.319 tors. eta vs tors. theta energy: -37.512 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -717.477770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.477770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.804095 (E_RNA) where: Base-Base interactions energy: -507.458 where: short stacking energy: -207.403 Base-Backbone interact. energy: -1.275 local terms energy: -209.071598 where: bonds (distance) C4'-P energy: -32.917 bonds (distance) P-C4' energy: -42.616 flat angles C4'-P-C4' energy: -46.666 flat angles P-C4'-P energy: -36.168 tors. eta vs tors. theta energy: -50.706 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -686.537365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.537365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.692086 (E_RNA) where: Base-Base interactions energy: -490.919 where: short stacking energy: -184.668 Base-Backbone interact. energy: -1.311 local terms energy: -195.462194 where: bonds (distance) C4'-P energy: -39.252 bonds (distance) P-C4' energy: -47.126 flat angles C4'-P-C4' energy: -49.299 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -37.349 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -914.798537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.798537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.303679 (E_RNA) where: Base-Base interactions energy: -645.685 where: short stacking energy: -277.343 Base-Backbone interact. energy: 0.662 local terms energy: -271.281138 where: bonds (distance) C4'-P energy: -45.251 bonds (distance) P-C4' energy: -47.808 flat angles C4'-P-C4' energy: -61.732 flat angles P-C4'-P energy: -42.411 tors. eta vs tors. theta energy: -74.078 Dist. restrs. and SS energy: 1.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -864.592606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.592606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.611791 (E_RNA) where: Base-Base interactions energy: -614.802 where: short stacking energy: -243.572 Base-Backbone interact. energy: -0.707 local terms energy: -250.103144 where: bonds (distance) C4'-P energy: -52.891 bonds (distance) P-C4' energy: -46.295 flat angles C4'-P-C4' energy: -50.955 flat angles P-C4'-P energy: -35.256 tors. eta vs tors. theta energy: -64.706 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -865.576413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.576413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.134324 (E_RNA) where: Base-Base interactions energy: -622.569 where: short stacking energy: -249.864 Base-Backbone interact. energy: -0.108 local terms energy: -244.457204 where: bonds (distance) C4'-P energy: -48.192 bonds (distance) P-C4' energy: -41.248 flat angles C4'-P-C4' energy: -56.116 flat angles P-C4'-P energy: -34.753 tors. eta vs tors. theta energy: -64.149 Dist. restrs. and SS energy: 1.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -818.345222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.345222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.880011 (E_RNA) where: Base-Base interactions energy: -579.397 where: short stacking energy: -253.119 Base-Backbone interact. energy: -1.834 local terms energy: -237.649320 where: bonds (distance) C4'-P energy: -49.327 bonds (distance) P-C4' energy: -42.414 flat angles C4'-P-C4' energy: -49.567 flat angles P-C4'-P energy: -29.461 tors. eta vs tors. theta energy: -66.880 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -804.742767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.742767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.373698 (E_RNA) where: Base-Base interactions energy: -562.873 where: short stacking energy: -236.454 Base-Backbone interact. energy: -0.058 local terms energy: -243.442745 where: bonds (distance) C4'-P energy: -44.615 bonds (distance) P-C4' energy: -54.126 flat angles C4'-P-C4' energy: -52.532 flat angles P-C4'-P energy: -32.828 tors. eta vs tors. theta energy: -59.342 Dist. restrs. and SS energy: 1.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -785.006178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.006178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.423012 (E_RNA) where: Base-Base interactions energy: -552.552 where: short stacking energy: -221.155 Base-Backbone interact. energy: -1.113 local terms energy: -231.757586 where: bonds (distance) C4'-P energy: -42.807 bonds (distance) P-C4' energy: -44.928 flat angles C4'-P-C4' energy: -48.704 flat angles P-C4'-P energy: -35.162 tors. eta vs tors. theta energy: -60.157 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -766.408443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.408443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.679016 (E_RNA) where: Base-Base interactions energy: -530.078 where: short stacking energy: -223.571 Base-Backbone interact. energy: -0.632 local terms energy: -236.969571 where: bonds (distance) C4'-P energy: -45.613 bonds (distance) P-C4' energy: -52.872 flat angles C4'-P-C4' energy: -57.168 flat angles P-C4'-P energy: -31.212 tors. eta vs tors. theta energy: -50.104 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -714.989876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.989876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.088459 (E_RNA) where: Base-Base interactions energy: -518.708 where: short stacking energy: -203.702 Base-Backbone interact. energy: -1.254 local terms energy: -195.126453 where: bonds (distance) C4'-P energy: -35.135 bonds (distance) P-C4' energy: -36.743 flat angles C4'-P-C4' energy: -39.834 flat angles P-C4'-P energy: -38.507 tors. eta vs tors. theta energy: -44.908 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -687.200800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.200800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.934175 (E_RNA) where: Base-Base interactions energy: -490.324 where: short stacking energy: -198.582 Base-Backbone interact. energy: -0.453 local terms energy: -197.156910 where: bonds (distance) C4'-P energy: -33.059 bonds (distance) P-C4' energy: -33.604 flat angles C4'-P-C4' energy: -48.449 flat angles P-C4'-P energy: -35.601 tors. eta vs tors. theta energy: -46.445 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -648.553157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.553157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.423616 (E_RNA) where: Base-Base interactions energy: -481.868 where: short stacking energy: -193.385 Base-Backbone interact. energy: 3.297 local terms energy: -172.853092 where: bonds (distance) C4'-P energy: -27.310 bonds (distance) P-C4' energy: -37.154 flat angles C4'-P-C4' energy: -40.525 flat angles P-C4'-P energy: -27.128 tors. eta vs tors. theta energy: -40.736 Dist. restrs. and SS energy: 2.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -908.874156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.874156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.929663 (E_RNA) where: Base-Base interactions energy: -642.759 where: short stacking energy: -263.854 Base-Backbone interact. energy: -2.655 local terms energy: -263.515388 where: bonds (distance) C4'-P energy: -47.551 bonds (distance) P-C4' energy: -55.822 flat angles C4'-P-C4' energy: -57.409 flat angles P-C4'-P energy: -32.574 tors. eta vs tors. theta energy: -70.159 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -865.345972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.345972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.629407 (E_RNA) where: Base-Base interactions energy: -620.716 where: short stacking energy: -255.431 Base-Backbone interact. energy: -1.529 local terms energy: -243.385186 where: bonds (distance) C4'-P energy: -45.365 bonds (distance) P-C4' energy: -42.490 flat angles C4'-P-C4' energy: -54.518 flat angles P-C4'-P energy: -35.435 tors. eta vs tors. theta energy: -65.577 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -864.314907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.314907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.699439 (E_RNA) where: Base-Base interactions energy: -618.939 where: short stacking energy: -260.882 Base-Backbone interact. energy: -1.171 local terms energy: -244.589411 where: bonds (distance) C4'-P energy: -42.038 bonds (distance) P-C4' energy: -51.274 flat angles C4'-P-C4' energy: -51.057 flat angles P-C4'-P energy: -33.703 tors. eta vs tors. theta energy: -66.518 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -836.166091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.166091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.714923 (E_RNA) where: Base-Base interactions energy: -600.255 where: short stacking energy: -247.157 Base-Backbone interact. energy: -0.164 local terms energy: -236.296243 where: bonds (distance) C4'-P energy: -34.118 bonds (distance) P-C4' energy: -47.039 flat angles C4'-P-C4' energy: -53.372 flat angles P-C4'-P energy: -36.207 tors. eta vs tors. theta energy: -65.560 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -778.410206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.410206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.596260 (E_RNA) where: Base-Base interactions energy: -549.474 where: short stacking energy: -234.998 Base-Backbone interact. energy: -1.155 local terms energy: -230.966421 where: bonds (distance) C4'-P energy: -45.352 bonds (distance) P-C4' energy: -46.866 flat angles C4'-P-C4' energy: -49.753 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -66.270 Dist. restrs. and SS energy: 3.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -767.977300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.977300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.391231 (E_RNA) where: Base-Base interactions energy: -543.876 where: short stacking energy: -222.469 Base-Backbone interact. energy: -0.622 local terms energy: -223.893918 where: bonds (distance) C4'-P energy: -42.495 bonds (distance) P-C4' energy: -37.307 flat angles C4'-P-C4' energy: -51.565 flat angles P-C4'-P energy: -34.197 tors. eta vs tors. theta energy: -58.331 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -766.288682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.288682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.880516 (E_RNA) where: Base-Base interactions energy: -547.770 where: short stacking energy: -223.302 Base-Backbone interact. energy: 0.330 local terms energy: -219.439880 where: bonds (distance) C4'-P energy: -43.885 bonds (distance) P-C4' energy: -40.997 flat angles C4'-P-C4' energy: -50.226 flat angles P-C4'-P energy: -30.321 tors. eta vs tors. theta energy: -54.010 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -719.343116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.343116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.659677 (E_RNA) where: Base-Base interactions energy: -519.492 where: short stacking energy: -220.393 Base-Backbone interact. energy: 2.540 local terms energy: -202.708563 where: bonds (distance) C4'-P energy: -29.002 bonds (distance) P-C4' energy: -45.132 flat angles C4'-P-C4' energy: -45.296 flat angles P-C4'-P energy: -30.877 tors. eta vs tors. theta energy: -52.402 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -744.089674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.089674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.284534 (E_RNA) where: Base-Base interactions energy: -529.288 where: short stacking energy: -202.320 Base-Backbone interact. energy: -0.421 local terms energy: -214.575241 where: bonds (distance) C4'-P energy: -42.446 bonds (distance) P-C4' energy: -48.483 flat angles C4'-P-C4' energy: -46.299 flat angles P-C4'-P energy: -29.681 tors. eta vs tors. theta energy: -47.666 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -677.315918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.315918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.881402 (E_RNA) where: Base-Base interactions energy: -491.328 where: short stacking energy: -193.171 Base-Backbone interact. energy: -0.668 local terms energy: -185.885846 where: bonds (distance) C4'-P energy: -36.986 bonds (distance) P-C4' energy: -41.417 flat angles C4'-P-C4' energy: -45.039 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -43.805 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -904.615511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.615511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.564390 (E_RNA) where: Base-Base interactions energy: -639.079 where: short stacking energy: -264.252 Base-Backbone interact. energy: -1.468 local terms energy: -265.017144 where: bonds (distance) C4'-P energy: -44.992 bonds (distance) P-C4' energy: -53.074 flat angles C4'-P-C4' energy: -56.189 flat angles P-C4'-P energy: -41.812 tors. eta vs tors. theta energy: -68.949 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -882.230537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.230537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.809692 (E_RNA) where: Base-Base interactions energy: -614.166 where: short stacking energy: -266.501 Base-Backbone interact. energy: 1.507 local terms energy: -270.150908 where: bonds (distance) C4'-P energy: -52.047 bonds (distance) P-C4' energy: -51.620 flat angles C4'-P-C4' energy: -57.431 flat angles P-C4'-P energy: -33.715 tors. eta vs tors. theta energy: -75.339 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -834.542331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.542331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.659992 (E_RNA) where: Base-Base interactions energy: -596.523 where: short stacking energy: -240.675 Base-Backbone interact. energy: 0.422 local terms energy: -239.558938 where: bonds (distance) C4'-P energy: -47.612 bonds (distance) P-C4' energy: -50.040 flat angles C4'-P-C4' energy: -47.175 flat angles P-C4'-P energy: -31.062 tors. eta vs tors. theta energy: -63.670 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -851.674452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.674452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.930511 (E_RNA) where: Base-Base interactions energy: -602.200 where: short stacking energy: -246.246 Base-Backbone interact. energy: 4.916 local terms energy: -255.646746 where: bonds (distance) C4'-P energy: -51.497 bonds (distance) P-C4' energy: -50.466 flat angles C4'-P-C4' energy: -50.956 flat angles P-C4'-P energy: -36.466 tors. eta vs tors. theta energy: -66.263 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -799.411900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.411900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.664080 (E_RNA) where: Base-Base interactions energy: -561.203 where: short stacking energy: -241.925 Base-Backbone interact. energy: -0.399 local terms energy: -238.061971 where: bonds (distance) C4'-P energy: -42.292 bonds (distance) P-C4' energy: -41.191 flat angles C4'-P-C4' energy: -52.144 flat angles P-C4'-P energy: -37.443 tors. eta vs tors. theta energy: -64.992 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -768.693533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.693533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.772297 (E_RNA) where: Base-Base interactions energy: -557.027 where: short stacking energy: -227.405 Base-Backbone interact. energy: 0.602 local terms energy: -213.347828 where: bonds (distance) C4'-P energy: -39.632 bonds (distance) P-C4' energy: -37.334 flat angles C4'-P-C4' energy: -47.223 flat angles P-C4'-P energy: -34.638 tors. eta vs tors. theta energy: -54.520 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -742.782831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.782831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.243082 (E_RNA) where: Base-Base interactions energy: -527.339 where: short stacking energy: -207.069 Base-Backbone interact. energy: -0.582 local terms energy: -215.322599 where: bonds (distance) C4'-P energy: -42.968 bonds (distance) P-C4' energy: -40.166 flat angles C4'-P-C4' energy: -34.353 flat angles P-C4'-P energy: -38.969 tors. eta vs tors. theta energy: -58.866 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -706.441812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.441812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.845226 (E_RNA) where: Base-Base interactions energy: -500.480 where: short stacking energy: -206.014 Base-Backbone interact. energy: -0.380 local terms energy: -206.985237 where: bonds (distance) C4'-P energy: -46.060 bonds (distance) P-C4' energy: -42.201 flat angles C4'-P-C4' energy: -47.052 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -47.733 Dist. restrs. and SS energy: 1.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -705.387140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.387140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.164397 (E_RNA) where: Base-Base interactions energy: -504.117 where: short stacking energy: -199.664 Base-Backbone interact. energy: -1.442 local terms energy: -200.605358 where: bonds (distance) C4'-P energy: -32.490 bonds (distance) P-C4' energy: -42.377 flat angles C4'-P-C4' energy: -43.487 flat angles P-C4'-P energy: -26.390 tors. eta vs tors. theta energy: -55.862 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -681.800193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.800193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.409928 (E_RNA) where: Base-Base interactions energy: -468.188 where: short stacking energy: -200.529 Base-Backbone interact. energy: -1.858 local terms energy: -214.363582 where: bonds (distance) C4'-P energy: -32.743 bonds (distance) P-C4' energy: -51.125 flat angles C4'-P-C4' energy: -52.210 flat angles P-C4'-P energy: -30.401 tors. eta vs tors. theta energy: -47.885 Dist. restrs. and SS energy: 2.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -901.143617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.143617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.644507 (E_RNA) where: Base-Base interactions energy: -637.920 where: short stacking energy: -261.534 Base-Backbone interact. energy: 0.336 local terms energy: -265.060670 where: bonds (distance) C4'-P energy: -53.072 bonds (distance) P-C4' energy: -49.703 flat angles C4'-P-C4' energy: -46.450 flat angles P-C4'-P energy: -41.760 tors. eta vs tors. theta energy: -74.075 Dist. restrs. and SS energy: 1.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -889.118774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.118774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.487683 (E_RNA) where: Base-Base interactions energy: -630.212 where: short stacking energy: -262.214 Base-Backbone interact. energy: -1.065 local terms energy: -258.210517 where: bonds (distance) C4'-P energy: -48.543 bonds (distance) P-C4' energy: -43.356 flat angles C4'-P-C4' energy: -59.501 flat angles P-C4'-P energy: -32.805 tors. eta vs tors. theta energy: -74.005 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -853.873779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.873779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.363963 (E_RNA) where: Base-Base interactions energy: -606.598 where: short stacking energy: -258.069 Base-Backbone interact. energy: 0.461 local terms energy: -248.226592 where: bonds (distance) C4'-P energy: -46.259 bonds (distance) P-C4' energy: -53.920 flat angles C4'-P-C4' energy: -49.627 flat angles P-C4'-P energy: -29.096 tors. eta vs tors. theta energy: -69.324 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -839.124352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.124352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.719697 (E_RNA) where: Base-Base interactions energy: -603.024 where: short stacking energy: -245.896 Base-Backbone interact. energy: 0.551 local terms energy: -237.247052 where: bonds (distance) C4'-P energy: -39.367 bonds (distance) P-C4' energy: -50.500 flat angles C4'-P-C4' energy: -51.442 flat angles P-C4'-P energy: -35.655 tors. eta vs tors. theta energy: -60.282 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -796.711063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.711063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.233338 (E_RNA) where: Base-Base interactions energy: -566.053 where: short stacking energy: -234.910 Base-Backbone interact. energy: -1.871 local terms energy: -229.309654 where: bonds (distance) C4'-P energy: -42.845 bonds (distance) P-C4' energy: -44.799 flat angles C4'-P-C4' energy: -53.213 flat angles P-C4'-P energy: -27.990 tors. eta vs tors. theta energy: -60.462 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -765.001247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.001247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.436649 (E_RNA) where: Base-Base interactions energy: -517.796 where: short stacking energy: -214.610 Base-Backbone interact. energy: -1.350 local terms energy: -246.290427 where: bonds (distance) C4'-P energy: -49.050 bonds (distance) P-C4' energy: -50.176 flat angles C4'-P-C4' energy: -50.118 flat angles P-C4'-P energy: -37.846 tors. eta vs tors. theta energy: -59.100 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -723.645135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.645135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.006316 (E_RNA) where: Base-Base interactions energy: -523.011 where: short stacking energy: -210.236 Base-Backbone interact. energy: -0.921 local terms energy: -200.074560 where: bonds (distance) C4'-P energy: -37.858 bonds (distance) P-C4' energy: -33.958 flat angles C4'-P-C4' energy: -44.634 flat angles P-C4'-P energy: -30.453 tors. eta vs tors. theta energy: -53.171 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -726.543678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.543678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.986825 (E_RNA) where: Base-Base interactions energy: -517.193 where: short stacking energy: -204.385 Base-Backbone interact. energy: -1.919 local terms energy: -207.874714 where: bonds (distance) C4'-P energy: -19.871 bonds (distance) P-C4' energy: -49.140 flat angles C4'-P-C4' energy: -49.719 flat angles P-C4'-P energy: -32.892 tors. eta vs tors. theta energy: -56.252 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -726.910159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.910159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.391497 (E_RNA) where: Base-Base interactions energy: -530.464 where: short stacking energy: -205.098 Base-Backbone interact. energy: -3.320 local terms energy: -193.607418 where: bonds (distance) C4'-P energy: -32.237 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -51.903 flat angles P-C4'-P energy: -32.745 tors. eta vs tors. theta energy: -51.060 Dist. restrs. and SS energy: 0.481 (S_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: 286 Temperature: 1.350000 Total energy: -675.882197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.882197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.921111 (E_RNA) where: Base-Base interactions energy: -469.388 where: short stacking energy: -189.488 Base-Backbone interact. energy: -0.559 local terms energy: -206.974385 where: bonds (distance) C4'-P energy: -47.526 bonds (distance) P-C4' energy: -29.250 flat angles C4'-P-C4' energy: -54.544 flat angles P-C4'-P energy: -28.165 tors. eta vs tors. theta energy: -47.490 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -908.569453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.569453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.072196 (E_RNA) where: Base-Base interactions energy: -639.467 where: short stacking energy: -275.823 Base-Backbone interact. energy: -1.133 local terms energy: -268.472556 where: bonds (distance) C4'-P energy: -50.502 bonds (distance) P-C4' energy: -47.843 flat angles C4'-P-C4' energy: -57.353 flat angles P-C4'-P energy: -37.234 tors. eta vs tors. theta energy: -75.542 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -872.567091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.567091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.718746 (E_RNA) where: Base-Base interactions energy: -623.032 where: short stacking energy: -257.732 Base-Backbone interact. energy: -3.088 local terms energy: -246.598870 where: bonds (distance) C4'-P energy: -48.706 bonds (distance) P-C4' energy: -47.067 flat angles C4'-P-C4' energy: -46.975 flat angles P-C4'-P energy: -38.673 tors. eta vs tors. theta energy: -65.177 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -860.710724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.710724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.358827 (E_RNA) where: Base-Base interactions energy: -611.006 where: short stacking energy: -259.191 Base-Backbone interact. energy: -2.022 local terms energy: -248.330895 where: bonds (distance) C4'-P energy: -51.323 bonds (distance) P-C4' energy: -37.214 flat angles C4'-P-C4' energy: -49.325 flat angles P-C4'-P energy: -36.399 tors. eta vs tors. theta energy: -74.070 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -829.997585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.997585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.827221 (E_RNA) where: Base-Base interactions energy: -588.586 where: short stacking energy: -239.410 Base-Backbone interact. energy: -0.231 local terms energy: -242.010053 where: bonds (distance) C4'-P energy: -47.708 bonds (distance) P-C4' energy: -48.052 flat angles C4'-P-C4' energy: -52.228 flat angles P-C4'-P energy: -36.958 tors. eta vs tors. theta energy: -57.063 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -810.017223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.017223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.161484 (E_RNA) where: Base-Base interactions energy: -566.785 where: short stacking energy: -232.769 Base-Backbone interact. energy: -2.695 local terms energy: -240.681951 where: bonds (distance) C4'-P energy: -50.657 bonds (distance) P-C4' energy: -48.973 flat angles C4'-P-C4' energy: -58.110 flat angles P-C4'-P energy: -30.015 tors. eta vs tors. theta energy: -52.928 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -768.512331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.512331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.112006 (E_RNA) where: Base-Base interactions energy: -545.555 where: short stacking energy: -220.448 Base-Backbone interact. energy: 6.316 local terms energy: -229.873099 where: bonds (distance) C4'-P energy: -52.033 bonds (distance) P-C4' energy: -41.342 flat angles C4'-P-C4' energy: -50.124 flat angles P-C4'-P energy: -32.771 tors. eta vs tors. theta energy: -53.604 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -736.429078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.429078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.119493 (E_RNA) where: Base-Base interactions energy: -521.579 where: short stacking energy: -210.467 Base-Backbone interact. energy: -1.644 local terms energy: -213.895998 where: bonds (distance) C4'-P energy: -44.360 bonds (distance) P-C4' energy: -40.434 flat angles C4'-P-C4' energy: -53.866 flat angles P-C4'-P energy: -28.062 tors. eta vs tors. theta energy: -47.175 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -703.285405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.285405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.451152 (E_RNA) where: Base-Base interactions energy: -497.287 where: short stacking energy: -203.247 Base-Backbone interact. energy: -1.241 local terms energy: -205.923254 where: bonds (distance) C4'-P energy: -40.079 bonds (distance) P-C4' energy: -36.704 flat angles C4'-P-C4' energy: -45.752 flat angles P-C4'-P energy: -26.534 tors. eta vs tors. theta energy: -56.854 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -687.053113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.053113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.768007 (E_RNA) where: Base-Base interactions energy: -485.117 where: short stacking energy: -193.539 Base-Backbone interact. energy: -1.484 local terms energy: -201.167251 where: bonds (distance) C4'-P energy: -38.377 bonds (distance) P-C4' energy: -45.028 flat angles C4'-P-C4' energy: -45.304 flat angles P-C4'-P energy: -28.020 tors. eta vs tors. theta energy: -44.438 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -695.020117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.020117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.017991 (E_RNA) where: Base-Base interactions energy: -503.598 where: short stacking energy: -193.760 Base-Backbone interact. energy: -0.803 local terms energy: -192.617290 where: bonds (distance) C4'-P energy: -42.101 bonds (distance) P-C4' energy: -31.075 flat angles C4'-P-C4' energy: -38.113 flat angles P-C4'-P energy: -33.476 tors. eta vs tors. theta energy: -47.853 Dist. restrs. and SS energy: 1.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -875.702237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.702237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.707162 (E_RNA) where: Base-Base interactions energy: -612.668 where: short stacking energy: -259.406 Base-Backbone interact. energy: 0.628 local terms energy: -264.666986 where: bonds (distance) C4'-P energy: -48.113 bonds (distance) P-C4' energy: -53.702 flat angles C4'-P-C4' energy: -58.905 flat angles P-C4'-P energy: -38.306 tors. eta vs tors. theta energy: -65.641 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -876.492698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.492698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.366806 (E_RNA) where: Base-Base interactions energy: -616.186 where: short stacking energy: -256.581 Base-Backbone interact. energy: -0.608 local terms energy: -261.572702 where: bonds (distance) C4'-P energy: -53.695 bonds (distance) P-C4' energy: -39.755 flat angles C4'-P-C4' energy: -56.638 flat angles P-C4'-P energy: -41.189 tors. eta vs tors. theta energy: -70.296 Dist. restrs. and SS energy: 1.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -849.870925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.870925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.449175 (E_RNA) where: Base-Base interactions energy: -604.931 where: short stacking energy: -245.920 Base-Backbone interact. energy: -3.194 local terms energy: -242.324561 where: bonds (distance) C4'-P energy: -39.859 bonds (distance) P-C4' energy: -46.869 flat angles C4'-P-C4' energy: -55.612 flat angles P-C4'-P energy: -33.538 tors. eta vs tors. theta energy: -66.446 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -867.597290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.597290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.905345 (E_RNA) where: Base-Base interactions energy: -616.335 where: short stacking energy: -262.118 Base-Backbone interact. energy: -0.609 local terms energy: -250.961358 where: bonds (distance) C4'-P energy: -45.931 bonds (distance) P-C4' energy: -48.379 flat angles C4'-P-C4' energy: -51.868 flat angles P-C4'-P energy: -34.001 tors. eta vs tors. theta energy: -70.783 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -813.223925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.223925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.492277 (E_RNA) where: Base-Base interactions energy: -587.377 where: short stacking energy: -233.145 Base-Backbone interact. energy: -3.642 local terms energy: -222.473334 where: bonds (distance) C4'-P energy: -41.891 bonds (distance) P-C4' energy: -40.758 flat angles C4'-P-C4' energy: -47.119 flat angles P-C4'-P energy: -31.395 tors. eta vs tors. theta energy: -61.310 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -733.740772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.740772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.914295 (E_RNA) where: Base-Base interactions energy: -519.091 where: short stacking energy: -216.229 Base-Backbone interact. energy: -0.689 local terms energy: -215.134948 where: bonds (distance) C4'-P energy: -39.904 bonds (distance) P-C4' energy: -46.247 flat angles C4'-P-C4' energy: -45.894 flat angles P-C4'-P energy: -37.982 tors. eta vs tors. theta energy: -45.108 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -707.070769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.070769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.866125 (E_RNA) where: Base-Base interactions energy: -499.631 where: short stacking energy: -212.558 Base-Backbone interact. energy: -1.397 local terms energy: -206.838118 where: bonds (distance) C4'-P energy: -44.857 bonds (distance) P-C4' energy: -40.431 flat angles C4'-P-C4' energy: -50.516 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -47.504 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -720.312971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.312971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.664461 (E_RNA) where: Base-Base interactions energy: -534.960 where: short stacking energy: -211.290 Base-Backbone interact. energy: 0.623 local terms energy: -187.327150 where: bonds (distance) C4'-P energy: -38.963 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -51.622 flat angles P-C4'-P energy: -28.319 tors. eta vs tors. theta energy: -42.895 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -709.812777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.812777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.778054 (E_RNA) where: Base-Base interactions energy: -514.257 where: short stacking energy: -196.875 Base-Backbone interact. energy: -0.074 local terms energy: -196.447031 where: bonds (distance) C4'-P energy: -38.563 bonds (distance) P-C4' energy: -48.869 flat angles C4'-P-C4' energy: -35.527 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -50.217 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -689.490965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.490965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.993284 (E_RNA) where: Base-Base interactions energy: -518.461 where: short stacking energy: -198.700 Base-Backbone interact. energy: 0.184 local terms energy: -171.716862 where: bonds (distance) C4'-P energy: -28.873 bonds (distance) P-C4' energy: -30.612 flat angles C4'-P-C4' energy: -48.465 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -42.698 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -872.480645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.480645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.760956 (E_RNA) where: Base-Base interactions energy: -624.448 where: short stacking energy: -260.628 Base-Backbone interact. energy: -0.736 local terms energy: -247.577512 where: bonds (distance) C4'-P energy: -44.983 bonds (distance) P-C4' energy: -49.999 flat angles C4'-P-C4' energy: -48.654 flat angles P-C4'-P energy: -37.871 tors. eta vs tors. theta energy: -66.071 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -878.803645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.803645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.155318 (E_RNA) where: Base-Base interactions energy: -639.247 where: short stacking energy: -253.171 Base-Backbone interact. energy: -2.126 local terms energy: -238.782023 where: bonds (distance) C4'-P energy: -47.054 bonds (distance) P-C4' energy: -43.150 flat angles C4'-P-C4' energy: -42.371 flat angles P-C4'-P energy: -40.937 tors. eta vs tors. theta energy: -65.271 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -869.750419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.750419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.004757 (E_RNA) where: Base-Base interactions energy: -620.134 where: short stacking energy: -252.266 Base-Backbone interact. energy: -1.264 local terms energy: -249.606758 where: bonds (distance) C4'-P energy: -46.897 bonds (distance) P-C4' energy: -47.834 flat angles C4'-P-C4' energy: -51.319 flat angles P-C4'-P energy: -36.999 tors. eta vs tors. theta energy: -66.558 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -834.610968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.610968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.566897 (E_RNA) where: Base-Base interactions energy: -591.810 where: short stacking energy: -241.011 Base-Backbone interact. energy: 0.310 local terms energy: -244.066185 where: bonds (distance) C4'-P energy: -46.516 bonds (distance) P-C4' energy: -49.497 flat angles C4'-P-C4' energy: -56.135 flat angles P-C4'-P energy: -36.087 tors. eta vs tors. theta energy: -55.832 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -800.359826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.359826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.858384 (E_RNA) where: Base-Base interactions energy: -564.085 where: short stacking energy: -231.292 Base-Backbone interact. energy: -1.020 local terms energy: -235.753971 where: bonds (distance) C4'-P energy: -44.549 bonds (distance) P-C4' energy: -50.732 flat angles C4'-P-C4' energy: -49.034 flat angles P-C4'-P energy: -33.441 tors. eta vs tors. theta energy: -57.997 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -757.266556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.266556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.954425 (E_RNA) where: Base-Base interactions energy: -539.499 where: short stacking energy: -220.211 Base-Backbone interact. energy: -2.049 local terms energy: -217.406159 where: bonds (distance) C4'-P energy: -38.706 bonds (distance) P-C4' energy: -49.311 flat angles C4'-P-C4' energy: -51.107 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -53.238 Dist. restrs. and SS energy: 1.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -714.665723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.665723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.986800 (E_RNA) where: Base-Base interactions energy: -497.054 where: short stacking energy: -211.811 Base-Backbone interact. energy: 2.196 local terms energy: -220.129183 where: bonds (distance) C4'-P energy: -45.616 bonds (distance) P-C4' energy: -53.174 flat angles C4'-P-C4' energy: -42.409 flat angles P-C4'-P energy: -28.341 tors. eta vs tors. theta energy: -50.589 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -713.040254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.040254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.173610 (E_RNA) where: Base-Base interactions energy: -509.508 where: short stacking energy: -213.270 Base-Backbone interact. energy: -1.296 local terms energy: -203.368815 where: bonds (distance) C4'-P energy: -33.925 bonds (distance) P-C4' energy: -40.998 flat angles C4'-P-C4' energy: -42.181 flat angles P-C4'-P energy: -30.516 tors. eta vs tors. theta energy: -55.749 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -730.017355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.017355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.826536 (E_RNA) where: Base-Base interactions energy: -522.919 where: short stacking energy: -220.561 Base-Backbone interact. energy: -1.145 local terms energy: -206.762389 where: bonds (distance) C4'-P energy: -46.255 bonds (distance) P-C4' energy: -33.856 flat angles C4'-P-C4' energy: -46.766 flat angles P-C4'-P energy: -30.902 tors. eta vs tors. theta energy: -48.984 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -688.613326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.613326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.155251 (E_RNA) where: Base-Base interactions energy: -494.202 where: short stacking energy: -187.971 Base-Backbone interact. energy: -0.858 local terms energy: -195.096085 where: bonds (distance) C4'-P energy: -41.990 bonds (distance) P-C4' energy: -44.366 flat angles C4'-P-C4' energy: -48.752 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -39.273 Dist. restrs. and SS energy: 1.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -892.285811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.285811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.781312 (E_RNA) where: Base-Base interactions energy: -636.292 where: short stacking energy: -258.916 Base-Backbone interact. energy: -1.480 local terms energy: -255.009388 where: bonds (distance) C4'-P energy: -51.192 bonds (distance) P-C4' energy: -43.820 flat angles C4'-P-C4' energy: -58.277 flat angles P-C4'-P energy: -33.585 tors. eta vs tors. theta energy: -68.136 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -870.587724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.587724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.094783 (E_RNA) where: Base-Base interactions energy: -623.776 where: short stacking energy: -260.259 Base-Backbone interact. energy: -2.334 local terms energy: -244.984938 where: bonds (distance) C4'-P energy: -49.998 bonds (distance) P-C4' energy: -41.926 flat angles C4'-P-C4' energy: -52.934 flat angles P-C4'-P energy: -35.030 tors. eta vs tors. theta energy: -65.097 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -842.434812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.434812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.679725 (E_RNA) where: Base-Base interactions energy: -579.864 where: short stacking energy: -230.388 Base-Backbone interact. energy: -0.361 local terms energy: -262.454969 where: bonds (distance) C4'-P energy: -53.447 bonds (distance) P-C4' energy: -46.572 flat angles C4'-P-C4' energy: -57.264 flat angles P-C4'-P energy: -39.501 tors. eta vs tors. theta energy: -65.669 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -846.137453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.137453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.022684 (E_RNA) where: Base-Base interactions energy: -599.256 where: short stacking energy: -240.509 Base-Backbone interact. energy: 0.183 local terms energy: -247.949729 where: bonds (distance) C4'-P energy: -46.168 bonds (distance) P-C4' energy: -42.659 flat angles C4'-P-C4' energy: -55.192 flat angles P-C4'-P energy: -38.470 tors. eta vs tors. theta energy: -65.461 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -793.428582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.428582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.910604 (E_RNA) where: Base-Base interactions energy: -562.384 where: short stacking energy: -238.630 Base-Backbone interact. energy: -0.695 local terms energy: -231.831710 where: bonds (distance) C4'-P energy: -36.610 bonds (distance) P-C4' energy: -48.641 flat angles C4'-P-C4' energy: -53.381 flat angles P-C4'-P energy: -33.508 tors. eta vs tors. theta energy: -59.691 Dist. restrs. and SS energy: 1.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -756.624761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.624761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.222375 (E_RNA) where: Base-Base interactions energy: -532.962 where: short stacking energy: -217.801 Base-Backbone interact. energy: -1.623 local terms energy: -222.638279 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -50.060 flat angles C4'-P-C4' energy: -47.862 flat angles P-C4'-P energy: -39.327 tors. eta vs tors. theta energy: -57.903 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -758.183741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.183741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.846940 (E_RNA) where: Base-Base interactions energy: -541.267 where: short stacking energy: -227.907 Base-Backbone interact. energy: -0.127 local terms energy: -218.452869 where: bonds (distance) C4'-P energy: -42.306 bonds (distance) P-C4' energy: -42.123 flat angles C4'-P-C4' energy: -50.745 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -60.396 Dist. restrs. and SS energy: 1.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -735.704646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.704646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.845637 (E_RNA) where: Base-Base interactions energy: -520.007 where: short stacking energy: -213.067 Base-Backbone interact. energy: 0.852 local terms energy: -216.690614 where: bonds (distance) C4'-P energy: -39.297 bonds (distance) P-C4' energy: -41.149 flat angles C4'-P-C4' energy: -57.477 flat angles P-C4'-P energy: -29.019 tors. eta vs tors. theta energy: -49.749 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -724.986456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.986456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.206073 (E_RNA) where: Base-Base interactions energy: -512.428 where: short stacking energy: -199.771 Base-Backbone interact. energy: -1.883 local terms energy: -210.895396 where: bonds (distance) C4'-P energy: -49.566 bonds (distance) P-C4' energy: -36.952 flat angles C4'-P-C4' energy: -41.367 flat angles P-C4'-P energy: -38.468 tors. eta vs tors. theta energy: -44.541 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -697.718468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.718468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.701034 (E_RNA) where: Base-Base interactions energy: -506.174 where: short stacking energy: -208.571 Base-Backbone interact. energy: -1.277 local terms energy: -191.250055 where: bonds (distance) C4'-P energy: -38.557 bonds (distance) P-C4' energy: -40.286 flat angles C4'-P-C4' energy: -36.279 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -54.275 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -904.560667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.560667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.374597 (E_RNA) where: Base-Base interactions energy: -640.829 where: short stacking energy: -257.331 Base-Backbone interact. energy: -1.769 local terms energy: -262.775976 where: bonds (distance) C4'-P energy: -45.725 bonds (distance) P-C4' energy: -52.682 flat angles C4'-P-C4' energy: -60.636 flat angles P-C4'-P energy: -39.849 tors. eta vs tors. theta energy: -63.884 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -880.592988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.592988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.991686 (E_RNA) where: Base-Base interactions energy: -617.019 where: short stacking energy: -262.260 Base-Backbone interact. energy: -0.245 local terms energy: -264.727821 where: bonds (distance) C4'-P energy: -46.112 bonds (distance) P-C4' energy: -50.467 flat angles C4'-P-C4' energy: -53.234 flat angles P-C4'-P energy: -45.940 tors. eta vs tors. theta energy: -68.975 Dist. restrs. and SS energy: 1.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -852.613452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.613452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.756697 (E_RNA) where: Base-Base interactions energy: -610.988 where: short stacking energy: -260.517 Base-Backbone interact. energy: -0.728 local terms energy: -241.040801 where: bonds (distance) C4'-P energy: -46.762 bonds (distance) P-C4' energy: -47.434 flat angles C4'-P-C4' energy: -53.841 flat angles P-C4'-P energy: -33.725 tors. eta vs tors. theta energy: -59.278 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -851.189092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.189092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.851306 (E_RNA) where: Base-Base interactions energy: -610.319 where: short stacking energy: -242.858 Base-Backbone interact. energy: -0.881 local terms energy: -240.651023 where: bonds (distance) C4'-P energy: -45.188 bonds (distance) P-C4' energy: -46.470 flat angles C4'-P-C4' energy: -48.395 flat angles P-C4'-P energy: -36.695 tors. eta vs tors. theta energy: -63.904 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -784.846438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.846438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.382018 (E_RNA) where: Base-Base interactions energy: -551.766 where: short stacking energy: -215.278 Base-Backbone interact. energy: -2.137 local terms energy: -231.479521 where: bonds (distance) C4'-P energy: -41.254 bonds (distance) P-C4' energy: -48.798 flat angles C4'-P-C4' energy: -57.469 flat angles P-C4'-P energy: -33.122 tors. eta vs tors. theta energy: -50.836 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -790.201915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.201915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.700345 (E_RNA) where: Base-Base interactions energy: -571.520 where: short stacking energy: -230.291 Base-Backbone interact. energy: 1.659 local terms energy: -221.839413 where: bonds (distance) C4'-P energy: -38.047 bonds (distance) P-C4' energy: -42.740 flat angles C4'-P-C4' energy: -45.441 flat angles P-C4'-P energy: -34.936 tors. eta vs tors. theta energy: -60.675 Dist. restrs. and SS energy: 1.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -743.935495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.935495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.244667 (E_RNA) where: Base-Base interactions energy: -517.144 where: short stacking energy: -212.218 Base-Backbone interact. energy: -0.352 local terms energy: -226.748765 where: bonds (distance) C4'-P energy: -39.709 bonds (distance) P-C4' energy: -46.572 flat angles C4'-P-C4' energy: -49.473 flat angles P-C4'-P energy: -33.159 tors. eta vs tors. theta energy: -57.836 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -750.982211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.982211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.675613 (E_RNA) where: Base-Base interactions energy: -540.153 where: short stacking energy: -230.493 Base-Backbone interact. energy: -0.555 local terms energy: -211.968248 where: bonds (distance) C4'-P energy: -35.747 bonds (distance) P-C4' energy: -35.987 flat angles C4'-P-C4' energy: -52.547 flat angles P-C4'-P energy: -30.815 tors. eta vs tors. theta energy: -56.872 Dist. restrs. and SS energy: 1.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -698.522116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.522116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.133527 (E_RNA) where: Base-Base interactions energy: -507.405 where: short stacking energy: -200.099 Base-Backbone interact. energy: 2.466 local terms energy: -194.194608 where: bonds (distance) C4'-P energy: -33.533 bonds (distance) P-C4' energy: -47.007 flat angles C4'-P-C4' energy: -52.264 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -38.101 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -691.619283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.619283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.244714 (E_RNA) where: Base-Base interactions energy: -494.234 where: short stacking energy: -193.269 Base-Backbone interact. energy: -1.072 local terms energy: -197.938490 where: bonds (distance) C4'-P energy: -41.941 bonds (distance) P-C4' energy: -46.189 flat angles C4'-P-C4' energy: -43.504 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -46.424 Dist. restrs. and SS energy: 1.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -893.520482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.520482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.238711 (E_RNA) where: Base-Base interactions energy: -642.567 where: short stacking energy: -274.477 Base-Backbone interact. energy: -1.541 local terms energy: -250.130194 where: bonds (distance) C4'-P energy: -42.426 bonds (distance) P-C4' energy: -41.527 flat angles C4'-P-C4' energy: -54.028 flat angles P-C4'-P energy: -43.005 tors. eta vs tors. theta energy: -69.145 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -883.856291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.856291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.291980 (E_RNA) where: Base-Base interactions energy: -627.690 where: short stacking energy: -249.592 Base-Backbone interact. energy: -0.505 local terms energy: -256.097682 where: bonds (distance) C4'-P energy: -38.818 bonds (distance) P-C4' energy: -51.288 flat angles C4'-P-C4' energy: -56.982 flat angles P-C4'-P energy: -42.216 tors. eta vs tors. theta energy: -66.794 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -870.300149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.300149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.501313 (E_RNA) where: Base-Base interactions energy: -605.306 where: short stacking energy: -255.200 Base-Backbone interact. energy: 0.434 local terms energy: -265.628667 where: bonds (distance) C4'-P energy: -47.228 bonds (distance) P-C4' energy: -54.427 flat angles C4'-P-C4' energy: -51.224 flat angles P-C4'-P energy: -42.056 tors. eta vs tors. theta energy: -70.693 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -818.529898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.529898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.914328 (E_RNA) where: Base-Base interactions energy: -582.346 where: short stacking energy: -225.479 Base-Backbone interact. energy: -2.764 local terms energy: -235.804843 where: bonds (distance) C4'-P energy: -47.347 bonds (distance) P-C4' energy: -52.358 flat angles C4'-P-C4' energy: -48.930 flat angles P-C4'-P energy: -35.367 tors. eta vs tors. theta energy: -51.803 Dist. restrs. and SS energy: 2.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -799.429402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.429402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.183682 (E_RNA) where: Base-Base interactions energy: -580.053 where: short stacking energy: -243.175 Base-Backbone interact. energy: -0.283 local terms energy: -219.848259 where: bonds (distance) C4'-P energy: -36.546 bonds (distance) P-C4' energy: -45.532 flat angles C4'-P-C4' energy: -48.197 flat angles P-C4'-P energy: -34.757 tors. eta vs tors. theta energy: -54.816 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -776.700577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.700577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.818191 (E_RNA) where: Base-Base interactions energy: -555.762 where: short stacking energy: -239.462 Base-Backbone interact. energy: -2.633 local terms energy: -219.423283 where: bonds (distance) C4'-P energy: -38.003 bonds (distance) P-C4' energy: -40.682 flat angles C4'-P-C4' energy: -49.263 flat angles P-C4'-P energy: -33.287 tors. eta vs tors. theta energy: -58.188 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -768.243815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.243815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.601686 (E_RNA) where: Base-Base interactions energy: -538.708 where: short stacking energy: -220.492 Base-Backbone interact. energy: -0.410 local terms energy: -230.483577 where: bonds (distance) C4'-P energy: -47.741 bonds (distance) P-C4' energy: -36.814 flat angles C4'-P-C4' energy: -49.950 flat angles P-C4'-P energy: -36.301 tors. eta vs tors. theta energy: -59.678 Dist. restrs. and SS energy: 1.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -711.419201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.419201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.254425 (E_RNA) where: Base-Base interactions energy: -489.081 where: short stacking energy: -205.112 Base-Backbone interact. energy: 2.253 local terms energy: -225.426360 where: bonds (distance) C4'-P energy: -40.213 bonds (distance) P-C4' energy: -49.005 flat angles C4'-P-C4' energy: -49.384 flat angles P-C4'-P energy: -27.762 tors. eta vs tors. theta energy: -59.062 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -707.637311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.637311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.123935 (E_RNA) where: Base-Base interactions energy: -501.696 where: short stacking energy: -202.792 Base-Backbone interact. energy: -0.719 local terms energy: -205.708192 where: bonds (distance) C4'-P energy: -40.829 bonds (distance) P-C4' energy: -39.018 flat angles C4'-P-C4' energy: -47.219 flat angles P-C4'-P energy: -28.116 tors. eta vs tors. theta energy: -50.526 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -687.288944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.288944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.286483 (E_RNA) where: Base-Base interactions energy: -505.248 where: short stacking energy: -201.527 Base-Backbone interact. energy: -0.813 local terms energy: -182.225387 where: bonds (distance) C4'-P energy: -28.406 bonds (distance) P-C4' energy: -36.971 flat angles C4'-P-C4' energy: -44.523 flat angles P-C4'-P energy: -24.594 tors. eta vs tors. theta energy: -47.731 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -902.977030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.977030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.194764 (E_RNA) where: Base-Base interactions energy: -639.049 where: short stacking energy: -253.616 Base-Backbone interact. energy: -1.209 local terms energy: -262.937280 where: bonds (distance) C4'-P energy: -47.473 bonds (distance) P-C4' energy: -55.815 flat angles C4'-P-C4' energy: -55.203 flat angles P-C4'-P energy: -36.088 tors. eta vs tors. theta energy: -68.357 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -875.803319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.803319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.644161 (E_RNA) where: Base-Base interactions energy: -632.589 where: short stacking energy: -251.589 Base-Backbone interact. energy: -0.916 local terms energy: -243.139135 where: bonds (distance) C4'-P energy: -43.497 bonds (distance) P-C4' energy: -43.273 flat angles C4'-P-C4' energy: -52.875 flat angles P-C4'-P energy: -37.424 tors. eta vs tors. theta energy: -66.071 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -873.607245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.607245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.371910 (E_RNA) where: Base-Base interactions energy: -608.693 where: short stacking energy: -243.664 Base-Backbone interact. energy: 1.679 local terms energy: -267.358313 where: bonds (distance) C4'-P energy: -43.607 bonds (distance) P-C4' energy: -57.400 flat angles C4'-P-C4' energy: -53.367 flat angles P-C4'-P energy: -38.318 tors. eta vs tors. theta energy: -74.666 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -818.261382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.261382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.207829 (E_RNA) where: Base-Base interactions energy: -585.378 where: short stacking energy: -241.409 Base-Backbone interact. energy: -0.167 local terms energy: -233.662465 where: bonds (distance) C4'-P energy: -44.402 bonds (distance) P-C4' energy: -44.139 flat angles C4'-P-C4' energy: -56.111 flat angles P-C4'-P energy: -31.971 tors. eta vs tors. theta energy: -57.039 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -820.313361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.313361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.714838 (E_RNA) where: Base-Base interactions energy: -585.169 where: short stacking energy: -244.873 Base-Backbone interact. energy: 3.470 local terms energy: -240.015895 where: bonds (distance) C4'-P energy: -50.870 bonds (distance) P-C4' energy: -47.528 flat angles C4'-P-C4' energy: -38.209 flat angles P-C4'-P energy: -37.190 tors. eta vs tors. theta energy: -66.220 Dist. restrs. and SS energy: 1.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -773.843975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.843975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.232384 (E_RNA) where: Base-Base interactions energy: -539.339 where: short stacking energy: -212.256 Base-Backbone interact. energy: -1.707 local terms energy: -233.186301 where: bonds (distance) C4'-P energy: -46.706 bonds (distance) P-C4' energy: -48.050 flat angles C4'-P-C4' energy: -47.028 flat angles P-C4'-P energy: -39.668 tors. eta vs tors. theta energy: -51.734 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -785.521208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.521208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.108005 (E_RNA) where: Base-Base interactions energy: -563.176 where: short stacking energy: -230.498 Base-Backbone interact. energy: 1.741 local terms energy: -224.673188 where: bonds (distance) C4'-P energy: -38.899 bonds (distance) P-C4' energy: -42.928 flat angles C4'-P-C4' energy: -47.563 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -70.200 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -724.014638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.014638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.324653 (E_RNA) where: Base-Base interactions energy: -523.541 where: short stacking energy: -210.718 Base-Backbone interact. energy: -1.188 local terms energy: -199.595274 where: bonds (distance) C4'-P energy: -35.567 bonds (distance) P-C4' energy: -42.920 flat angles C4'-P-C4' energy: -47.859 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -48.018 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -678.668585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.668585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.547706 (E_RNA) where: Base-Base interactions energy: -484.776 where: short stacking energy: -185.644 Base-Backbone interact. energy: 1.526 local terms energy: -196.297607 where: bonds (distance) C4'-P energy: -41.533 bonds (distance) P-C4' energy: -47.034 flat angles C4'-P-C4' energy: -41.299 flat angles P-C4'-P energy: -24.867 tors. eta vs tors. theta energy: -41.565 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -664.314136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.314136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.699034 (E_RNA) where: Base-Base interactions energy: -476.929 where: short stacking energy: -193.219 Base-Backbone interact. energy: 1.356 local terms energy: -189.125789 where: bonds (distance) C4'-P energy: -28.449 bonds (distance) P-C4' energy: -47.989 flat angles C4'-P-C4' energy: -38.530 flat angles P-C4'-P energy: -26.368 tors. eta vs tors. theta energy: -47.789 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -900.142648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.142648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.520288 (E_RNA) where: Base-Base interactions energy: -635.291 where: short stacking energy: -249.695 Base-Backbone interact. energy: -1.936 local terms energy: -263.292790 where: bonds (distance) C4'-P energy: -48.609 bonds (distance) P-C4' energy: -56.245 flat angles C4'-P-C4' energy: -54.561 flat angles P-C4'-P energy: -40.212 tors. eta vs tors. theta energy: -63.665 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -892.774212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.774212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.953311 (E_RNA) where: Base-Base interactions energy: -644.552 where: short stacking energy: -252.048 Base-Backbone interact. energy: -0.112 local terms energy: -248.288743 where: bonds (distance) C4'-P energy: -50.918 bonds (distance) P-C4' energy: -46.033 flat angles C4'-P-C4' energy: -55.311 flat angles P-C4'-P energy: -30.789 tors. eta vs tors. theta energy: -65.238 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -888.074498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.074498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.258796 (E_RNA) where: Base-Base interactions energy: -636.516 where: short stacking energy: -263.365 Base-Backbone interact. energy: 0.466 local terms energy: -252.209337 where: bonds (distance) C4'-P energy: -46.630 bonds (distance) P-C4' energy: -43.445 flat angles C4'-P-C4' energy: -52.813 flat angles P-C4'-P energy: -40.526 tors. eta vs tors. theta energy: -68.795 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -815.524563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.524563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.133125 (E_RNA) where: Base-Base interactions energy: -577.440 where: short stacking energy: -238.095 Base-Backbone interact. energy: -1.208 local terms energy: -237.485742 where: bonds (distance) C4'-P energy: -44.157 bonds (distance) P-C4' energy: -48.422 flat angles C4'-P-C4' energy: -54.135 flat angles P-C4'-P energy: -34.467 tors. eta vs tors. theta energy: -56.305 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -823.927887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.927887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.534128 (E_RNA) where: Base-Base interactions energy: -592.586 where: short stacking energy: -230.383 Base-Backbone interact. energy: 0.342 local terms energy: -232.290245 where: bonds (distance) C4'-P energy: -38.025 bonds (distance) P-C4' energy: -52.307 flat angles C4'-P-C4' energy: -50.281 flat angles P-C4'-P energy: -28.703 tors. eta vs tors. theta energy: -62.974 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -758.676202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.676202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.990948 (E_RNA) where: Base-Base interactions energy: -532.709 where: short stacking energy: -202.639 Base-Backbone interact. energy: -2.119 local terms energy: -224.162648 where: bonds (distance) C4'-P energy: -43.005 bonds (distance) P-C4' energy: -44.455 flat angles C4'-P-C4' energy: -51.253 flat angles P-C4'-P energy: -35.069 tors. eta vs tors. theta energy: -50.380 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -730.041088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.041088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.827459 (E_RNA) where: Base-Base interactions energy: -528.270 where: short stacking energy: -207.604 Base-Backbone interact. energy: -0.663 local terms energy: -201.894819 where: bonds (distance) C4'-P energy: -39.941 bonds (distance) P-C4' energy: -30.761 flat angles C4'-P-C4' energy: -48.056 flat angles P-C4'-P energy: -30.550 tors. eta vs tors. theta energy: -52.586 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -719.172978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.172978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.244652 (E_RNA) where: Base-Base interactions energy: -505.946 where: short stacking energy: -219.686 Base-Backbone interact. energy: -0.217 local terms energy: -214.082237 where: bonds (distance) C4'-P energy: -39.440 bonds (distance) P-C4' energy: -40.533 flat angles C4'-P-C4' energy: -47.812 flat angles P-C4'-P energy: -32.820 tors. eta vs tors. theta energy: -53.478 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -711.611803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.611803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.003625 (E_RNA) where: Base-Base interactions energy: -520.985 where: short stacking energy: -206.848 Base-Backbone interact. energy: -0.902 local terms energy: -190.116464 where: bonds (distance) C4'-P energy: -37.055 bonds (distance) P-C4' energy: -40.544 flat angles C4'-P-C4' energy: -46.174 flat angles P-C4'-P energy: -26.509 tors. eta vs tors. theta energy: -39.835 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -681.639166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.639166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.775792 (E_RNA) where: Base-Base interactions energy: -486.128 where: short stacking energy: -188.691 Base-Backbone interact. energy: -0.526 local terms energy: -195.121728 where: bonds (distance) C4'-P energy: -39.068 bonds (distance) P-C4' energy: -35.483 flat angles C4'-P-C4' energy: -44.237 flat angles P-C4'-P energy: -38.061 tors. eta vs tors. theta energy: -38.273 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -905.404310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.404310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.271773 (E_RNA) where: Base-Base interactions energy: -652.454 where: short stacking energy: -265.794 Base-Backbone interact. energy: -1.683 local terms energy: -252.134557 where: bonds (distance) C4'-P energy: -49.682 bonds (distance) P-C4' energy: -57.408 flat angles C4'-P-C4' energy: -45.640 flat angles P-C4'-P energy: -33.040 tors. eta vs tors. theta energy: -66.365 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -895.527408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.527408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.723454 (E_RNA) where: Base-Base interactions energy: -648.080 where: short stacking energy: -246.640 Base-Backbone interact. energy: -0.177 local terms energy: -247.466782 where: bonds (distance) C4'-P energy: -40.332 bonds (distance) P-C4' energy: -51.167 flat angles C4'-P-C4' energy: -54.154 flat angles P-C4'-P energy: -37.312 tors. eta vs tors. theta energy: -64.502 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -858.007447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.007447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.536179 (E_RNA) where: Base-Base interactions energy: -613.431 where: short stacking energy: -250.798 Base-Backbone interact. energy: -2.388 local terms energy: -242.717664 where: bonds (distance) C4'-P energy: -36.902 bonds (distance) P-C4' energy: -51.458 flat angles C4'-P-C4' energy: -48.416 flat angles P-C4'-P energy: -37.394 tors. eta vs tors. theta energy: -68.548 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -844.870964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.870964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.155736 (E_RNA) where: Base-Base interactions energy: -608.004 where: short stacking energy: -238.470 Base-Backbone interact. energy: -1.834 local terms energy: -236.317936 where: bonds (distance) C4'-P energy: -52.230 bonds (distance) P-C4' energy: -46.537 flat angles C4'-P-C4' energy: -54.651 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: -59.562 Dist. restrs. and SS energy: 1.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -818.133849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.133849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.875630 (E_RNA) where: Base-Base interactions energy: -576.426 where: short stacking energy: -241.492 Base-Backbone interact. energy: 1.483 local terms energy: -243.933097 where: bonds (distance) C4'-P energy: -54.443 bonds (distance) P-C4' energy: -46.671 flat angles C4'-P-C4' energy: -50.579 flat angles P-C4'-P energy: -34.174 tors. eta vs tors. theta energy: -58.065 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -754.560164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.560164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.898152 (E_RNA) where: Base-Base interactions energy: -540.246 where: short stacking energy: -215.840 Base-Backbone interact. energy: 1.525 local terms energy: -216.176723 where: bonds (distance) C4'-P energy: -47.511 bonds (distance) P-C4' energy: -42.576 flat angles C4'-P-C4' energy: -46.308 flat angles P-C4'-P energy: -32.029 tors. eta vs tors. theta energy: -47.752 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -773.621561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.621561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.967855 (E_RNA) where: Base-Base interactions energy: -550.921 where: short stacking energy: -226.920 Base-Backbone interact. energy: -1.624 local terms energy: -222.422908 where: bonds (distance) C4'-P energy: -38.312 bonds (distance) P-C4' energy: -39.883 flat angles C4'-P-C4' energy: -49.762 flat angles P-C4'-P energy: -33.414 tors. eta vs tors. theta energy: -61.052 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -735.902400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.902400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.178621 (E_RNA) where: Base-Base interactions energy: -514.738 where: short stacking energy: -211.309 Base-Backbone interact. energy: -0.613 local terms energy: -220.828343 where: bonds (distance) C4'-P energy: -41.397 bonds (distance) P-C4' energy: -43.243 flat angles C4'-P-C4' energy: -51.366 flat angles P-C4'-P energy: -32.340 tors. eta vs tors. theta energy: -52.482 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -691.407352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.407352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.067890 (E_RNA) where: Base-Base interactions energy: -498.154 where: short stacking energy: -200.942 Base-Backbone interact. energy: 3.045 local terms energy: -196.958573 where: bonds (distance) C4'-P energy: -44.600 bonds (distance) P-C4' energy: -44.956 flat angles C4'-P-C4' energy: -34.521 flat angles P-C4'-P energy: -26.416 tors. eta vs tors. theta energy: -46.465 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -683.867257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.867257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.546008 (E_RNA) where: Base-Base interactions energy: -467.077 where: short stacking energy: -190.938 Base-Backbone interact. energy: -0.392 local terms energy: -217.077694 where: bonds (distance) C4'-P energy: -44.479 bonds (distance) P-C4' energy: -42.983 flat angles C4'-P-C4' energy: -48.288 flat angles P-C4'-P energy: -29.181 tors. eta vs tors. theta energy: -52.147 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -897.931869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.931869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.162818 (E_RNA) where: Base-Base interactions energy: -648.769 where: short stacking energy: -261.456 Base-Backbone interact. energy: 0.352 local terms energy: -249.746414 where: bonds (distance) C4'-P energy: -48.414 bonds (distance) P-C4' energy: -50.293 flat angles C4'-P-C4' energy: -51.586 flat angles P-C4'-P energy: -37.777 tors. eta vs tors. theta energy: -61.676 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -893.145824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.145824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.842030 (E_RNA) where: Base-Base interactions energy: -628.651 where: short stacking energy: -271.125 Base-Backbone interact. energy: -1.841 local terms energy: -264.349350 where: bonds (distance) C4'-P energy: -48.551 bonds (distance) P-C4' energy: -50.377 flat angles C4'-P-C4' energy: -58.534 flat angles P-C4'-P energy: -34.107 tors. eta vs tors. theta energy: -72.782 Dist. restrs. and SS energy: 1.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -869.756341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.756341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.788220 (E_RNA) where: Base-Base interactions energy: -619.415 where: short stacking energy: -255.890 Base-Backbone interact. energy: -2.263 local terms energy: -249.110200 where: bonds (distance) C4'-P energy: -51.570 bonds (distance) P-C4' energy: -41.373 flat angles C4'-P-C4' energy: -52.882 flat angles P-C4'-P energy: -34.533 tors. eta vs tors. theta energy: -68.752 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -826.608924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.608924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.291563 (E_RNA) where: Base-Base interactions energy: -592.841 where: short stacking energy: -246.205 Base-Backbone interact. energy: 0.718 local terms energy: -236.168311 where: bonds (distance) C4'-P energy: -42.154 bonds (distance) P-C4' energy: -40.508 flat angles C4'-P-C4' energy: -50.349 flat angles P-C4'-P energy: -38.659 tors. eta vs tors. theta energy: -64.497 Dist. restrs. and SS energy: 1.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -820.305397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.305397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.724776 (E_RNA) where: Base-Base interactions energy: -595.497 where: short stacking energy: -234.595 Base-Backbone interact. energy: -0.486 local terms energy: -224.741434 where: bonds (distance) C4'-P energy: -44.829 bonds (distance) P-C4' energy: -45.020 flat angles C4'-P-C4' energy: -56.688 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -54.007 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -768.234428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.234428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.587042 (E_RNA) where: Base-Base interactions energy: -548.299 where: short stacking energy: -222.587 Base-Backbone interact. energy: -2.131 local terms energy: -218.157329 where: bonds (distance) C4'-P energy: -42.679 bonds (distance) P-C4' energy: -43.555 flat angles C4'-P-C4' energy: -54.980 flat angles P-C4'-P energy: -27.097 tors. eta vs tors. theta energy: -49.846 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -745.822432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.822432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.889354 (E_RNA) where: Base-Base interactions energy: -538.870 where: short stacking energy: -219.790 Base-Backbone interact. energy: 1.706 local terms energy: -209.725849 where: bonds (distance) C4'-P energy: -34.402 bonds (distance) P-C4' energy: -50.228 flat angles C4'-P-C4' energy: -45.881 flat angles P-C4'-P energy: -28.781 tors. eta vs tors. theta energy: -50.434 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -735.483742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.483742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.553215 (E_RNA) where: Base-Base interactions energy: -510.887 where: short stacking energy: -204.133 Base-Backbone interact. energy: 0.568 local terms energy: -226.233685 where: bonds (distance) C4'-P energy: -45.287 bonds (distance) P-C4' energy: -40.134 flat angles C4'-P-C4' energy: -51.310 flat angles P-C4'-P energy: -36.595 tors. eta vs tors. theta energy: -52.906 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -680.384382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.384382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.988062 (E_RNA) where: Base-Base interactions energy: -468.339 where: short stacking energy: -178.853 Base-Backbone interact. energy: -0.393 local terms energy: -212.256126 where: bonds (distance) C4'-P energy: -37.700 bonds (distance) P-C4' energy: -54.686 flat angles C4'-P-C4' energy: -44.296 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -50.865 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -683.559958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.559958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.275743 (E_RNA) where: Base-Base interactions energy: -514.733 where: short stacking energy: -206.921 Base-Backbone interact. energy: 1.881 local terms energy: -175.423164 where: bonds (distance) C4'-P energy: -37.657 bonds (distance) P-C4' energy: -33.300 flat angles C4'-P-C4' energy: -34.171 flat angles P-C4'-P energy: -28.325 tors. eta vs tors. theta energy: -41.970 Dist. restrs. and SS energy: 4.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -906.345210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.345210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.984773 (E_RNA) where: Base-Base interactions energy: -657.659 where: short stacking energy: -264.914 Base-Backbone interact. energy: -0.795 local terms energy: -248.530210 where: bonds (distance) C4'-P energy: -43.646 bonds (distance) P-C4' energy: -44.527 flat angles C4'-P-C4' energy: -54.591 flat angles P-C4'-P energy: -40.895 tors. eta vs tors. theta energy: -64.870 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -888.723380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.723380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.553253 (E_RNA) where: Base-Base interactions energy: -626.425 where: short stacking energy: -267.163 Base-Backbone interact. energy: -1.073 local terms energy: -262.055153 where: bonds (distance) C4'-P energy: -46.151 bonds (distance) P-C4' energy: -46.999 flat angles C4'-P-C4' energy: -58.383 flat angles P-C4'-P energy: -39.281 tors. eta vs tors. theta energy: -71.241 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -867.453812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.453812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.363731 (E_RNA) where: Base-Base interactions energy: -609.705 where: short stacking energy: -246.142 Base-Backbone interact. energy: -1.851 local terms energy: -256.807938 where: bonds (distance) C4'-P energy: -41.577 bonds (distance) P-C4' energy: -52.790 flat angles C4'-P-C4' energy: -55.585 flat angles P-C4'-P energy: -38.838 tors. eta vs tors. theta energy: -68.017 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -828.378303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.378303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.629258 (E_RNA) where: Base-Base interactions energy: -581.739 where: short stacking energy: -250.764 Base-Backbone interact. energy: -0.716 local terms energy: -246.173549 where: bonds (distance) C4'-P energy: -46.791 bonds (distance) P-C4' energy: -51.634 flat angles C4'-P-C4' energy: -54.092 flat angles P-C4'-P energy: -33.974 tors. eta vs tors. theta energy: -59.681 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -809.985875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.985875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.424935 (E_RNA) where: Base-Base interactions energy: -572.954 where: short stacking energy: -222.217 Base-Backbone interact. energy: -1.150 local terms energy: -236.320478 where: bonds (distance) C4'-P energy: -41.767 bonds (distance) P-C4' energy: -51.564 flat angles C4'-P-C4' energy: -53.533 flat angles P-C4'-P energy: -32.654 tors. eta vs tors. theta energy: -56.803 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -814.422801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.422801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.764830 (E_RNA) where: Base-Base interactions energy: -579.543 where: short stacking energy: -238.951 Base-Backbone interact. energy: -2.198 local terms energy: -233.023944 where: bonds (distance) C4'-P energy: -37.882 bonds (distance) P-C4' energy: -43.011 flat angles C4'-P-C4' energy: -47.929 flat angles P-C4'-P energy: -37.973 tors. eta vs tors. theta energy: -66.229 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -704.934624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.934624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.816846 (E_RNA) where: Base-Base interactions energy: -517.780 where: short stacking energy: -213.975 Base-Backbone interact. energy: -1.686 local terms energy: -186.350301 where: bonds (distance) C4'-P energy: -31.166 bonds (distance) P-C4' energy: -34.602 flat angles C4'-P-C4' energy: -44.378 flat angles P-C4'-P energy: -30.383 tors. eta vs tors. theta energy: -45.821 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -737.516912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.516912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.819001 (E_RNA) where: Base-Base interactions energy: -537.535 where: short stacking energy: -214.521 Base-Backbone interact. energy: -1.752 local terms energy: -198.532310 where: bonds (distance) C4'-P energy: -34.792 bonds (distance) P-C4' energy: -32.981 flat angles C4'-P-C4' energy: -51.048 flat angles P-C4'-P energy: -30.389 tors. eta vs tors. theta energy: -49.322 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -722.809003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.809003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.240328 (E_RNA) where: Base-Base interactions energy: -509.201 where: short stacking energy: -203.567 Base-Backbone interact. energy: -0.771 local terms energy: -213.267930 where: bonds (distance) C4'-P energy: -37.693 bonds (distance) P-C4' energy: -45.971 flat angles C4'-P-C4' energy: -51.164 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -55.313 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -654.938342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.938342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.572199 (E_RNA) where: Base-Base interactions energy: -479.456 where: short stacking energy: -195.578 Base-Backbone interact. energy: 0.392 local terms energy: -178.508139 where: bonds (distance) C4'-P energy: -31.635 bonds (distance) P-C4' energy: -36.137 flat angles C4'-P-C4' energy: -45.797 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -42.597 Dist. restrs. and SS energy: 2.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -889.303908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.303908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.810498 (E_RNA) where: Base-Base interactions energy: -639.883 where: short stacking energy: -249.814 Base-Backbone interact. energy: 1.474 local terms energy: -251.401790 where: bonds (distance) C4'-P energy: -44.714 bonds (distance) P-C4' energy: -51.842 flat angles C4'-P-C4' energy: -51.425 flat angles P-C4'-P energy: -38.409 tors. eta vs tors. theta energy: -65.012 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -881.338327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.338327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.370608 (E_RNA) where: Base-Base interactions energy: -621.703 where: short stacking energy: -276.103 Base-Backbone interact. energy: -1.124 local terms energy: -259.543297 where: bonds (distance) C4'-P energy: -56.503 bonds (distance) P-C4' energy: -42.788 flat angles C4'-P-C4' energy: -55.479 flat angles P-C4'-P energy: -32.072 tors. eta vs tors. theta energy: -72.702 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -846.595565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.595565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.178576 (E_RNA) where: Base-Base interactions energy: -593.686 where: short stacking energy: -240.483 Base-Backbone interact. energy: -1.045 local terms energy: -252.447465 where: bonds (distance) C4'-P energy: -43.004 bonds (distance) P-C4' energy: -53.148 flat angles C4'-P-C4' energy: -57.258 flat angles P-C4'-P energy: -28.933 tors. eta vs tors. theta energy: -70.104 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -837.467999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.467999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.841833 (E_RNA) where: Base-Base interactions energy: -594.848 where: short stacking energy: -244.922 Base-Backbone interact. energy: -1.892 local terms energy: -242.101446 where: bonds (distance) C4'-P energy: -43.976 bonds (distance) P-C4' energy: -45.405 flat angles C4'-P-C4' energy: -49.996 flat angles P-C4'-P energy: -38.663 tors. eta vs tors. theta energy: -64.061 Dist. restrs. and SS energy: 1.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -789.538483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.538483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.144066 (E_RNA) where: Base-Base interactions energy: -563.592 where: short stacking energy: -217.198 Base-Backbone interact. energy: -1.193 local terms energy: -227.359440 where: bonds (distance) C4'-P energy: -47.013 bonds (distance) P-C4' energy: -39.216 flat angles C4'-P-C4' energy: -43.447 flat angles P-C4'-P energy: -36.449 tors. eta vs tors. theta energy: -61.234 Dist. restrs. and SS energy: 2.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -789.512178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.512178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.576811 (E_RNA) where: Base-Base interactions energy: -546.364 where: short stacking energy: -228.019 Base-Backbone interact. energy: 2.349 local terms energy: -246.561978 where: bonds (distance) C4'-P energy: -40.332 bonds (distance) P-C4' energy: -44.765 flat angles C4'-P-C4' energy: -54.119 flat angles P-C4'-P energy: -44.512 tors. eta vs tors. theta energy: -62.835 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -725.917103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.917103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.514034 (E_RNA) where: Base-Base interactions energy: -527.899 where: short stacking energy: -203.315 Base-Backbone interact. energy: 0.051 local terms energy: -198.666364 where: bonds (distance) C4'-P energy: -42.755 bonds (distance) P-C4' energy: -41.233 flat angles C4'-P-C4' energy: -47.840 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -46.857 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -731.859407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.859407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.075112 (E_RNA) where: Base-Base interactions energy: -504.202 where: short stacking energy: -197.693 Base-Backbone interact. energy: 0.020 local terms energy: -227.893916 where: bonds (distance) C4'-P energy: -40.646 bonds (distance) P-C4' energy: -44.702 flat angles C4'-P-C4' energy: -51.071 flat angles P-C4'-P energy: -33.699 tors. eta vs tors. theta energy: -57.775 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -712.597735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.597735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.318407 (E_RNA) where: Base-Base interactions energy: -520.560 where: short stacking energy: -222.284 Base-Backbone interact. energy: 0.862 local terms energy: -193.619642 where: bonds (distance) C4'-P energy: -27.546 bonds (distance) P-C4' energy: -44.689 flat angles C4'-P-C4' energy: -44.385 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -55.417 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -691.749757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.749757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.492887 (E_RNA) where: Base-Base interactions energy: -493.172 where: short stacking energy: -198.287 Base-Backbone interact. energy: -0.855 local terms energy: -198.465926 where: bonds (distance) C4'-P energy: -33.684 bonds (distance) P-C4' energy: -45.758 flat angles C4'-P-C4' energy: -37.571 flat angles P-C4'-P energy: -33.707 tors. eta vs tors. theta energy: -47.746 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -894.760074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.760074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.715130 (E_RNA) where: Base-Base interactions energy: -650.018 where: short stacking energy: -250.191 Base-Backbone interact. energy: -0.810 local terms energy: -244.887222 where: bonds (distance) C4'-P energy: -52.862 bonds (distance) P-C4' energy: -44.092 flat angles C4'-P-C4' energy: -55.033 flat angles P-C4'-P energy: -34.267 tors. eta vs tors. theta energy: -58.633 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -864.623440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.623440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.378058 (E_RNA) where: Base-Base interactions energy: -609.102 where: short stacking energy: -258.416 Base-Backbone interact. energy: -0.486 local terms energy: -255.790032 where: bonds (distance) C4'-P energy: -42.424 bonds (distance) P-C4' energy: -48.731 flat angles C4'-P-C4' energy: -56.885 flat angles P-C4'-P energy: -43.570 tors. eta vs tors. theta energy: -64.180 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -863.673496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.673496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.015588 (E_RNA) where: Base-Base interactions energy: -612.020 where: short stacking energy: -253.038 Base-Backbone interact. energy: -0.481 local terms energy: -251.514848 where: bonds (distance) C4'-P energy: -38.318 bonds (distance) P-C4' energy: -44.877 flat angles C4'-P-C4' energy: -56.214 flat angles P-C4'-P energy: -41.357 tors. eta vs tors. theta energy: -70.749 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -839.558857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.558857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.207918 (E_RNA) where: Base-Base interactions energy: -601.526 where: short stacking energy: -243.480 Base-Backbone interact. energy: -0.501 local terms energy: -238.180929 where: bonds (distance) C4'-P energy: -37.920 bonds (distance) P-C4' energy: -50.162 flat angles C4'-P-C4' energy: -51.347 flat angles P-C4'-P energy: -31.353 tors. eta vs tors. theta energy: -67.399 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -776.290618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.290618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.485911 (E_RNA) where: Base-Base interactions energy: -556.425 where: short stacking energy: -213.263 Base-Backbone interact. energy: -0.495 local terms energy: -219.565420 where: bonds (distance) C4'-P energy: -39.598 bonds (distance) P-C4' energy: -55.232 flat angles C4'-P-C4' energy: -46.604 flat angles P-C4'-P energy: -28.154 tors. eta vs tors. theta energy: -49.979 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -760.193940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.193940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.779092 (E_RNA) where: Base-Base interactions energy: -555.187 where: short stacking energy: -230.042 Base-Backbone interact. energy: 0.194 local terms energy: -205.786037 where: bonds (distance) C4'-P energy: -45.116 bonds (distance) P-C4' energy: -31.020 flat angles C4'-P-C4' energy: -42.144 flat angles P-C4'-P energy: -35.152 tors. eta vs tors. theta energy: -52.355 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -752.256576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.256576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.114593 (E_RNA) where: Base-Base interactions energy: -553.883 where: short stacking energy: -218.609 Base-Backbone interact. energy: 4.297 local terms energy: -203.528551 where: bonds (distance) C4'-P energy: -32.711 bonds (distance) P-C4' energy: -47.460 flat angles C4'-P-C4' energy: -42.740 flat angles P-C4'-P energy: -28.811 tors. eta vs tors. theta energy: -51.805 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -733.301049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.301049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.141297 (E_RNA) where: Base-Base interactions energy: -521.175 where: short stacking energy: -209.739 Base-Backbone interact. energy: -1.308 local terms energy: -211.659058 where: bonds (distance) C4'-P energy: -40.298 bonds (distance) P-C4' energy: -34.312 flat angles C4'-P-C4' energy: -46.680 flat angles P-C4'-P energy: -33.715 tors. eta vs tors. theta energy: -56.654 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -699.912728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.912728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.606134 (E_RNA) where: Base-Base interactions energy: -494.104 where: short stacking energy: -200.873 Base-Backbone interact. energy: -0.451 local terms energy: -209.051521 where: bonds (distance) C4'-P energy: -36.308 bonds (distance) P-C4' energy: -49.676 flat angles C4'-P-C4' energy: -43.478 flat angles P-C4'-P energy: -25.532 tors. eta vs tors. theta energy: -54.057 Dist. restrs. and SS energy: 3.693 (S_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: 299 Temperature: 1.350000 Total energy: -675.269790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.269790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.664846 (E_RNA) where: Base-Base interactions energy: -480.276 where: short stacking energy: -190.092 Base-Backbone interact. energy: -0.546 local terms energy: -194.842772 where: bonds (distance) C4'-P energy: -31.601 bonds (distance) P-C4' energy: -39.826 flat angles C4'-P-C4' energy: -41.176 flat angles P-C4'-P energy: -30.539 tors. eta vs tors. theta energy: -51.700 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -895.839150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.839150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.036017 (E_RNA) where: Base-Base interactions energy: -634.294 where: short stacking energy: -261.568 Base-Backbone interact. energy: -0.709 local terms energy: -261.033288 where: bonds (distance) C4'-P energy: -39.755 bonds (distance) P-C4' energy: -48.294 flat angles C4'-P-C4' energy: -57.388 flat angles P-C4'-P energy: -43.538 tors. eta vs tors. theta energy: -72.057 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -868.159248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.159248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.452962 (E_RNA) where: Base-Base interactions energy: -626.536 where: short stacking energy: -252.659 Base-Backbone interact. energy: -0.913 local terms energy: -241.003281 where: bonds (distance) C4'-P energy: -40.553 bonds (distance) P-C4' energy: -41.690 flat angles C4'-P-C4' energy: -54.925 flat angles P-C4'-P energy: -38.062 tors. eta vs tors. theta energy: -65.773 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -865.542041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.542041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.627972 (E_RNA) where: Base-Base interactions energy: -618.242 where: short stacking energy: -262.358 Base-Backbone interact. energy: -0.080 local terms energy: -247.305799 where: bonds (distance) C4'-P energy: -45.291 bonds (distance) P-C4' energy: -45.914 flat angles C4'-P-C4' energy: -49.189 flat angles P-C4'-P energy: -37.626 tors. eta vs tors. theta energy: -69.286 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -850.070765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.070765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.434049 (E_RNA) where: Base-Base interactions energy: -607.885 where: short stacking energy: -249.369 Base-Backbone interact. energy: -1.949 local terms energy: -241.600383 where: bonds (distance) C4'-P energy: -45.834 bonds (distance) P-C4' energy: -44.193 flat angles C4'-P-C4' energy: -52.110 flat angles P-C4'-P energy: -37.196 tors. eta vs tors. theta energy: -62.267 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -789.370737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.370737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.559383 (E_RNA) where: Base-Base interactions energy: -574.720 where: short stacking energy: -235.489 Base-Backbone interact. energy: 0.499 local terms energy: -216.338624 where: bonds (distance) C4'-P energy: -37.863 bonds (distance) P-C4' energy: -44.863 flat angles C4'-P-C4' energy: -50.299 flat angles P-C4'-P energy: -26.647 tors. eta vs tors. theta energy: -56.666 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -748.620307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.620307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.114425 (E_RNA) where: Base-Base interactions energy: -539.209 where: short stacking energy: -205.121 Base-Backbone interact. energy: -1.375 local terms energy: -208.531292 where: bonds (distance) C4'-P energy: -35.938 bonds (distance) P-C4' energy: -44.515 flat angles C4'-P-C4' energy: -48.934 flat angles P-C4'-P energy: -36.010 tors. eta vs tors. theta energy: -43.134 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -726.300676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.300676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.389688 (E_RNA) where: Base-Base interactions energy: -512.329 where: short stacking energy: -208.490 Base-Backbone interact. energy: -1.543 local terms energy: -214.517434 where: bonds (distance) C4'-P energy: -39.203 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -48.910 flat angles P-C4'-P energy: -25.644 tors. eta vs tors. theta energy: -52.582 Dist. restrs. and SS energy: 2.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -709.488162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.488162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.632182 (E_RNA) where: Base-Base interactions energy: -499.214 where: short stacking energy: -213.891 Base-Backbone interact. energy: 2.545 local terms energy: -212.963566 where: bonds (distance) C4'-P energy: -44.126 bonds (distance) P-C4' energy: -46.528 flat angles C4'-P-C4' energy: -48.250 flat angles P-C4'-P energy: -19.770 tors. eta vs tors. theta energy: -54.289 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -712.313446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.313446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.051152 (E_RNA) where: Base-Base interactions energy: -502.759 where: short stacking energy: -201.052 Base-Backbone interact. energy: 0.724 local terms energy: -211.015822 where: bonds (distance) C4'-P energy: -38.090 bonds (distance) P-C4' energy: -47.582 flat angles C4'-P-C4' energy: -39.043 flat angles P-C4'-P energy: -31.202 tors. eta vs tors. theta energy: -55.100 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -682.351885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.351885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.358775 (E_RNA) where: Base-Base interactions energy: -488.872 where: short stacking energy: -205.149 Base-Backbone interact. energy: 0.550 local terms energy: -195.036154 where: bonds (distance) C4'-P energy: -40.764 bonds (distance) P-C4' energy: -36.586 flat angles C4'-P-C4' energy: -40.997 flat angles P-C4'-P energy: -26.868 tors. eta vs tors. theta energy: -49.821 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -870.165805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.165805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.193914 (E_RNA) where: Base-Base interactions energy: -610.458 where: short stacking energy: -244.395 Base-Backbone interact. energy: -0.436 local terms energy: -260.299664 where: bonds (distance) C4'-P energy: -44.885 bonds (distance) P-C4' energy: -54.016 flat angles C4'-P-C4' energy: -60.570 flat angles P-C4'-P energy: -38.240 tors. eta vs tors. theta energy: -62.589 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -865.289928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.289928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.004330 (E_RNA) where: Base-Base interactions energy: -604.017 where: short stacking energy: -254.097 Base-Backbone interact. energy: -1.213 local terms energy: -260.775003 where: bonds (distance) C4'-P energy: -51.045 bonds (distance) P-C4' energy: -53.754 flat angles C4'-P-C4' energy: -51.726 flat angles P-C4'-P energy: -41.366 tors. eta vs tors. theta energy: -62.885 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -862.270333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.270333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.435417 (E_RNA) where: Base-Base interactions energy: -622.842 where: short stacking energy: -242.169 Base-Backbone interact. energy: 1.756 local terms energy: -242.349285 where: bonds (distance) C4'-P energy: -46.294 bonds (distance) P-C4' energy: -45.496 flat angles C4'-P-C4' energy: -53.296 flat angles P-C4'-P energy: -35.793 tors. eta vs tors. theta energy: -61.472 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -826.920421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.920421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.644072 (E_RNA) where: Base-Base interactions energy: -584.886 where: short stacking energy: -246.695 Base-Backbone interact. energy: -1.824 local terms energy: -241.934746 where: bonds (distance) C4'-P energy: -38.083 bonds (distance) P-C4' energy: -52.012 flat angles C4'-P-C4' energy: -50.955 flat angles P-C4'-P energy: -37.265 tors. eta vs tors. theta energy: -63.620 Dist. restrs. and SS energy: 1.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -815.002151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.002151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.303667 (E_RNA) where: Base-Base interactions energy: -572.474 where: short stacking energy: -231.746 Base-Backbone interact. energy: -1.964 local terms energy: -240.865122 where: bonds (distance) C4'-P energy: -47.540 bonds (distance) P-C4' energy: -45.877 flat angles C4'-P-C4' energy: -53.560 flat angles P-C4'-P energy: -38.054 tors. eta vs tors. theta energy: -55.835 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -777.221815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.221815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.573237 (E_RNA) where: Base-Base interactions energy: -556.270 where: short stacking energy: -228.498 Base-Backbone interact. energy: -1.885 local terms energy: -219.417381 where: bonds (distance) C4'-P energy: -48.462 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -53.606 flat angles P-C4'-P energy: -32.280 tors. eta vs tors. theta energy: -58.642 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -743.482569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.482569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.893522 (E_RNA) where: Base-Base interactions energy: -512.794 where: short stacking energy: -217.975 Base-Backbone interact. energy: -1.299 local terms energy: -229.800706 where: bonds (distance) C4'-P energy: -45.381 bonds (distance) P-C4' energy: -40.566 flat angles C4'-P-C4' energy: -52.715 flat angles P-C4'-P energy: -37.341 tors. eta vs tors. theta energy: -53.798 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -723.932239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.932239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.382832 (E_RNA) where: Base-Base interactions energy: -507.548 where: short stacking energy: -205.712 Base-Backbone interact. energy: -1.461 local terms energy: -215.374027 where: bonds (distance) C4'-P energy: -42.606 bonds (distance) P-C4' energy: -47.054 flat angles C4'-P-C4' energy: -43.684 flat angles P-C4'-P energy: -24.759 tors. eta vs tors. theta energy: -57.271 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -687.073892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.073892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.980586 (E_RNA) where: Base-Base interactions energy: -492.789 where: short stacking energy: -205.922 Base-Backbone interact. energy: -0.950 local terms energy: -194.242448 where: bonds (distance) C4'-P energy: -31.542 bonds (distance) P-C4' energy: -36.597 flat angles C4'-P-C4' energy: -44.662 flat angles P-C4'-P energy: -33.481 tors. eta vs tors. theta energy: -47.959 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -705.164898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.164898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.571793 (E_RNA) where: Base-Base interactions energy: -487.592 where: short stacking energy: -188.797 Base-Backbone interact. energy: -1.242 local terms energy: -217.737270 where: bonds (distance) C4'-P energy: -35.520 bonds (distance) P-C4' energy: -53.673 flat angles C4'-P-C4' energy: -38.776 flat angles P-C4'-P energy: -38.694 tors. eta vs tors. theta energy: -51.075 Dist. restrs. and SS energy: 1.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -865.784802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.784802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.953838 (E_RNA) where: Base-Base interactions energy: -612.313 where: short stacking energy: -238.288 Base-Backbone interact. energy: -1.174 local terms energy: -253.467175 where: bonds (distance) C4'-P energy: -45.318 bonds (distance) P-C4' energy: -49.458 flat angles C4'-P-C4' energy: -52.020 flat angles P-C4'-P energy: -42.535 tors. eta vs tors. theta energy: -64.136 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -861.954726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.954726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.786953 (E_RNA) where: Base-Base interactions energy: -615.936 where: short stacking energy: -262.184 Base-Backbone interact. energy: -0.732 local terms energy: -246.118836 where: bonds (distance) C4'-P energy: -47.251 bonds (distance) P-C4' energy: -40.652 flat angles C4'-P-C4' energy: -53.396 flat angles P-C4'-P energy: -36.893 tors. eta vs tors. theta energy: -67.927 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -868.716762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.716762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.151870 (E_RNA) where: Base-Base interactions energy: -610.988 where: short stacking energy: -264.353 Base-Backbone interact. energy: -1.203 local terms energy: -256.960512 where: bonds (distance) C4'-P energy: -53.222 bonds (distance) P-C4' energy: -45.099 flat angles C4'-P-C4' energy: -60.276 flat angles P-C4'-P energy: -32.774 tors. eta vs tors. theta energy: -65.590 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -831.281408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.281408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.547932 (E_RNA) where: Base-Base interactions energy: -605.005 where: short stacking energy: -250.953 Base-Backbone interact. energy: 0.091 local terms energy: -226.634107 where: bonds (distance) C4'-P energy: -43.732 bonds (distance) P-C4' energy: -29.783 flat angles C4'-P-C4' energy: -51.768 flat angles P-C4'-P energy: -40.756 tors. eta vs tors. theta energy: -60.595 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -790.110998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.110998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.713520 (E_RNA) where: Base-Base interactions energy: -566.599 where: short stacking energy: -229.622 Base-Backbone interact. energy: -1.914 local terms energy: -222.201123 where: bonds (distance) C4'-P energy: -42.550 bonds (distance) P-C4' energy: -34.348 flat angles C4'-P-C4' energy: -56.275 flat angles P-C4'-P energy: -31.252 tors. eta vs tors. theta energy: -57.775 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -788.211161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.211161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.993329 (E_RNA) where: Base-Base interactions energy: -563.977 where: short stacking energy: -237.197 Base-Backbone interact. energy: -1.253 local terms energy: -223.763277 where: bonds (distance) C4'-P energy: -34.024 bonds (distance) P-C4' energy: -42.677 flat angles C4'-P-C4' energy: -49.147 flat angles P-C4'-P energy: -31.417 tors. eta vs tors. theta energy: -66.499 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -750.108056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.108056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.617038 (E_RNA) where: Base-Base interactions energy: -527.405 where: short stacking energy: -203.323 Base-Backbone interact. energy: 1.525 local terms energy: -225.736338 where: bonds (distance) C4'-P energy: -42.570 bonds (distance) P-C4' energy: -50.504 flat angles C4'-P-C4' energy: -48.094 flat angles P-C4'-P energy: -35.102 tors. eta vs tors. theta energy: -49.467 Dist. restrs. and SS energy: 1.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -706.670048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.670048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.303233 (E_RNA) where: Base-Base interactions energy: -493.924 where: short stacking energy: -202.087 Base-Backbone interact. energy: -0.289 local terms energy: -213.089931 where: bonds (distance) C4'-P energy: -44.876 bonds (distance) P-C4' energy: -49.574 flat angles C4'-P-C4' energy: -44.918 flat angles P-C4'-P energy: -27.443 tors. eta vs tors. theta energy: -46.279 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -692.940180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.940180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.201842 (E_RNA) where: Base-Base interactions energy: -486.694 where: short stacking energy: -199.477 Base-Backbone interact. energy: -0.697 local terms energy: -206.810604 where: bonds (distance) C4'-P energy: -35.923 bonds (distance) P-C4' energy: -41.702 flat angles C4'-P-C4' energy: -50.438 flat angles P-C4'-P energy: -28.906 tors. eta vs tors. theta energy: -49.841 Dist. restrs. and SS energy: 1.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -657.087481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.087481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.489638 (E_RNA) where: Base-Base interactions energy: -450.946 where: short stacking energy: -177.352 Base-Backbone interact. energy: -0.933 local terms energy: -205.610807 where: bonds (distance) C4'-P energy: -47.003 bonds (distance) P-C4' energy: -47.010 flat angles C4'-P-C4' energy: -44.813 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -46.930 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -883.503019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.503019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.837510 (E_RNA) where: Base-Base interactions energy: -623.354 where: short stacking energy: -270.239 Base-Backbone interact. energy: -0.759 local terms energy: -260.724466 where: bonds (distance) C4'-P energy: -48.346 bonds (distance) P-C4' energy: -53.274 flat angles C4'-P-C4' energy: -49.192 flat angles P-C4'-P energy: -38.764 tors. eta vs tors. theta energy: -71.149 Dist. restrs. and SS energy: 1.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -870.936465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.936465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.468074 (E_RNA) where: Base-Base interactions energy: -622.424 where: short stacking energy: -262.449 Base-Backbone interact. energy: -2.153 local terms energy: -246.890781 where: bonds (distance) C4'-P energy: -47.513 bonds (distance) P-C4' energy: -44.869 flat angles C4'-P-C4' energy: -54.310 flat angles P-C4'-P energy: -31.935 tors. eta vs tors. theta energy: -68.265 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -857.219106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.219106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.090877 (E_RNA) where: Base-Base interactions energy: -602.721 where: short stacking energy: -245.303 Base-Backbone interact. energy: -0.802 local terms energy: -257.568259 where: bonds (distance) C4'-P energy: -51.959 bonds (distance) P-C4' energy: -51.319 flat angles C4'-P-C4' energy: -54.619 flat angles P-C4'-P energy: -38.246 tors. eta vs tors. theta energy: -61.425 Dist. restrs. and SS energy: 3.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -833.999416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.999416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.520434 (E_RNA) where: Base-Base interactions energy: -591.550 where: short stacking energy: -235.118 Base-Backbone interact. energy: 1.576 local terms energy: -244.546341 where: bonds (distance) C4'-P energy: -49.297 bonds (distance) P-C4' energy: -47.689 flat angles C4'-P-C4' energy: -50.099 flat angles P-C4'-P energy: -35.011 tors. eta vs tors. theta energy: -62.451 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -791.715503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.715503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.948598 (E_RNA) where: Base-Base interactions energy: -582.658 where: short stacking energy: -221.856 Base-Backbone interact. energy: 9.334 local terms energy: -218.624458 where: bonds (distance) C4'-P energy: -41.172 bonds (distance) P-C4' energy: -49.717 flat angles C4'-P-C4' energy: -49.723 flat angles P-C4'-P energy: -35.775 tors. eta vs tors. theta energy: -42.236 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -755.702159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.702159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.749790 (E_RNA) where: Base-Base interactions energy: -531.844 where: short stacking energy: -215.194 Base-Backbone interact. energy: -0.690 local terms energy: -224.216126 where: bonds (distance) C4'-P energy: -44.168 bonds (distance) P-C4' energy: -47.554 flat angles C4'-P-C4' energy: -39.973 flat angles P-C4'-P energy: -39.890 tors. eta vs tors. theta energy: -52.630 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -776.629752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.629752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.241694 (E_RNA) where: Base-Base interactions energy: -565.993 where: short stacking energy: -235.817 Base-Backbone interact. energy: -0.697 local terms energy: -211.551869 where: bonds (distance) C4'-P energy: -31.334 bonds (distance) P-C4' energy: -39.623 flat angles C4'-P-C4' energy: -55.043 flat angles P-C4'-P energy: -25.911 tors. eta vs tors. theta energy: -59.642 Dist. restrs. and SS energy: 1.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -745.593443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.593443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.332699 (E_RNA) where: Base-Base interactions energy: -526.054 where: short stacking energy: -204.748 Base-Backbone interact. energy: -2.319 local terms energy: -217.959806 where: bonds (distance) C4'-P energy: -37.951 bonds (distance) P-C4' energy: -37.846 flat angles C4'-P-C4' energy: -53.692 flat angles P-C4'-P energy: -39.020 tors. eta vs tors. theta energy: -49.450 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -717.118179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.118179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.466370 (E_RNA) where: Base-Base interactions energy: -500.349 where: short stacking energy: -208.691 Base-Backbone interact. energy: -0.372 local terms energy: -216.746090 where: bonds (distance) C4'-P energy: -47.711 bonds (distance) P-C4' energy: -41.263 flat angles C4'-P-C4' energy: -45.033 flat angles P-C4'-P energy: -33.295 tors. eta vs tors. theta energy: -49.444 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -647.046862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.046862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.616431 (E_RNA) where: Base-Base interactions energy: -464.514 where: short stacking energy: -193.430 Base-Backbone interact. energy: -0.035 local terms energy: -185.067592 where: bonds (distance) C4'-P energy: -43.347 bonds (distance) P-C4' energy: -24.598 flat angles C4'-P-C4' energy: -53.151 flat angles P-C4'-P energy: -29.188 tors. eta vs tors. theta energy: -34.783 Dist. restrs. and SS energy: 2.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -889.193660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.193660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.192419 (E_RNA) where: Base-Base interactions energy: -624.041 where: short stacking energy: -271.009 Base-Backbone interact. energy: -1.414 local terms energy: -264.736968 where: bonds (distance) C4'-P energy: -45.289 bonds (distance) P-C4' energy: -51.321 flat angles C4'-P-C4' energy: -57.402 flat angles P-C4'-P energy: -37.948 tors. eta vs tors. theta energy: -72.778 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -857.485624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.485624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.396478 (E_RNA) where: Base-Base interactions energy: -601.378 where: short stacking energy: -246.758 Base-Backbone interact. energy: -1.031 local terms energy: -255.987516 where: bonds (distance) C4'-P energy: -48.942 bonds (distance) P-C4' energy: -45.147 flat angles C4'-P-C4' energy: -54.063 flat angles P-C4'-P energy: -44.137 tors. eta vs tors. theta energy: -63.698 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -865.242238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.242238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.977061 (E_RNA) where: Base-Base interactions energy: -619.291 where: short stacking energy: -239.307 Base-Backbone interact. energy: -1.147 local terms energy: -245.539099 where: bonds (distance) C4'-P energy: -41.305 bonds (distance) P-C4' energy: -49.921 flat angles C4'-P-C4' energy: -52.505 flat angles P-C4'-P energy: -35.474 tors. eta vs tors. theta energy: -66.334 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -831.436504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.436504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.708456 (E_RNA) where: Base-Base interactions energy: -594.656 where: short stacking energy: -235.669 Base-Backbone interact. energy: -1.290 local terms energy: -237.762236 where: bonds (distance) C4'-P energy: -46.165 bonds (distance) P-C4' energy: -42.353 flat angles C4'-P-C4' energy: -53.861 flat angles P-C4'-P energy: -37.506 tors. eta vs tors. theta energy: -57.878 Dist. restrs. and SS energy: 2.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -785.088490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.088490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.833629 (E_RNA) where: Base-Base interactions energy: -558.662 where: short stacking energy: -234.991 Base-Backbone interact. energy: 0.968 local terms energy: -228.139857 where: bonds (distance) C4'-P energy: -42.799 bonds (distance) P-C4' energy: -44.344 flat angles C4'-P-C4' energy: -54.115 flat angles P-C4'-P energy: -32.184 tors. eta vs tors. theta energy: -54.699 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -764.667117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.667117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.719614 (E_RNA) where: Base-Base interactions energy: -554.879 where: short stacking energy: -226.491 Base-Backbone interact. energy: -0.142 local terms energy: -210.697639 where: bonds (distance) C4'-P energy: -38.683 bonds (distance) P-C4' energy: -39.877 flat angles C4'-P-C4' energy: -44.318 flat angles P-C4'-P energy: -30.004 tors. eta vs tors. theta energy: -57.814 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -740.699274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.699274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.244696 (E_RNA) where: Base-Base interactions energy: -523.498 where: short stacking energy: -196.361 Base-Backbone interact. energy: -1.816 local terms energy: -217.931454 where: bonds (distance) C4'-P energy: -44.325 bonds (distance) P-C4' energy: -44.390 flat angles C4'-P-C4' energy: -52.379 flat angles P-C4'-P energy: -30.203 tors. eta vs tors. theta energy: -46.635 Dist. restrs. and SS energy: 2.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -744.832914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.832914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.975811 (E_RNA) where: Base-Base interactions energy: -541.851 where: short stacking energy: -213.889 Base-Backbone interact. energy: -1.133 local terms energy: -202.992559 where: bonds (distance) C4'-P energy: -51.761 bonds (distance) P-C4' energy: -32.035 flat angles C4'-P-C4' energy: -41.639 flat angles P-C4'-P energy: -25.585 tors. eta vs tors. theta energy: -51.972 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -708.373222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.373222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.804029 (E_RNA) where: Base-Base interactions energy: -510.788 where: short stacking energy: -200.855 Base-Backbone interact. energy: -0.734 local terms energy: -198.282667 where: bonds (distance) C4'-P energy: -35.538 bonds (distance) P-C4' energy: -37.126 flat angles C4'-P-C4' energy: -41.621 flat angles P-C4'-P energy: -28.336 tors. eta vs tors. theta energy: -55.662 Dist. restrs. and SS energy: 1.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -671.280499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.280499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.748257 (E_RNA) where: Base-Base interactions energy: -496.239 where: short stacking energy: -184.184 Base-Backbone interact. energy: 4.118 local terms energy: -179.627613 where: bonds (distance) C4'-P energy: -41.645 bonds (distance) P-C4' energy: -30.161 flat angles C4'-P-C4' energy: -42.619 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -41.635 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -890.787867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.787867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.751800 (E_RNA) where: Base-Base interactions energy: -627.369 where: short stacking energy: -277.779 Base-Backbone interact. energy: -1.424 local terms energy: -262.958585 where: bonds (distance) C4'-P energy: -48.167 bonds (distance) P-C4' energy: -48.158 flat angles C4'-P-C4' energy: -58.290 flat angles P-C4'-P energy: -35.423 tors. eta vs tors. theta energy: -72.920 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -870.967277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.967277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.762517 (E_RNA) where: Base-Base interactions energy: -612.566 where: short stacking energy: -257.862 Base-Backbone interact. energy: -1.904 local terms energy: -257.293238 where: bonds (distance) C4'-P energy: -46.851 bonds (distance) P-C4' energy: -49.175 flat angles C4'-P-C4' energy: -58.270 flat angles P-C4'-P energy: -35.256 tors. eta vs tors. theta energy: -67.742 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -857.975584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.975584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.524950 (E_RNA) where: Base-Base interactions energy: -615.982 where: short stacking energy: -251.700 Base-Backbone interact. energy: -3.338 local terms energy: -239.205053 where: bonds (distance) C4'-P energy: -46.722 bonds (distance) P-C4' energy: -47.449 flat angles C4'-P-C4' energy: -51.410 flat angles P-C4'-P energy: -31.820 tors. eta vs tors. theta energy: -61.804 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -830.914987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.914987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.595643 (E_RNA) where: Base-Base interactions energy: -594.156 where: short stacking energy: -243.569 Base-Backbone interact. energy: 0.050 local terms energy: -237.489795 where: bonds (distance) C4'-P energy: -38.080 bonds (distance) P-C4' energy: -49.799 flat angles C4'-P-C4' energy: -48.331 flat angles P-C4'-P energy: -38.962 tors. eta vs tors. theta energy: -62.317 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -809.766233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.766233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.638233 (E_RNA) where: Base-Base interactions energy: -578.633 where: short stacking energy: -231.939 Base-Backbone interact. energy: 1.531 local terms energy: -233.536146 where: bonds (distance) C4'-P energy: -40.427 bonds (distance) P-C4' energy: -55.226 flat angles C4'-P-C4' energy: -43.453 flat angles P-C4'-P energy: -34.216 tors. eta vs tors. theta energy: -60.215 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -761.034821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.034821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.474944 (E_RNA) where: Base-Base interactions energy: -542.705 where: short stacking energy: -216.290 Base-Backbone interact. energy: -1.881 local terms energy: -216.888717 where: bonds (distance) C4'-P energy: -45.554 bonds (distance) P-C4' energy: -46.048 flat angles C4'-P-C4' energy: -40.361 flat angles P-C4'-P energy: -27.901 tors. eta vs tors. theta energy: -57.024 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -756.982797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.982797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.004744 (E_RNA) where: Base-Base interactions energy: -516.628 where: short stacking energy: -213.983 Base-Backbone interact. energy: -1.896 local terms energy: -239.480960 where: bonds (distance) C4'-P energy: -50.989 bonds (distance) P-C4' energy: -44.102 flat angles C4'-P-C4' energy: -50.092 flat angles P-C4'-P energy: -34.690 tors. eta vs tors. theta energy: -59.608 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -718.273703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.273703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.896826 (E_RNA) where: Base-Base interactions energy: -511.726 where: short stacking energy: -206.386 Base-Backbone interact. energy: -1.801 local terms energy: -205.370111 where: bonds (distance) C4'-P energy: -36.744 bonds (distance) P-C4' energy: -47.732 flat angles C4'-P-C4' energy: -44.668 flat angles P-C4'-P energy: -32.507 tors. eta vs tors. theta energy: -43.719 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -716.535935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.535935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.866228 (E_RNA) where: Base-Base interactions energy: -521.918 where: short stacking energy: -211.389 Base-Backbone interact. energy: -0.603 local terms energy: -194.345412 where: bonds (distance) C4'-P energy: -32.076 bonds (distance) P-C4' energy: -37.470 flat angles C4'-P-C4' energy: -41.524 flat angles P-C4'-P energy: -31.780 tors. eta vs tors. theta energy: -51.496 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -686.517150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.517150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.998874 (E_RNA) where: Base-Base interactions energy: -491.317 where: short stacking energy: -205.084 Base-Backbone interact. energy: 2.364 local terms energy: -199.045742 where: bonds (distance) C4'-P energy: -44.694 bonds (distance) P-C4' energy: -38.115 flat angles C4'-P-C4' energy: -41.255 flat angles P-C4'-P energy: -28.043 tors. eta vs tors. theta energy: -46.940 Dist. restrs. and SS energy: 1.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -900.782006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.782006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.505244 (E_RNA) where: Base-Base interactions energy: -638.868 where: short stacking energy: -277.337 Base-Backbone interact. energy: 0.488 local terms energy: -264.125993 where: bonds (distance) C4'-P energy: -47.251 bonds (distance) P-C4' energy: -54.506 flat angles C4'-P-C4' energy: -53.070 flat angles P-C4'-P energy: -34.606 tors. eta vs tors. theta energy: -74.693 Dist. restrs. and SS energy: 1.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -876.152870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.152870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.072330 (E_RNA) where: Base-Base interactions energy: -601.947 where: short stacking energy: -252.801 Base-Backbone interact. energy: -0.901 local terms energy: -274.223940 where: bonds (distance) C4'-P energy: -57.012 bonds (distance) P-C4' energy: -52.775 flat angles C4'-P-C4' energy: -51.298 flat angles P-C4'-P energy: -41.428 tors. eta vs tors. theta energy: -71.710 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -882.355741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.355741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.818531 (E_RNA) where: Base-Base interactions energy: -630.945 where: short stacking energy: -260.110 Base-Backbone interact. energy: -2.447 local terms energy: -249.426383 where: bonds (distance) C4'-P energy: -43.154 bonds (distance) P-C4' energy: -49.248 flat angles C4'-P-C4' energy: -54.063 flat angles P-C4'-P energy: -36.810 tors. eta vs tors. theta energy: -66.150 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -829.220330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.220330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.654633 (E_RNA) where: Base-Base interactions energy: -587.179 where: short stacking energy: -245.885 Base-Backbone interact. energy: -0.182 local terms energy: -242.293548 where: bonds (distance) C4'-P energy: -43.831 bonds (distance) P-C4' energy: -49.698 flat angles C4'-P-C4' energy: -53.535 flat angles P-C4'-P energy: -35.586 tors. eta vs tors. theta energy: -59.644 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -787.393402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.393402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.723390 (E_RNA) where: Base-Base interactions energy: -549.095 where: short stacking energy: -239.450 Base-Backbone interact. energy: 0.258 local terms energy: -238.886845 where: bonds (distance) C4'-P energy: -46.863 bonds (distance) P-C4' energy: -44.617 flat angles C4'-P-C4' energy: -54.149 flat angles P-C4'-P energy: -34.422 tors. eta vs tors. theta energy: -58.835 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -785.062622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.062622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.267016 (E_RNA) where: Base-Base interactions energy: -561.012 where: short stacking energy: -222.352 Base-Backbone interact. energy: 2.783 local terms energy: -227.038103 where: bonds (distance) C4'-P energy: -43.124 bonds (distance) P-C4' energy: -43.870 flat angles C4'-P-C4' energy: -48.155 flat angles P-C4'-P energy: -33.970 tors. eta vs tors. theta energy: -57.920 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -746.311270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.311270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.774697 (E_RNA) where: Base-Base interactions energy: -546.498 where: short stacking energy: -225.046 Base-Backbone interact. energy: 0.420 local terms energy: -200.697559 where: bonds (distance) C4'-P energy: -39.828 bonds (distance) P-C4' energy: -33.380 flat angles C4'-P-C4' energy: -48.188 flat angles P-C4'-P energy: -28.102 tors. eta vs tors. theta energy: -51.200 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -725.665939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.665939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.220059 (E_RNA) where: Base-Base interactions energy: -522.807 where: short stacking energy: -207.742 Base-Backbone interact. energy: -2.284 local terms energy: -201.129319 where: bonds (distance) C4'-P energy: -42.257 bonds (distance) P-C4' energy: -37.300 flat angles C4'-P-C4' energy: -47.557 flat angles P-C4'-P energy: -18.525 tors. eta vs tors. theta energy: -55.490 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -687.309493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.309493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.962617 (E_RNA) where: Base-Base interactions energy: -495.781 where: short stacking energy: -208.874 Base-Backbone interact. energy: 0.028 local terms energy: -192.210331 where: bonds (distance) C4'-P energy: -36.176 bonds (distance) P-C4' energy: -39.091 flat angles C4'-P-C4' energy: -37.341 flat angles P-C4'-P energy: -29.857 tors. eta vs tors. theta energy: -49.747 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -687.979403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.979403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.408712 (E_RNA) where: Base-Base interactions energy: -491.368 where: short stacking energy: -197.456 Base-Backbone interact. energy: -1.986 local terms energy: -195.054984 where: bonds (distance) C4'-P energy: -34.996 bonds (distance) P-C4' energy: -42.213 flat angles C4'-P-C4' energy: -39.609 flat angles P-C4'-P energy: -33.597 tors. eta vs tors. theta energy: -44.640 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -893.578014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.578014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.373922 (E_RNA) where: Base-Base interactions energy: -635.464 where: short stacking energy: -263.770 Base-Backbone interact. energy: 1.883 local terms energy: -261.792900 where: bonds (distance) C4'-P energy: -47.506 bonds (distance) P-C4' energy: -46.806 flat angles C4'-P-C4' energy: -54.553 flat angles P-C4'-P energy: -42.819 tors. eta vs tors. theta energy: -70.109 Dist. restrs. and SS energy: 1.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -868.635816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.635816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.561358 (E_RNA) where: Base-Base interactions energy: -613.969 where: short stacking energy: -261.999 Base-Backbone interact. energy: 1.623 local terms energy: -257.215692 where: bonds (distance) C4'-P energy: -40.303 bonds (distance) P-C4' energy: -50.090 flat angles C4'-P-C4' energy: -53.914 flat angles P-C4'-P energy: -41.240 tors. eta vs tors. theta energy: -71.669 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -858.128870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.128870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.041618 (E_RNA) where: Base-Base interactions energy: -608.408 where: short stacking energy: -252.381 Base-Backbone interact. energy: -0.685 local terms energy: -249.948258 where: bonds (distance) C4'-P energy: -45.112 bonds (distance) P-C4' energy: -51.135 flat angles C4'-P-C4' energy: -50.250 flat angles P-C4'-P energy: -32.702 tors. eta vs tors. theta energy: -70.749 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -821.630277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.630277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.248742 (E_RNA) where: Base-Base interactions energy: -592.650 where: short stacking energy: -251.870 Base-Backbone interact. energy: -0.402 local terms energy: -231.197633 where: bonds (distance) C4'-P energy: -42.344 bonds (distance) P-C4' energy: -46.165 flat angles C4'-P-C4' energy: -46.722 flat angles P-C4'-P energy: -28.940 tors. eta vs tors. theta energy: -67.026 Dist. restrs. and SS energy: 2.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -795.304238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.304238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.821553 (E_RNA) where: Base-Base interactions energy: -563.452 where: short stacking energy: -232.270 Base-Backbone interact. energy: 0.063 local terms energy: -232.432413 where: bonds (distance) C4'-P energy: -42.525 bonds (distance) P-C4' energy: -48.832 flat angles C4'-P-C4' energy: -48.009 flat angles P-C4'-P energy: -38.624 tors. eta vs tors. theta energy: -54.443 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -767.346276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.346276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.349271 (E_RNA) where: Base-Base interactions energy: -537.321 where: short stacking energy: -225.233 Base-Backbone interact. energy: -0.943 local terms energy: -230.085223 where: bonds (distance) C4'-P energy: -42.455 bonds (distance) P-C4' energy: -48.113 flat angles C4'-P-C4' energy: -47.264 flat angles P-C4'-P energy: -33.500 tors. eta vs tors. theta energy: -58.754 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -761.061463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.061463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.635715 (E_RNA) where: Base-Base interactions energy: -527.288 where: short stacking energy: -222.110 Base-Backbone interact. energy: -2.087 local terms energy: -232.260623 where: bonds (distance) C4'-P energy: -54.874 bonds (distance) P-C4' energy: -49.685 flat angles C4'-P-C4' energy: -45.641 flat angles P-C4'-P energy: -28.964 tors. eta vs tors. theta energy: -53.096 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -714.359217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.359217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.714642 (E_RNA) where: Base-Base interactions energy: -512.964 where: short stacking energy: -195.373 Base-Backbone interact. energy: -0.079 local terms energy: -203.671825 where: bonds (distance) C4'-P energy: -36.477 bonds (distance) P-C4' energy: -44.799 flat angles C4'-P-C4' energy: -38.471 flat angles P-C4'-P energy: -29.663 tors. eta vs tors. theta energy: -54.262 Dist. restrs. and SS energy: 2.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -689.387533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.387533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.648232 (E_RNA) where: Base-Base interactions energy: -482.881 where: short stacking energy: -202.194 Base-Backbone interact. energy: -2.142 local terms energy: -204.625525 where: bonds (distance) C4'-P energy: -37.896 bonds (distance) P-C4' energy: -37.256 flat angles C4'-P-C4' energy: -47.750 flat angles P-C4'-P energy: -31.117 tors. eta vs tors. theta energy: -50.606 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -702.268591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.268591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.739932 (E_RNA) where: Base-Base interactions energy: -501.242 where: short stacking energy: -195.556 Base-Backbone interact. energy: 1.809 local terms energy: -203.306700 where: bonds (distance) C4'-P energy: -41.775 bonds (distance) P-C4' energy: -42.905 flat angles C4'-P-C4' energy: -45.926 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -48.952 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -882.460852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.460852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.266902 (E_RNA) where: Base-Base interactions energy: -619.321 where: short stacking energy: -266.313 Base-Backbone interact. energy: -0.377 local terms energy: -263.569607 where: bonds (distance) C4'-P energy: -50.043 bonds (distance) P-C4' energy: -45.832 flat angles C4'-P-C4' energy: -59.170 flat angles P-C4'-P energy: -38.371 tors. eta vs tors. theta energy: -70.155 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -881.293645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.293645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.199409 (E_RNA) where: Base-Base interactions energy: -615.711 where: short stacking energy: -258.859 Base-Backbone interact. energy: -1.022 local terms energy: -265.466111 where: bonds (distance) C4'-P energy: -43.315 bonds (distance) P-C4' energy: -56.244 flat angles C4'-P-C4' energy: -58.613 flat angles P-C4'-P energy: -34.321 tors. eta vs tors. theta energy: -72.973 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -846.493620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.493620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.649629 (E_RNA) where: Base-Base interactions energy: -608.063 where: short stacking energy: -254.050 Base-Backbone interact. energy: -1.117 local terms energy: -238.469434 where: bonds (distance) C4'-P energy: -36.492 bonds (distance) P-C4' energy: -47.445 flat angles C4'-P-C4' energy: -57.860 flat angles P-C4'-P energy: -30.210 tors. eta vs tors. theta energy: -66.462 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -828.242687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.242687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.358140 (E_RNA) where: Base-Base interactions energy: -585.371 where: short stacking energy: -246.237 Base-Backbone interact. energy: -2.186 local terms energy: -241.800660 where: bonds (distance) C4'-P energy: -50.360 bonds (distance) P-C4' energy: -42.258 flat angles C4'-P-C4' energy: -54.747 flat angles P-C4'-P energy: -26.202 tors. eta vs tors. theta energy: -68.233 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -821.247263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.247263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.143879 (E_RNA) where: Base-Base interactions energy: -582.680 where: short stacking energy: -241.659 Base-Backbone interact. energy: 0.470 local terms energy: -239.933406 where: bonds (distance) C4'-P energy: -37.029 bonds (distance) P-C4' energy: -49.291 flat angles C4'-P-C4' energy: -56.648 flat angles P-C4'-P energy: -39.410 tors. eta vs tors. theta energy: -57.556 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -787.792461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.792461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.108072 (E_RNA) where: Base-Base interactions energy: -563.062 where: short stacking energy: -224.866 Base-Backbone interact. energy: 0.487 local terms energy: -225.532573 where: bonds (distance) C4'-P energy: -43.936 bonds (distance) P-C4' energy: -40.751 flat angles C4'-P-C4' energy: -54.318 flat angles P-C4'-P energy: -31.760 tors. eta vs tors. theta energy: -54.768 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -744.520254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.520254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.914427 (E_RNA) where: Base-Base interactions energy: -530.589 where: short stacking energy: -203.918 Base-Backbone interact. energy: -0.605 local terms energy: -213.719875 where: bonds (distance) C4'-P energy: -38.944 bonds (distance) P-C4' energy: -44.975 flat angles C4'-P-C4' energy: -48.646 flat angles P-C4'-P energy: -35.038 tors. eta vs tors. theta energy: -46.117 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -754.430682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.430682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.834736 (E_RNA) where: Base-Base interactions energy: -522.288 where: short stacking energy: -223.303 Base-Backbone interact. energy: 0.020 local terms energy: -232.567496 where: bonds (distance) C4'-P energy: -44.978 bonds (distance) P-C4' energy: -42.911 flat angles C4'-P-C4' energy: -50.576 flat angles P-C4'-P energy: -30.207 tors. eta vs tors. theta energy: -63.895 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -706.761347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.761347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.850073 (E_RNA) where: Base-Base interactions energy: -518.836 where: short stacking energy: -196.231 Base-Backbone interact. energy: 2.000 local terms energy: -191.013765 where: bonds (distance) C4'-P energy: -33.910 bonds (distance) P-C4' energy: -41.582 flat angles C4'-P-C4' energy: -49.290 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -45.826 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -661.774599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.774599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.325998 (E_RNA) where: Base-Base interactions energy: -470.139 where: short stacking energy: -188.772 Base-Backbone interact. energy: -1.417 local terms energy: -190.770244 where: bonds (distance) C4'-P energy: -37.909 bonds (distance) P-C4' energy: -41.939 flat angles C4'-P-C4' energy: -44.143 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -42.398 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -893.446758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.446758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.898426 (E_RNA) where: Base-Base interactions energy: -629.080 where: short stacking energy: -256.723 Base-Backbone interact. energy: -1.478 local terms energy: -263.341068 where: bonds (distance) C4'-P energy: -48.627 bonds (distance) P-C4' energy: -49.929 flat angles C4'-P-C4' energy: -55.849 flat angles P-C4'-P energy: -39.797 tors. eta vs tors. theta energy: -69.140 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -852.803554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.803554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.015370 (E_RNA) where: Base-Base interactions energy: -601.826 where: short stacking energy: -239.443 Base-Backbone interact. energy: -1.107 local terms energy: -251.082301 where: bonds (distance) C4'-P energy: -49.340 bonds (distance) P-C4' energy: -49.996 flat angles C4'-P-C4' energy: -54.298 flat angles P-C4'-P energy: -33.153 tors. eta vs tors. theta energy: -64.294 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -844.784225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.784225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.965216 (E_RNA) where: Base-Base interactions energy: -600.036 where: short stacking energy: -236.925 Base-Backbone interact. energy: -0.934 local terms energy: -243.994737 where: bonds (distance) C4'-P energy: -53.623 bonds (distance) P-C4' energy: -49.216 flat angles C4'-P-C4' energy: -52.005 flat angles P-C4'-P energy: -31.645 tors. eta vs tors. theta energy: -57.505 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -822.640375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.640375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.066564 (E_RNA) where: Base-Base interactions energy: -596.357 where: short stacking energy: -249.272 Base-Backbone interact. energy: -0.454 local terms energy: -226.255796 where: bonds (distance) C4'-P energy: -32.175 bonds (distance) P-C4' energy: -46.018 flat angles C4'-P-C4' energy: -48.083 flat angles P-C4'-P energy: -35.767 tors. eta vs tors. theta energy: -64.212 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -808.814905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.814905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.579770 (E_RNA) where: Base-Base interactions energy: -573.138 where: short stacking energy: -234.517 Base-Backbone interact. energy: -1.981 local terms energy: -235.460525 where: bonds (distance) C4'-P energy: -38.945 bonds (distance) P-C4' energy: -47.801 flat angles C4'-P-C4' energy: -49.889 flat angles P-C4'-P energy: -36.755 tors. eta vs tors. theta energy: -62.071 Dist. restrs. and SS energy: 1.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -787.296982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.296982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.097727 (E_RNA) where: Base-Base interactions energy: -569.443 where: short stacking energy: -226.720 Base-Backbone interact. energy: -3.081 local terms energy: -215.574184 where: bonds (distance) C4'-P energy: -37.870 bonds (distance) P-C4' energy: -45.587 flat angles C4'-P-C4' energy: -51.937 flat angles P-C4'-P energy: -26.574 tors. eta vs tors. theta energy: -53.607 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -746.331419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.331419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.178636 (E_RNA) where: Base-Base interactions energy: -515.781 where: short stacking energy: -211.646 Base-Backbone interact. energy: -0.506 local terms energy: -230.892275 where: bonds (distance) C4'-P energy: -42.768 bonds (distance) P-C4' energy: -47.150 flat angles C4'-P-C4' energy: -50.195 flat angles P-C4'-P energy: -33.208 tors. eta vs tors. theta energy: -57.573 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -721.279542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.279542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.134951 (E_RNA) where: Base-Base interactions energy: -502.030 where: short stacking energy: -212.711 Base-Backbone interact. energy: -0.337 local terms energy: -219.768411 where: bonds (distance) C4'-P energy: -41.721 bonds (distance) P-C4' energy: -46.225 flat angles C4'-P-C4' energy: -48.077 flat angles P-C4'-P energy: -29.109 tors. eta vs tors. theta energy: -54.636 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -705.066417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.066417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.494695 (E_RNA) where: Base-Base interactions energy: -503.391 where: short stacking energy: -202.574 Base-Backbone interact. energy: -2.084 local terms energy: -202.019262 where: bonds (distance) C4'-P energy: -41.616 bonds (distance) P-C4' energy: -46.020 flat angles C4'-P-C4' energy: -41.540 flat angles P-C4'-P energy: -26.912 tors. eta vs tors. theta energy: -45.931 Dist. restrs. and SS energy: 2.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -665.624096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.624096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.127231 (E_RNA) where: Base-Base interactions energy: -478.993 where: short stacking energy: -188.061 Base-Backbone interact. energy: -1.475 local terms energy: -185.659828 where: bonds (distance) C4'-P energy: -32.007 bonds (distance) P-C4' energy: -38.303 flat angles C4'-P-C4' energy: -46.953 flat angles P-C4'-P energy: -28.584 tors. eta vs tors. theta energy: -39.813 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -898.610067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.610067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.856659 (E_RNA) where: Base-Base interactions energy: -639.266 where: short stacking energy: -261.086 Base-Backbone interact. energy: -2.510 local terms energy: -257.080329 where: bonds (distance) C4'-P energy: -40.966 bonds (distance) P-C4' energy: -51.888 flat angles C4'-P-C4' energy: -60.761 flat angles P-C4'-P energy: -32.532 tors. eta vs tors. theta energy: -70.934 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -861.613084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.613084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.820060 (E_RNA) where: Base-Base interactions energy: -601.951 where: short stacking energy: -246.527 Base-Backbone interact. energy: -2.451 local terms energy: -257.417764 where: bonds (distance) C4'-P energy: -46.740 bonds (distance) P-C4' energy: -46.057 flat angles C4'-P-C4' energy: -63.055 flat angles P-C4'-P energy: -35.024 tors. eta vs tors. theta energy: -66.542 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -848.782028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.782028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.767463 (E_RNA) where: Base-Base interactions energy: -610.904 where: short stacking energy: -271.081 Base-Backbone interact. energy: -0.924 local terms energy: -238.939971 where: bonds (distance) C4'-P energy: -43.347 bonds (distance) P-C4' energy: -52.160 flat angles C4'-P-C4' energy: -52.664 flat angles P-C4'-P energy: -24.825 tors. eta vs tors. theta energy: -65.944 Dist. restrs. and SS energy: 1.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -832.923730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.923730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.515368 (E_RNA) where: Base-Base interactions energy: -597.639 where: short stacking energy: -260.271 Base-Backbone interact. energy: -0.568 local terms energy: -236.309015 where: bonds (distance) C4'-P energy: -38.726 bonds (distance) P-C4' energy: -38.417 flat angles C4'-P-C4' energy: -53.882 flat angles P-C4'-P energy: -38.066 tors. eta vs tors. theta energy: -67.219 Dist. restrs. and SS energy: 1.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -807.140082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.140082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.778306 (E_RNA) where: Base-Base interactions energy: -588.931 where: short stacking energy: -248.635 Base-Backbone interact. energy: -1.238 local terms energy: -217.609823 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -46.769 flat angles C4'-P-C4' energy: -45.058 flat angles P-C4'-P energy: -31.444 tors. eta vs tors. theta energy: -66.691 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -751.312283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.312283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.360013 (E_RNA) where: Base-Base interactions energy: -540.117 where: short stacking energy: -208.594 Base-Backbone interact. energy: -0.925 local terms energy: -211.317666 where: bonds (distance) C4'-P energy: -47.091 bonds (distance) P-C4' energy: -39.474 flat angles C4'-P-C4' energy: -46.768 flat angles P-C4'-P energy: -30.001 tors. eta vs tors. theta energy: -47.984 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -734.270460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.270460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.440266 (E_RNA) where: Base-Base interactions energy: -542.512 where: short stacking energy: -227.383 Base-Backbone interact. energy: -1.103 local terms energy: -190.825253 where: bonds (distance) C4'-P energy: -36.980 bonds (distance) P-C4' energy: -43.672 flat angles C4'-P-C4' energy: -36.938 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -53.326 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -714.174261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.174261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.735873 (E_RNA) where: Base-Base interactions energy: -488.195 where: short stacking energy: -203.709 Base-Backbone interact. energy: 0.078 local terms energy: -226.618609 where: bonds (distance) C4'-P energy: -47.475 bonds (distance) P-C4' energy: -52.351 flat angles C4'-P-C4' energy: -46.364 flat angles P-C4'-P energy: -32.402 tors. eta vs tors. theta energy: -48.026 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -701.347633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.347633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.823038 (E_RNA) where: Base-Base interactions energy: -491.964 where: short stacking energy: -190.014 Base-Backbone interact. energy: -0.511 local terms energy: -210.348777 where: bonds (distance) C4'-P energy: -34.336 bonds (distance) P-C4' energy: -46.766 flat angles C4'-P-C4' energy: -49.906 flat angles P-C4'-P energy: -28.716 tors. eta vs tors. theta energy: -50.625 Dist. restrs. and SS energy: 1.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -687.867571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.867571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.486887 (E_RNA) where: Base-Base interactions energy: -482.295 where: short stacking energy: -189.633 Base-Backbone interact. energy: 0.926 local terms energy: -207.117939 where: bonds (distance) C4'-P energy: -40.459 bonds (distance) P-C4' energy: -36.453 flat angles C4'-P-C4' energy: -50.421 flat angles P-C4'-P energy: -36.373 tors. eta vs tors. theta energy: -43.412 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -883.331607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.331607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.869948 (E_RNA) where: Base-Base interactions energy: -626.073 where: short stacking energy: -263.711 Base-Backbone interact. energy: -1.349 local terms energy: -256.448293 where: bonds (distance) C4'-P energy: -44.996 bonds (distance) P-C4' energy: -40.502 flat angles C4'-P-C4' energy: -57.228 flat angles P-C4'-P energy: -40.427 tors. eta vs tors. theta energy: -73.295 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -871.158893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.158893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.354049 (E_RNA) where: Base-Base interactions energy: -606.921 where: short stacking energy: -258.422 Base-Backbone interact. energy: -1.466 local terms energy: -262.966739 where: bonds (distance) C4'-P energy: -49.757 bonds (distance) P-C4' energy: -45.394 flat angles C4'-P-C4' energy: -59.206 flat angles P-C4'-P energy: -40.738 tors. eta vs tors. theta energy: -67.871 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -849.744224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.744224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.997468 (E_RNA) where: Base-Base interactions energy: -592.780 where: short stacking energy: -255.406 Base-Backbone interact. energy: -0.426 local terms energy: -256.790623 where: bonds (distance) C4'-P energy: -45.011 bonds (distance) P-C4' energy: -47.039 flat angles C4'-P-C4' energy: -58.315 flat angles P-C4'-P energy: -36.387 tors. eta vs tors. theta energy: -70.037 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -827.361209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.361209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.714349 (E_RNA) where: Base-Base interactions energy: -567.916 where: short stacking energy: -251.201 Base-Backbone interact. energy: -0.003 local terms energy: -261.795733 where: bonds (distance) C4'-P energy: -51.705 bonds (distance) P-C4' energy: -45.877 flat angles C4'-P-C4' energy: -51.256 flat angles P-C4'-P energy: -38.634 tors. eta vs tors. theta energy: -74.323 Dist. restrs. and SS energy: 2.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -786.730858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.730858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.284814 (E_RNA) where: Base-Base interactions energy: -561.803 where: short stacking energy: -233.421 Base-Backbone interact. energy: -0.301 local terms energy: -225.180554 where: bonds (distance) C4'-P energy: -33.579 bonds (distance) P-C4' energy: -46.988 flat angles C4'-P-C4' energy: -55.897 flat angles P-C4'-P energy: -35.363 tors. eta vs tors. theta energy: -53.354 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -771.681090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.681090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.762507 (E_RNA) where: Base-Base interactions energy: -548.184 where: short stacking energy: -235.810 Base-Backbone interact. energy: -1.622 local terms energy: -222.956325 where: bonds (distance) C4'-P energy: -45.267 bonds (distance) P-C4' energy: -44.740 flat angles C4'-P-C4' energy: -43.682 flat angles P-C4'-P energy: -28.392 tors. eta vs tors. theta energy: -60.876 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -762.229270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.229270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.822345 (E_RNA) where: Base-Base interactions energy: -544.711 where: short stacking energy: -215.187 Base-Backbone interact. energy: -2.496 local terms energy: -215.615125 where: bonds (distance) C4'-P energy: -43.278 bonds (distance) P-C4' energy: -46.544 flat angles C4'-P-C4' energy: -39.483 flat angles P-C4'-P energy: -34.314 tors. eta vs tors. theta energy: -51.996 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -749.748289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.748289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.397966 (E_RNA) where: Base-Base interactions energy: -531.967 where: short stacking energy: -214.055 Base-Backbone interact. energy: 0.108 local terms energy: -218.539771 where: bonds (distance) C4'-P energy: -48.097 bonds (distance) P-C4' energy: -44.098 flat angles C4'-P-C4' energy: -41.428 flat angles P-C4'-P energy: -33.946 tors. eta vs tors. theta energy: -50.970 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -713.605369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.605369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.658232 (E_RNA) where: Base-Base interactions energy: -527.503 where: short stacking energy: -223.030 Base-Backbone interact. energy: -1.203 local terms energy: -185.952702 where: bonds (distance) C4'-P energy: -36.878 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -38.710 flat angles P-C4'-P energy: -31.542 tors. eta vs tors. theta energy: -51.668 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -661.096349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.096349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.820132 (E_RNA) where: Base-Base interactions energy: -488.843 where: short stacking energy: -179.491 Base-Backbone interact. energy: -1.158 local terms energy: -171.818431 where: bonds (distance) C4'-P energy: -26.448 bonds (distance) P-C4' energy: -38.332 flat angles C4'-P-C4' energy: -44.893 flat angles P-C4'-P energy: -24.834 tors. eta vs tors. theta energy: -37.311 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -880.523125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.523125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.261593 (E_RNA) where: Base-Base interactions energy: -618.163 where: short stacking energy: -259.625 Base-Backbone interact. energy: -1.395 local terms energy: -261.703830 where: bonds (distance) C4'-P energy: -51.293 bonds (distance) P-C4' energy: -37.914 flat angles C4'-P-C4' energy: -57.255 flat angles P-C4'-P energy: -43.407 tors. eta vs tors. theta energy: -71.835 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -887.087606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.087606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.156657 (E_RNA) where: Base-Base interactions energy: -621.692 where: short stacking energy: -254.688 Base-Backbone interact. energy: 0.646 local terms energy: -267.110709 where: bonds (distance) C4'-P energy: -49.466 bonds (distance) P-C4' energy: -48.881 flat angles C4'-P-C4' energy: -54.744 flat angles P-C4'-P energy: -37.372 tors. eta vs tors. theta energy: -76.648 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -849.179403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.179403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.449724 (E_RNA) where: Base-Base interactions energy: -593.099 where: short stacking energy: -244.431 Base-Backbone interact. energy: -1.897 local terms energy: -254.453806 where: bonds (distance) C4'-P energy: -50.498 bonds (distance) P-C4' energy: -47.525 flat angles C4'-P-C4' energy: -55.177 flat angles P-C4'-P energy: -35.002 tors. eta vs tors. theta energy: -66.250 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -827.837143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.837143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.377952 (E_RNA) where: Base-Base interactions energy: -579.380 where: short stacking energy: -240.395 Base-Backbone interact. energy: 0.210 local terms energy: -250.207903 where: bonds (distance) C4'-P energy: -48.101 bonds (distance) P-C4' energy: -51.066 flat angles C4'-P-C4' energy: -57.566 flat angles P-C4'-P energy: -27.425 tors. eta vs tors. theta energy: -66.050 Dist. restrs. and SS energy: 1.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -787.166742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.166742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.844195 (E_RNA) where: Base-Base interactions energy: -552.616 where: short stacking energy: -235.919 Base-Backbone interact. energy: 0.753 local terms energy: -235.980440 where: bonds (distance) C4'-P energy: -43.521 bonds (distance) P-C4' energy: -41.681 flat angles C4'-P-C4' energy: -52.289 flat angles P-C4'-P energy: -35.427 tors. eta vs tors. theta energy: -63.062 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -774.264983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.264983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.112611 (E_RNA) where: Base-Base interactions energy: -548.248 where: short stacking energy: -218.909 Base-Backbone interact. energy: -0.478 local terms energy: -226.386950 where: bonds (distance) C4'-P energy: -42.709 bonds (distance) P-C4' energy: -45.314 flat angles C4'-P-C4' energy: -44.959 flat angles P-C4'-P energy: -40.052 tors. eta vs tors. theta energy: -53.353 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -745.153665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.153665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.101282 (E_RNA) where: Base-Base interactions energy: -528.113 where: short stacking energy: -221.509 Base-Backbone interact. energy: -1.917 local terms energy: -216.071441 where: bonds (distance) C4'-P energy: -41.289 bonds (distance) P-C4' energy: -41.906 flat angles C4'-P-C4' energy: -53.523 flat angles P-C4'-P energy: -27.202 tors. eta vs tors. theta energy: -52.151 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -757.883650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.883650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.400599 (E_RNA) where: Base-Base interactions energy: -540.226 where: short stacking energy: -216.720 Base-Backbone interact. energy: -1.388 local terms energy: -217.786826 where: bonds (distance) C4'-P energy: -38.922 bonds (distance) P-C4' energy: -47.195 flat angles C4'-P-C4' energy: -49.671 flat angles P-C4'-P energy: -30.437 tors. eta vs tors. theta energy: -51.562 Dist. restrs. and SS energy: 1.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -728.056805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.056805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.105857 (E_RNA) where: Base-Base interactions energy: -524.910 where: short stacking energy: -209.560 Base-Backbone interact. energy: 0.131 local terms energy: -205.326856 where: bonds (distance) C4'-P energy: -37.488 bonds (distance) P-C4' energy: -35.726 flat angles C4'-P-C4' energy: -46.256 flat angles P-C4'-P energy: -31.527 tors. eta vs tors. theta energy: -54.330 Dist. restrs. and SS energy: 2.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -679.721725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.721725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.087415 (E_RNA) where: Base-Base interactions energy: -474.647 where: short stacking energy: -182.029 Base-Backbone interact. energy: -0.666 local terms energy: -204.774250 where: bonds (distance) C4'-P energy: -45.128 bonds (distance) P-C4' energy: -43.414 flat angles C4'-P-C4' energy: -39.120 flat angles P-C4'-P energy: -32.885 tors. eta vs tors. theta energy: -44.228 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -877.025302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.025302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.543791 (E_RNA) where: Base-Base interactions energy: -634.085 where: short stacking energy: -260.886 Base-Backbone interact. energy: -0.634 local terms energy: -242.824594 where: bonds (distance) C4'-P energy: -41.016 bonds (distance) P-C4' energy: -40.501 flat angles C4'-P-C4' energy: -56.004 flat angles P-C4'-P energy: -37.887 tors. eta vs tors. theta energy: -67.417 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -882.909163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.909163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.959729 (E_RNA) where: Base-Base interactions energy: -625.386 where: short stacking energy: -247.647 Base-Backbone interact. energy: -0.096 local terms energy: -259.477593 where: bonds (distance) C4'-P energy: -49.504 bonds (distance) P-C4' energy: -53.180 flat angles C4'-P-C4' energy: -47.392 flat angles P-C4'-P energy: -38.676 tors. eta vs tors. theta energy: -70.726 Dist. restrs. and SS energy: 2.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -846.602132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.602132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.885425 (E_RNA) where: Base-Base interactions energy: -604.356 where: short stacking energy: -246.687 Base-Backbone interact. energy: 0.606 local terms energy: -243.135219 where: bonds (distance) C4'-P energy: -41.429 bonds (distance) P-C4' energy: -46.228 flat angles C4'-P-C4' energy: -54.762 flat angles P-C4'-P energy: -38.710 tors. eta vs tors. theta energy: -62.005 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -810.618360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.618360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.933103 (E_RNA) where: Base-Base interactions energy: -581.424 where: short stacking energy: -230.002 Base-Backbone interact. energy: -0.868 local terms energy: -228.641300 where: bonds (distance) C4'-P energy: -40.713 bonds (distance) P-C4' energy: -49.587 flat angles C4'-P-C4' energy: -53.202 flat angles P-C4'-P energy: -28.582 tors. eta vs tors. theta energy: -56.558 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -821.833935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.833935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.811522 (E_RNA) where: Base-Base interactions energy: -576.332 where: short stacking energy: -245.907 Base-Backbone interact. energy: 0.343 local terms energy: -246.822148 where: bonds (distance) C4'-P energy: -48.366 bonds (distance) P-C4' energy: -45.410 flat angles C4'-P-C4' energy: -51.043 flat angles P-C4'-P energy: -35.488 tors. eta vs tors. theta energy: -66.515 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -791.009340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.009340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.877883 (E_RNA) where: Base-Base interactions energy: -567.487 where: short stacking energy: -240.060 Base-Backbone interact. energy: -0.383 local terms energy: -224.008383 where: bonds (distance) C4'-P energy: -37.446 bonds (distance) P-C4' energy: -44.598 flat angles C4'-P-C4' energy: -51.323 flat angles P-C4'-P energy: -29.191 tors. eta vs tors. theta energy: -61.450 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -764.119268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.119268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.989007 (E_RNA) where: Base-Base interactions energy: -539.912 where: short stacking energy: -233.105 Base-Backbone interact. energy: -1.223 local terms energy: -223.853273 where: bonds (distance) C4'-P energy: -39.753 bonds (distance) P-C4' energy: -46.625 flat angles C4'-P-C4' energy: -39.745 flat angles P-C4'-P energy: -37.272 tors. eta vs tors. theta energy: -60.457 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -759.565942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.565942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.173793 (E_RNA) where: Base-Base interactions energy: -533.395 where: short stacking energy: -221.408 Base-Backbone interact. energy: -0.341 local terms energy: -226.438009 where: bonds (distance) C4'-P energy: -47.972 bonds (distance) P-C4' energy: -43.647 flat angles C4'-P-C4' energy: -48.304 flat angles P-C4'-P energy: -27.228 tors. eta vs tors. theta energy: -59.288 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -709.247408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.247408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.231514 (E_RNA) where: Base-Base interactions energy: -499.817 where: short stacking energy: -193.277 Base-Backbone interact. energy: -0.954 local terms energy: -209.459649 where: bonds (distance) C4'-P energy: -29.357 bonds (distance) P-C4' energy: -38.929 flat angles C4'-P-C4' energy: -48.562 flat angles P-C4'-P energy: -37.157 tors. eta vs tors. theta energy: -55.455 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -675.967439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.967439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.754269 (E_RNA) where: Base-Base interactions energy: -496.348 where: short stacking energy: -198.286 Base-Backbone interact. energy: -0.518 local terms energy: -179.888882 where: bonds (distance) C4'-P energy: -39.094 bonds (distance) P-C4' energy: -34.640 flat angles C4'-P-C4' energy: -39.439 flat angles P-C4'-P energy: -27.966 tors. eta vs tors. theta energy: -38.750 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -892.111311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.111311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.833529 (E_RNA) where: Base-Base interactions energy: -633.670 where: short stacking energy: -243.137 Base-Backbone interact. energy: -0.568 local terms energy: -258.595565 where: bonds (distance) C4'-P energy: -54.506 bonds (distance) P-C4' energy: -44.668 flat angles C4'-P-C4' energy: -56.731 flat angles P-C4'-P energy: -35.400 tors. eta vs tors. theta energy: -67.291 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -870.920526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.920526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.819405 (E_RNA) where: Base-Base interactions energy: -615.218 where: short stacking energy: -265.117 Base-Backbone interact. energy: -1.138 local terms energy: -255.463879 where: bonds (distance) C4'-P energy: -47.990 bonds (distance) P-C4' energy: -42.822 flat angles C4'-P-C4' energy: -54.781 flat angles P-C4'-P energy: -38.544 tors. eta vs tors. theta energy: -71.327 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -843.285968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.285968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.715280 (E_RNA) where: Base-Base interactions energy: -605.693 where: short stacking energy: -253.503 Base-Backbone interact. energy: -0.283 local terms energy: -237.738542 where: bonds (distance) C4'-P energy: -45.506 bonds (distance) P-C4' energy: -44.333 flat angles C4'-P-C4' energy: -51.357 flat angles P-C4'-P energy: -36.492 tors. eta vs tors. theta energy: -60.051 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -819.221297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.221297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.282538 (E_RNA) where: Base-Base interactions energy: -600.091 where: short stacking energy: -239.492 Base-Backbone interact. energy: -1.699 local terms energy: -218.491673 where: bonds (distance) C4'-P energy: -38.424 bonds (distance) P-C4' energy: -39.264 flat angles C4'-P-C4' energy: -51.400 flat angles P-C4'-P energy: -31.077 tors. eta vs tors. theta energy: -58.328 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -807.078285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.078285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.924990 (E_RNA) where: Base-Base interactions energy: -580.350 where: short stacking energy: -235.534 Base-Backbone interact. energy: -1.528 local terms energy: -226.046556 where: bonds (distance) C4'-P energy: -43.271 bonds (distance) P-C4' energy: -43.777 flat angles C4'-P-C4' energy: -53.625 flat angles P-C4'-P energy: -25.181 tors. eta vs tors. theta energy: -60.193 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -780.231844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.231844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.605054 (E_RNA) where: Base-Base interactions energy: -553.645 where: short stacking energy: -225.804 Base-Backbone interact. energy: -0.671 local terms energy: -226.288754 where: bonds (distance) C4'-P energy: -48.551 bonds (distance) P-C4' energy: -42.667 flat angles C4'-P-C4' energy: -49.550 flat angles P-C4'-P energy: -33.739 tors. eta vs tors. theta energy: -51.782 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -755.524803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.524803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.782296 (E_RNA) where: Base-Base interactions energy: -540.915 where: short stacking energy: -214.719 Base-Backbone interact. energy: -1.967 local terms energy: -212.900542 where: bonds (distance) C4'-P energy: -33.314 bonds (distance) P-C4' energy: -42.793 flat angles C4'-P-C4' energy: -46.880 flat angles P-C4'-P energy: -32.397 tors. eta vs tors. theta energy: -57.516 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -738.428957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.428957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.899935 (E_RNA) where: Base-Base interactions energy: -528.182 where: short stacking energy: -206.794 Base-Backbone interact. energy: 0.934 local terms energy: -211.652068 where: bonds (distance) C4'-P energy: -43.554 bonds (distance) P-C4' energy: -33.608 flat angles C4'-P-C4' energy: -40.069 flat angles P-C4'-P energy: -38.699 tors. eta vs tors. theta energy: -55.722 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -686.971957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.971957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.480494 (E_RNA) where: Base-Base interactions energy: -479.658 where: short stacking energy: -182.147 Base-Backbone interact. energy: -1.151 local terms energy: -206.671305 where: bonds (distance) C4'-P energy: -43.290 bonds (distance) P-C4' energy: -41.577 flat angles C4'-P-C4' energy: -41.042 flat angles P-C4'-P energy: -34.798 tors. eta vs tors. theta energy: -45.965 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -694.052489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.052489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.016706 (E_RNA) where: Base-Base interactions energy: -507.149 where: short stacking energy: -191.354 Base-Backbone interact. energy: 4.387 local terms energy: -192.255520 where: bonds (distance) C4'-P energy: -42.615 bonds (distance) P-C4' energy: -47.327 flat angles C4'-P-C4' energy: -33.745 flat angles P-C4'-P energy: -29.950 tors. eta vs tors. theta energy: -38.619 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -889.488958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.488958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.779345 (E_RNA) where: Base-Base interactions energy: -641.598 where: short stacking energy: -267.248 Base-Backbone interact. energy: 0.453 local terms energy: -249.634775 where: bonds (distance) C4'-P energy: -45.308 bonds (distance) P-C4' energy: -49.885 flat angles C4'-P-C4' energy: -50.151 flat angles P-C4'-P energy: -35.477 tors. eta vs tors. theta energy: -68.813 Dist. restrs. and SS energy: 1.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -875.935079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.935079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.691408 (E_RNA) where: Base-Base interactions energy: -614.013 where: short stacking energy: -262.295 Base-Backbone interact. energy: -0.563 local terms energy: -262.115374 where: bonds (distance) C4'-P energy: -48.997 bonds (distance) P-C4' energy: -46.843 flat angles C4'-P-C4' energy: -56.356 flat angles P-C4'-P energy: -38.050 tors. eta vs tors. theta energy: -71.869 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -847.890558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.890558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.608150 (E_RNA) where: Base-Base interactions energy: -618.100 where: short stacking energy: -237.600 Base-Backbone interact. energy: -0.642 local terms energy: -230.865963 where: bonds (distance) C4'-P energy: -41.034 bonds (distance) P-C4' energy: -42.893 flat angles C4'-P-C4' energy: -51.416 flat angles P-C4'-P energy: -35.571 tors. eta vs tors. theta energy: -59.951 Dist. restrs. and SS energy: 1.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -821.043865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.043865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.769012 (E_RNA) where: Base-Base interactions energy: -593.559 where: short stacking energy: -252.600 Base-Backbone interact. energy: -0.005 local terms energy: -228.204739 where: bonds (distance) C4'-P energy: -36.862 bonds (distance) P-C4' energy: -49.137 flat angles C4'-P-C4' energy: -50.511 flat angles P-C4'-P energy: -32.931 tors. eta vs tors. theta energy: -58.763 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -802.467284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.467284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.646606 (E_RNA) where: Base-Base interactions energy: -566.304 where: short stacking energy: -235.137 Base-Backbone interact. energy: -1.129 local terms energy: -237.213992 where: bonds (distance) C4'-P energy: -37.373 bonds (distance) P-C4' energy: -50.975 flat angles C4'-P-C4' energy: -50.568 flat angles P-C4'-P energy: -38.127 tors. eta vs tors. theta energy: -60.171 Dist. restrs. and SS energy: 2.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -777.462868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.462868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.597039 (E_RNA) where: Base-Base interactions energy: -544.059 where: short stacking energy: -220.372 Base-Backbone interact. energy: 0.249 local terms energy: -233.787563 where: bonds (distance) C4'-P energy: -44.411 bonds (distance) P-C4' energy: -44.679 flat angles C4'-P-C4' energy: -53.246 flat angles P-C4'-P energy: -34.320 tors. eta vs tors. theta energy: -57.133 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -755.899912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.899912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.450842 (E_RNA) where: Base-Base interactions energy: -536.064 where: short stacking energy: -209.605 Base-Backbone interact. energy: 0.775 local terms energy: -221.162046 where: bonds (distance) C4'-P energy: -29.798 bonds (distance) P-C4' energy: -47.038 flat angles C4'-P-C4' energy: -50.549 flat angles P-C4'-P energy: -37.775 tors. eta vs tors. theta energy: -56.002 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -721.204890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.204890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.184905 (E_RNA) where: Base-Base interactions energy: -525.058 where: short stacking energy: -218.344 Base-Backbone interact. energy: -3.325 local terms energy: -193.801649 where: bonds (distance) C4'-P energy: -36.252 bonds (distance) P-C4' energy: -47.380 flat angles C4'-P-C4' energy: -43.068 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -45.742 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -727.084236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.084236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.134915 (E_RNA) where: Base-Base interactions energy: -526.163 where: short stacking energy: -200.417 Base-Backbone interact. energy: -0.931 local terms energy: -202.041334 where: bonds (distance) C4'-P energy: -45.614 bonds (distance) P-C4' energy: -40.439 flat angles C4'-P-C4' energy: -41.344 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -50.572 Dist. restrs. and SS energy: 2.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -673.974529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.974529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.102291 (E_RNA) where: Base-Base interactions energy: -479.469 where: short stacking energy: -191.547 Base-Backbone interact. energy: 0.656 local terms energy: -196.289681 where: bonds (distance) C4'-P energy: -49.954 bonds (distance) P-C4' energy: -31.056 flat angles C4'-P-C4' energy: -42.148 flat angles P-C4'-P energy: -29.824 tors. eta vs tors. theta energy: -43.307 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -895.135402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.135402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.820304 (E_RNA) where: Base-Base interactions energy: -628.509 where: short stacking energy: -267.112 Base-Backbone interact. energy: -2.179 local terms energy: -265.132012 where: bonds (distance) C4'-P energy: -47.605 bonds (distance) P-C4' energy: -49.499 flat angles C4'-P-C4' energy: -58.743 flat angles P-C4'-P energy: -35.865 tors. eta vs tors. theta energy: -73.420 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -880.155408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.155408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.290647 (E_RNA) where: Base-Base interactions energy: -629.610 where: short stacking energy: -278.724 Base-Backbone interact. energy: -0.629 local terms energy: -251.051584 where: bonds (distance) C4'-P energy: -46.741 bonds (distance) P-C4' energy: -45.350 flat angles C4'-P-C4' energy: -53.544 flat angles P-C4'-P energy: -34.748 tors. eta vs tors. theta energy: -70.668 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -867.327415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.327415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.615386 (E_RNA) where: Base-Base interactions energy: -634.246 where: short stacking energy: -248.806 Base-Backbone interact. energy: -1.780 local terms energy: -233.589576 where: bonds (distance) C4'-P energy: -37.191 bonds (distance) P-C4' energy: -46.783 flat angles C4'-P-C4' energy: -44.534 flat angles P-C4'-P energy: -34.310 tors. eta vs tors. theta energy: -70.771 Dist. restrs. and SS energy: 2.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -832.491474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.491474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.336342 (E_RNA) where: Base-Base interactions energy: -596.241 where: short stacking energy: -245.100 Base-Backbone interact. energy: 0.314 local terms energy: -237.408945 where: bonds (distance) C4'-P energy: -38.149 bonds (distance) P-C4' energy: -47.675 flat angles C4'-P-C4' energy: -50.080 flat angles P-C4'-P energy: -37.515 tors. eta vs tors. theta energy: -63.991 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -790.518707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.518707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.456719 (E_RNA) where: Base-Base interactions energy: -565.727 where: short stacking energy: -234.115 Base-Backbone interact. energy: -0.666 local terms energy: -225.064080 where: bonds (distance) C4'-P energy: -36.829 bonds (distance) P-C4' energy: -49.409 flat angles C4'-P-C4' energy: -52.721 flat angles P-C4'-P energy: -30.118 tors. eta vs tors. theta energy: -55.988 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -781.106219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.106219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.983493 (E_RNA) where: Base-Base interactions energy: -578.560 where: short stacking energy: -221.480 Base-Backbone interact. energy: 0.511 local terms energy: -204.934507 where: bonds (distance) C4'-P energy: -29.353 bonds (distance) P-C4' energy: -42.315 flat angles C4'-P-C4' energy: -45.991 flat angles P-C4'-P energy: -32.816 tors. eta vs tors. theta energy: -54.459 Dist. restrs. and SS energy: 1.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -765.076743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.076743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.149237 (E_RNA) where: Base-Base interactions energy: -538.985 where: short stacking energy: -213.023 Base-Backbone interact. energy: -1.036 local terms energy: -226.128067 where: bonds (distance) C4'-P energy: -46.633 bonds (distance) P-C4' energy: -45.777 flat angles C4'-P-C4' energy: -51.799 flat angles P-C4'-P energy: -26.925 tors. eta vs tors. theta energy: -54.993 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -737.786567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.786567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.575955 (E_RNA) where: Base-Base interactions energy: -521.138 where: short stacking energy: -213.432 Base-Backbone interact. energy: 0.645 local terms energy: -220.083533 where: bonds (distance) C4'-P energy: -38.566 bonds (distance) P-C4' energy: -49.518 flat angles C4'-P-C4' energy: -55.145 flat angles P-C4'-P energy: -29.240 tors. eta vs tors. theta energy: -47.615 Dist. restrs. and SS energy: 2.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -706.102053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.102053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.550718 (E_RNA) where: Base-Base interactions energy: -498.803 where: short stacking energy: -195.924 Base-Backbone interact. energy: 2.152 local terms energy: -209.899029 where: bonds (distance) C4'-P energy: -38.813 bonds (distance) P-C4' energy: -50.268 flat angles C4'-P-C4' energy: -44.294 flat angles P-C4'-P energy: -31.836 tors. eta vs tors. theta energy: -44.688 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -662.965848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.965848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.671500 (E_RNA) where: Base-Base interactions energy: -480.226 where: short stacking energy: -182.995 Base-Backbone interact. energy: -0.007 local terms energy: -183.438272 where: bonds (distance) C4'-P energy: -31.138 bonds (distance) P-C4' energy: -47.170 flat angles C4'-P-C4' energy: -35.004 flat angles P-C4'-P energy: -27.696 tors. eta vs tors. theta energy: -42.430 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -907.686781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.686781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.394917 (E_RNA) where: Base-Base interactions energy: -665.620 where: short stacking energy: -264.778 Base-Backbone interact. energy: -1.409 local terms energy: -241.366161 where: bonds (distance) C4'-P energy: -49.625 bonds (distance) P-C4' energy: -43.386 flat angles C4'-P-C4' energy: -52.018 flat angles P-C4'-P energy: -31.872 tors. eta vs tors. theta energy: -64.465 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -885.905999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.905999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.560202 (E_RNA) where: Base-Base interactions energy: -626.597 where: short stacking energy: -273.583 Base-Backbone interact. energy: -1.474 local terms energy: -258.488950 where: bonds (distance) C4'-P energy: -46.778 bonds (distance) P-C4' energy: -46.304 flat angles C4'-P-C4' energy: -57.035 flat angles P-C4'-P energy: -33.652 tors. eta vs tors. theta energy: -74.720 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -846.661152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.661152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.812700 (E_RNA) where: Base-Base interactions energy: -596.512 where: short stacking energy: -243.293 Base-Backbone interact. energy: -0.543 local terms energy: -250.757294 where: bonds (distance) C4'-P energy: -47.699 bonds (distance) P-C4' energy: -51.798 flat angles C4'-P-C4' energy: -50.118 flat angles P-C4'-P energy: -40.110 tors. eta vs tors. theta energy: -61.032 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -818.421798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.421798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.843621 (E_RNA) where: Base-Base interactions energy: -585.444 where: short stacking energy: -237.516 Base-Backbone interact. energy: -1.157 local terms energy: -234.242475 where: bonds (distance) C4'-P energy: -40.079 bonds (distance) P-C4' energy: -35.127 flat angles C4'-P-C4' energy: -55.149 flat angles P-C4'-P energy: -38.715 tors. eta vs tors. theta energy: -65.173 Dist. restrs. and SS energy: 2.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -762.632590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.632590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.831657 (E_RNA) where: Base-Base interactions energy: -546.148 where: short stacking energy: -218.428 Base-Backbone interact. energy: -1.340 local terms energy: -215.343428 where: bonds (distance) C4'-P energy: -43.259 bonds (distance) P-C4' energy: -41.085 flat angles C4'-P-C4' energy: -53.206 flat angles P-C4'-P energy: -32.024 tors. eta vs tors. theta energy: -45.770 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -789.330053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.330053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.489858 (E_RNA) where: Base-Base interactions energy: -558.027 where: short stacking energy: -229.416 Base-Backbone interact. energy: -0.836 local terms energy: -231.626372 where: bonds (distance) C4'-P energy: -42.837 bonds (distance) P-C4' energy: -52.491 flat angles C4'-P-C4' energy: -51.412 flat angles P-C4'-P energy: -26.565 tors. eta vs tors. theta energy: -58.321 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -715.307852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.307852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.703691 (E_RNA) where: Base-Base interactions energy: -518.598 where: short stacking energy: -202.490 Base-Backbone interact. energy: -2.325 local terms energy: -198.780666 where: bonds (distance) C4'-P energy: -34.639 bonds (distance) P-C4' energy: -45.143 flat angles C4'-P-C4' energy: -49.005 flat angles P-C4'-P energy: -30.850 tors. eta vs tors. theta energy: -39.143 Dist. restrs. and SS energy: 4.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -704.737104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.737104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.961277 (E_RNA) where: Base-Base interactions energy: -498.976 where: short stacking energy: -202.025 Base-Backbone interact. energy: -0.457 local terms energy: -205.528359 where: bonds (distance) C4'-P energy: -49.005 bonds (distance) P-C4' energy: -33.210 flat angles C4'-P-C4' energy: -53.806 flat angles P-C4'-P energy: -26.704 tors. eta vs tors. theta energy: -42.804 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -722.886463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.886463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.268733 (E_RNA) where: Base-Base interactions energy: -505.076 where: short stacking energy: -202.342 Base-Backbone interact. energy: 1.313 local terms energy: -219.505229 where: bonds (distance) C4'-P energy: -46.653 bonds (distance) P-C4' energy: -44.648 flat angles C4'-P-C4' energy: -51.518 flat angles P-C4'-P energy: -33.427 tors. eta vs tors. theta energy: -43.259 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -691.220519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.220519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.743181 (E_RNA) where: Base-Base interactions energy: -500.756 where: short stacking energy: -197.004 Base-Backbone interact. energy: 1.083 local terms energy: -193.070343 where: bonds (distance) C4'-P energy: -41.015 bonds (distance) P-C4' energy: -52.045 flat angles C4'-P-C4' energy: -38.749 flat angles P-C4'-P energy: -17.745 tors. eta vs tors. theta energy: -43.517 Dist. restrs. and SS energy: 1.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -882.501668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.501668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.820312 (E_RNA) where: Base-Base interactions energy: -623.087 where: short stacking energy: -263.653 Base-Backbone interact. energy: -0.697 local terms energy: -259.035943 where: bonds (distance) C4'-P energy: -48.780 bonds (distance) P-C4' energy: -43.403 flat angles C4'-P-C4' energy: -53.283 flat angles P-C4'-P energy: -44.351 tors. eta vs tors. theta energy: -69.220 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -891.796770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.796770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.191160 (E_RNA) where: Base-Base interactions energy: -643.748 where: short stacking energy: -258.815 Base-Backbone interact. energy: -3.705 local terms energy: -244.737995 where: bonds (distance) C4'-P energy: -44.578 bonds (distance) P-C4' energy: -42.633 flat angles C4'-P-C4' energy: -52.309 flat angles P-C4'-P energy: -35.611 tors. eta vs tors. theta energy: -69.607 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -845.469938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.469938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.791077 (E_RNA) where: Base-Base interactions energy: -603.556 where: short stacking energy: -250.041 Base-Backbone interact. energy: -0.900 local terms energy: -242.335181 where: bonds (distance) C4'-P energy: -43.779 bonds (distance) P-C4' energy: -41.666 flat angles C4'-P-C4' energy: -52.726 flat angles P-C4'-P energy: -39.320 tors. eta vs tors. theta energy: -64.844 Dist. restrs. and SS energy: 1.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -804.710028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.710028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.145296 (E_RNA) where: Base-Base interactions energy: -578.998 where: short stacking energy: -238.542 Base-Backbone interact. energy: -0.547 local terms energy: -226.600846 where: bonds (distance) C4'-P energy: -39.490 bonds (distance) P-C4' energy: -38.444 flat angles C4'-P-C4' energy: -54.490 flat angles P-C4'-P energy: -34.585 tors. eta vs tors. theta energy: -59.591 Dist. restrs. and SS energy: 1.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -805.307365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.307365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.410714 (E_RNA) where: Base-Base interactions energy: -560.640 where: short stacking energy: -228.375 Base-Backbone interact. energy: -2.370 local terms energy: -243.400497 where: bonds (distance) C4'-P energy: -41.671 bonds (distance) P-C4' energy: -51.111 flat angles C4'-P-C4' energy: -47.472 flat angles P-C4'-P energy: -40.639 tors. eta vs tors. theta energy: -62.509 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -798.022443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.022443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.037333 (E_RNA) where: Base-Base interactions energy: -566.572 where: short stacking energy: -232.195 Base-Backbone interact. energy: -0.128 local terms energy: -232.336977 where: bonds (distance) C4'-P energy: -41.084 bonds (distance) P-C4' energy: -53.025 flat angles C4'-P-C4' energy: -52.197 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -61.900 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -737.392770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.392770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.912482 (E_RNA) where: Base-Base interactions energy: -521.582 where: short stacking energy: -199.635 Base-Backbone interact. energy: 4.409 local terms energy: -221.740165 where: bonds (distance) C4'-P energy: -52.161 bonds (distance) P-C4' energy: -45.164 flat angles C4'-P-C4' energy: -39.520 flat angles P-C4'-P energy: -32.662 tors. eta vs tors. theta energy: -52.233 Dist. restrs. and SS energy: 1.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -693.493183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.493183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.354284 (E_RNA) where: Base-Base interactions energy: -513.138 where: short stacking energy: -215.727 Base-Backbone interact. energy: -0.861 local terms energy: -182.355156 where: bonds (distance) C4'-P energy: -43.159 bonds (distance) P-C4' energy: -34.895 flat angles C4'-P-C4' energy: -39.312 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -42.410 Dist. restrs. and SS energy: 2.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -704.920229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.920229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.540218 (E_RNA) where: Base-Base interactions energy: -510.803 where: short stacking energy: -191.454 Base-Backbone interact. energy: 5.158 local terms energy: -199.895609 where: bonds (distance) C4'-P energy: -41.610 bonds (distance) P-C4' energy: -48.171 flat angles C4'-P-C4' energy: -40.199 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -50.971 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -681.126010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.126010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.184702 (E_RNA) where: Base-Base interactions energy: -477.566 where: short stacking energy: -181.838 Base-Backbone interact. energy: 0.615 local terms energy: -205.234316 where: bonds (distance) C4'-P energy: -47.158 bonds (distance) P-C4' energy: -38.244 flat angles C4'-P-C4' energy: -50.472 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -46.515 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -874.239129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.239129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.745162 (E_RNA) where: Base-Base interactions energy: -600.894 where: short stacking energy: -248.158 Base-Backbone interact. energy: -1.856 local terms energy: -271.995293 where: bonds (distance) C4'-P energy: -51.442 bonds (distance) P-C4' energy: -53.386 flat angles C4'-P-C4' energy: -59.439 flat angles P-C4'-P energy: -41.649 tors. eta vs tors. theta energy: -66.080 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -857.583011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.583011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.634640 (E_RNA) where: Base-Base interactions energy: -620.787 where: short stacking energy: -244.954 Base-Backbone interact. energy: -1.951 local terms energy: -234.897273 where: bonds (distance) C4'-P energy: -39.825 bonds (distance) P-C4' energy: -47.830 flat angles C4'-P-C4' energy: -50.399 flat angles P-C4'-P energy: -34.193 tors. eta vs tors. theta energy: -62.650 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -844.829112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.829112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.418381 (E_RNA) where: Base-Base interactions energy: -595.288 where: short stacking energy: -246.071 Base-Backbone interact. energy: 0.955 local terms energy: -252.085065 where: bonds (distance) C4'-P energy: -49.917 bonds (distance) P-C4' energy: -44.538 flat angles C4'-P-C4' energy: -51.802 flat angles P-C4'-P energy: -37.295 tors. eta vs tors. theta energy: -68.534 Dist. restrs. and SS energy: 1.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -793.505754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.505754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.264606 (E_RNA) where: Base-Base interactions energy: -566.711 where: short stacking energy: -247.234 Base-Backbone interact. energy: -0.774 local terms energy: -226.779739 where: bonds (distance) C4'-P energy: -37.009 bonds (distance) P-C4' energy: -43.950 flat angles C4'-P-C4' energy: -50.441 flat angles P-C4'-P energy: -36.425 tors. eta vs tors. theta energy: -58.954 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -782.945392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.945392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.816572 (E_RNA) where: Base-Base interactions energy: -550.166 where: short stacking energy: -212.079 Base-Backbone interact. energy: -0.553 local terms energy: -233.097466 where: bonds (distance) C4'-P energy: -51.742 bonds (distance) P-C4' energy: -44.179 flat angles C4'-P-C4' energy: -48.620 flat angles P-C4'-P energy: -32.428 tors. eta vs tors. theta energy: -56.128 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -786.024393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.024393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.843816 (E_RNA) where: Base-Base interactions energy: -565.615 where: short stacking energy: -238.289 Base-Backbone interact. energy: 1.003 local terms energy: -222.231400 where: bonds (distance) C4'-P energy: -38.964 bonds (distance) P-C4' energy: -33.854 flat angles C4'-P-C4' energy: -52.291 flat angles P-C4'-P energy: -32.590 tors. eta vs tors. theta energy: -64.531 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -758.147957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.147957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.880671 (E_RNA) where: Base-Base interactions energy: -542.222 where: short stacking energy: -211.201 Base-Backbone interact. energy: 0.652 local terms energy: -217.310849 where: bonds (distance) C4'-P energy: -42.739 bonds (distance) P-C4' energy: -37.870 flat angles C4'-P-C4' energy: -47.583 flat angles P-C4'-P energy: -36.061 tors. eta vs tors. theta energy: -53.058 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -730.768327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.768327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.796862 (E_RNA) where: Base-Base interactions energy: -515.600 where: short stacking energy: -207.223 Base-Backbone interact. energy: -2.431 local terms energy: -213.766031 where: bonds (distance) C4'-P energy: -38.055 bonds (distance) P-C4' energy: -37.685 flat angles C4'-P-C4' energy: -51.733 flat angles P-C4'-P energy: -34.478 tors. eta vs tors. theta energy: -51.814 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -716.805378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.805378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.958668 (E_RNA) where: Base-Base interactions energy: -517.566 where: short stacking energy: -217.888 Base-Backbone interact. energy: -3.043 local terms energy: -196.349583 where: bonds (distance) C4'-P energy: -44.620 bonds (distance) P-C4' energy: -35.042 flat angles C4'-P-C4' energy: -40.661 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -51.188 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -694.435560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.435560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.016761 (E_RNA) where: Base-Base interactions energy: -500.223 where: short stacking energy: -196.644 Base-Backbone interact. energy: -0.258 local terms energy: -194.536633 where: bonds (distance) C4'-P energy: -47.593 bonds (distance) P-C4' energy: -34.550 flat angles C4'-P-C4' energy: -49.973 flat angles P-C4'-P energy: -13.456 tors. eta vs tors. theta energy: -48.965 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -887.286334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.286334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.920842 (E_RNA) where: Base-Base interactions energy: -615.410 where: short stacking energy: -250.752 Base-Backbone interact. energy: -0.313 local terms energy: -272.197740 where: bonds (distance) C4'-P energy: -55.518 bonds (distance) P-C4' energy: -48.162 flat angles C4'-P-C4' energy: -51.549 flat angles P-C4'-P energy: -46.435 tors. eta vs tors. theta energy: -70.533 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -876.078797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.078797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.833744 (E_RNA) where: Base-Base interactions energy: -617.733 where: short stacking energy: -258.612 Base-Backbone interact. energy: -1.382 local terms energy: -257.718604 where: bonds (distance) C4'-P energy: -46.315 bonds (distance) P-C4' energy: -48.470 flat angles C4'-P-C4' energy: -51.219 flat angles P-C4'-P energy: -39.926 tors. eta vs tors. theta energy: -71.788 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -827.477756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.477756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.937606 (E_RNA) where: Base-Base interactions energy: -571.057 where: short stacking energy: -247.132 Base-Backbone interact. energy: -1.184 local terms energy: -255.696963 where: bonds (distance) C4'-P energy: -50.814 bonds (distance) P-C4' energy: -52.453 flat angles C4'-P-C4' energy: -47.710 flat angles P-C4'-P energy: -39.045 tors. eta vs tors. theta energy: -65.675 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -831.874042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.874042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.252745 (E_RNA) where: Base-Base interactions energy: -595.919 where: short stacking energy: -246.033 Base-Backbone interact. energy: -0.979 local terms energy: -236.354873 where: bonds (distance) C4'-P energy: -41.740 bonds (distance) P-C4' energy: -41.146 flat angles C4'-P-C4' energy: -53.030 flat angles P-C4'-P energy: -35.415 tors. eta vs tors. theta energy: -65.024 Dist. restrs. and SS energy: 1.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -815.356523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.356523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.995669 (E_RNA) where: Base-Base interactions energy: -577.158 where: short stacking energy: -233.684 Base-Backbone interact. energy: -1.231 local terms energy: -238.607071 where: bonds (distance) C4'-P energy: -45.604 bonds (distance) P-C4' energy: -43.730 flat angles C4'-P-C4' energy: -48.347 flat angles P-C4'-P energy: -31.255 tors. eta vs tors. theta energy: -69.671 Dist. restrs. and SS energy: 1.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -763.794416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.794416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.301457 (E_RNA) where: Base-Base interactions energy: -540.935 where: short stacking energy: -222.176 Base-Backbone interact. energy: -0.718 local terms energy: -222.648786 where: bonds (distance) C4'-P energy: -36.440 bonds (distance) P-C4' energy: -40.092 flat angles C4'-P-C4' energy: -53.726 flat angles P-C4'-P energy: -33.516 tors. eta vs tors. theta energy: -58.875 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -726.130804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.130804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.472163 (E_RNA) where: Base-Base interactions energy: -520.580 where: short stacking energy: -208.411 Base-Backbone interact. energy: -1.228 local terms energy: -204.663797 where: bonds (distance) C4'-P energy: -32.595 bonds (distance) P-C4' energy: -41.762 flat angles C4'-P-C4' energy: -49.123 flat angles P-C4'-P energy: -28.904 tors. eta vs tors. theta energy: -52.280 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -737.208761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.208761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.781886 (E_RNA) where: Base-Base interactions energy: -542.391 where: short stacking energy: -221.025 Base-Backbone interact. energy: 1.480 local terms energy: -196.870947 where: bonds (distance) C4'-P energy: -35.316 bonds (distance) P-C4' energy: -33.770 flat angles C4'-P-C4' energy: -43.823 flat angles P-C4'-P energy: -32.241 tors. eta vs tors. theta energy: -51.720 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -692.839622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.839622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.575720 (E_RNA) where: Base-Base interactions energy: -482.599 where: short stacking energy: -193.409 Base-Backbone interact. energy: -0.137 local terms energy: -211.840001 where: bonds (distance) C4'-P energy: -42.376 bonds (distance) P-C4' energy: -43.924 flat angles C4'-P-C4' energy: -44.388 flat angles P-C4'-P energy: -33.758 tors. eta vs tors. theta energy: -47.394 Dist. restrs. and SS energy: 1.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -666.111198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.111198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.146651 (E_RNA) where: Base-Base interactions energy: -486.146 where: short stacking energy: -185.927 Base-Backbone interact. energy: -0.026 local terms energy: -180.975031 where: bonds (distance) C4'-P energy: -34.021 bonds (distance) P-C4' energy: -28.936 flat angles C4'-P-C4' energy: -42.588 flat angles P-C4'-P energy: -29.242 tors. eta vs tors. theta energy: -46.188 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -878.368357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.368357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.135773 (E_RNA) where: Base-Base interactions energy: -614.772 where: short stacking energy: -266.609 Base-Backbone interact. energy: -1.658 local terms energy: -262.706044 where: bonds (distance) C4'-P energy: -53.675 bonds (distance) P-C4' energy: -47.405 flat angles C4'-P-C4' energy: -56.836 flat angles P-C4'-P energy: -38.746 tors. eta vs tors. theta energy: -66.044 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -896.462716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.462716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.571643 (E_RNA) where: Base-Base interactions energy: -634.598 where: short stacking energy: -260.994 Base-Backbone interact. energy: 1.779 local terms energy: -263.753027 where: bonds (distance) C4'-P energy: -51.407 bonds (distance) P-C4' energy: -48.993 flat angles C4'-P-C4' energy: -53.274 flat angles P-C4'-P energy: -39.840 tors. eta vs tors. theta energy: -70.238 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -810.954046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.954046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.770087 (E_RNA) where: Base-Base interactions energy: -573.004 where: short stacking energy: -238.272 Base-Backbone interact. energy: -1.783 local terms energy: -236.982989 where: bonds (distance) C4'-P energy: -52.393 bonds (distance) P-C4' energy: -46.719 flat angles C4'-P-C4' energy: -49.314 flat angles P-C4'-P energy: -28.483 tors. eta vs tors. theta energy: -60.075 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -832.324345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.324345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.835001 (E_RNA) where: Base-Base interactions energy: -586.091 where: short stacking energy: -246.412 Base-Backbone interact. energy: -1.027 local terms energy: -247.717576 where: bonds (distance) C4'-P energy: -39.213 bonds (distance) P-C4' energy: -46.590 flat angles C4'-P-C4' energy: -56.954 flat angles P-C4'-P energy: -37.363 tors. eta vs tors. theta energy: -67.598 Dist. restrs. and SS energy: 2.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -810.313119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.313119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.834930 (E_RNA) where: Base-Base interactions energy: -579.184 where: short stacking energy: -234.959 Base-Backbone interact. energy: -1.975 local terms energy: -229.675225 where: bonds (distance) C4'-P energy: -40.417 bonds (distance) P-C4' energy: -42.496 flat angles C4'-P-C4' energy: -45.135 flat angles P-C4'-P energy: -38.768 tors. eta vs tors. theta energy: -62.860 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -760.808475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.808475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.930522 (E_RNA) where: Base-Base interactions energy: -553.651 where: short stacking energy: -219.032 Base-Backbone interact. energy: 0.382 local terms energy: -207.661226 where: bonds (distance) C4'-P energy: -47.707 bonds (distance) P-C4' energy: -45.667 flat angles C4'-P-C4' energy: -37.398 flat angles P-C4'-P energy: -27.416 tors. eta vs tors. theta energy: -49.473 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -761.349596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.349596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.656786 (E_RNA) where: Base-Base interactions energy: -534.959 where: short stacking energy: -231.672 Base-Backbone interact. energy: -1.638 local terms energy: -225.059988 where: bonds (distance) C4'-P energy: -42.597 bonds (distance) P-C4' energy: -41.135 flat angles C4'-P-C4' energy: -47.037 flat angles P-C4'-P energy: -33.836 tors. eta vs tors. theta energy: -60.454 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -706.130475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.130475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.091889 (E_RNA) where: Base-Base interactions energy: -519.247 where: short stacking energy: -205.690 Base-Backbone interact. energy: 0.721 local terms energy: -188.565855 where: bonds (distance) C4'-P energy: -30.279 bonds (distance) P-C4' energy: -40.909 flat angles C4'-P-C4' energy: -44.105 flat angles P-C4'-P energy: -34.005 tors. eta vs tors. theta energy: -39.267 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -686.147057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.147057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.804286 (E_RNA) where: Base-Base interactions energy: -477.998 where: short stacking energy: -196.548 Base-Backbone interact. energy: -0.441 local terms energy: -208.365463 where: bonds (distance) C4'-P energy: -34.323 bonds (distance) P-C4' energy: -46.853 flat angles C4'-P-C4' energy: -42.329 flat angles P-C4'-P energy: -30.920 tors. eta vs tors. theta energy: -53.940 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -681.824582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.824582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.808251 (E_RNA) where: Base-Base interactions energy: -475.556 where: short stacking energy: -195.080 Base-Backbone interact. energy: 0.548 local terms energy: -207.800349 where: bonds (distance) C4'-P energy: -41.692 bonds (distance) P-C4' energy: -40.013 flat angles C4'-P-C4' energy: -47.370 flat angles P-C4'-P energy: -36.211 tors. eta vs tors. theta energy: -42.515 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -902.815470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.815470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.420436 (E_RNA) where: Base-Base interactions energy: -637.365 where: short stacking energy: -264.948 Base-Backbone interact. energy: -1.087 local terms energy: -264.968251 where: bonds (distance) C4'-P energy: -52.401 bonds (distance) P-C4' energy: -51.873 flat angles C4'-P-C4' energy: -53.756 flat angles P-C4'-P energy: -37.079 tors. eta vs tors. theta energy: -69.859 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -877.498556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.498556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.682544 (E_RNA) where: Base-Base interactions energy: -623.861 where: short stacking energy: -270.329 Base-Backbone interact. energy: -0.824 local terms energy: -252.998090 where: bonds (distance) C4'-P energy: -43.073 bonds (distance) P-C4' energy: -51.292 flat angles C4'-P-C4' energy: -51.490 flat angles P-C4'-P energy: -36.893 tors. eta vs tors. theta energy: -70.250 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -828.320347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.320347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.294481 (E_RNA) where: Base-Base interactions energy: -593.247 where: short stacking energy: -261.797 Base-Backbone interact. energy: -1.107 local terms energy: -234.940427 where: bonds (distance) C4'-P energy: -45.148 bonds (distance) P-C4' energy: -43.853 flat angles C4'-P-C4' energy: -51.963 flat angles P-C4'-P energy: -26.522 tors. eta vs tors. theta energy: -67.455 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -800.853757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.853757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.429612 (E_RNA) where: Base-Base interactions energy: -557.917 where: short stacking energy: -234.070 Base-Backbone interact. energy: -1.178 local terms energy: -242.334781 where: bonds (distance) C4'-P energy: -45.324 bonds (distance) P-C4' energy: -45.586 flat angles C4'-P-C4' energy: -54.483 flat angles P-C4'-P energy: -34.040 tors. eta vs tors. theta energy: -62.901 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -792.362148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.362148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.463959 (E_RNA) where: Base-Base interactions energy: -557.470 where: short stacking energy: -224.412 Base-Backbone interact. energy: -0.918 local terms energy: -235.076607 where: bonds (distance) C4'-P energy: -50.530 bonds (distance) P-C4' energy: -45.515 flat angles C4'-P-C4' energy: -42.886 flat angles P-C4'-P energy: -37.931 tors. eta vs tors. theta energy: -58.214 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -810.690552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.690552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.234685 (E_RNA) where: Base-Base interactions energy: -570.876 where: short stacking energy: -238.095 Base-Backbone interact. energy: -0.962 local terms energy: -239.396831 where: bonds (distance) C4'-P energy: -38.102 bonds (distance) P-C4' energy: -50.406 flat angles C4'-P-C4' energy: -45.565 flat angles P-C4'-P energy: -35.401 tors. eta vs tors. theta energy: -69.922 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -763.308161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.308161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.655247 (E_RNA) where: Base-Base interactions energy: -551.385 where: short stacking energy: -211.928 Base-Backbone interact. energy: -0.630 local terms energy: -212.639578 where: bonds (distance) C4'-P energy: -43.393 bonds (distance) P-C4' energy: -39.947 flat angles C4'-P-C4' energy: -46.632 flat angles P-C4'-P energy: -26.177 tors. eta vs tors. theta energy: -56.490 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -708.012405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.012405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.483747 (E_RNA) where: Base-Base interactions energy: -514.831 where: short stacking energy: -209.172 Base-Backbone interact. energy: -1.880 local terms energy: -191.772294 where: bonds (distance) C4'-P energy: -30.433 bonds (distance) P-C4' energy: -35.881 flat angles C4'-P-C4' energy: -47.399 flat angles P-C4'-P energy: -35.351 tors. eta vs tors. theta energy: -42.709 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -695.310276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.310276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.185591 (E_RNA) where: Base-Base interactions energy: -489.390 where: short stacking energy: -185.532 Base-Backbone interact. energy: -1.213 local terms energy: -205.582263 where: bonds (distance) C4'-P energy: -35.204 bonds (distance) P-C4' energy: -43.178 flat angles C4'-P-C4' energy: -47.804 flat angles P-C4'-P energy: -27.339 tors. eta vs tors. theta energy: -52.057 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -668.260754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.260754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.193107 (E_RNA) where: Base-Base interactions energy: -474.326 where: short stacking energy: -184.113 Base-Backbone interact. energy: -0.707 local terms energy: -195.160195 where: bonds (distance) C4'-P energy: -38.364 bonds (distance) P-C4' energy: -45.263 flat angles C4'-P-C4' energy: -38.783 flat angles P-C4'-P energy: -30.923 tors. eta vs tors. theta energy: -41.827 Dist. restrs. and SS energy: 1.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -887.645304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.645304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.172048 (E_RNA) where: Base-Base interactions energy: -625.028 where: short stacking energy: -271.260 Base-Backbone interact. energy: -0.819 local terms energy: -262.325136 where: bonds (distance) C4'-P energy: -49.011 bonds (distance) P-C4' energy: -52.459 flat angles C4'-P-C4' energy: -54.031 flat angles P-C4'-P energy: -27.871 tors. eta vs tors. theta energy: -78.953 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -860.655568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.655568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.115019 (E_RNA) where: Base-Base interactions energy: -602.996 where: short stacking energy: -260.559 Base-Backbone interact. energy: 1.711 local terms energy: -259.829177 where: bonds (distance) C4'-P energy: -48.089 bonds (distance) P-C4' energy: -49.538 flat angles C4'-P-C4' energy: -54.083 flat angles P-C4'-P energy: -40.471 tors. eta vs tors. theta energy: -67.649 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -843.333517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.333517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.431532 (E_RNA) where: Base-Base interactions energy: -615.174 where: short stacking energy: -256.931 Base-Backbone interact. energy: -0.433 local terms energy: -227.823749 where: bonds (distance) C4'-P energy: -38.671 bonds (distance) P-C4' energy: -47.096 flat angles C4'-P-C4' energy: -51.423 flat angles P-C4'-P energy: -24.843 tors. eta vs tors. theta energy: -65.791 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -846.073629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.073629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.562462 (E_RNA) where: Base-Base interactions energy: -610.381 where: short stacking energy: -236.432 Base-Backbone interact. energy: 3.193 local terms energy: -239.374838 where: bonds (distance) C4'-P energy: -46.270 bonds (distance) P-C4' energy: -37.493 flat angles C4'-P-C4' energy: -54.545 flat angles P-C4'-P energy: -38.033 tors. eta vs tors. theta energy: -63.033 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -779.116033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.116033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.011778 (E_RNA) where: Base-Base interactions energy: -559.938 where: short stacking energy: -213.462 Base-Backbone interact. energy: 0.912 local terms energy: -220.986532 where: bonds (distance) C4'-P energy: -35.755 bonds (distance) P-C4' energy: -44.373 flat angles C4'-P-C4' energy: -52.350 flat angles P-C4'-P energy: -39.146 tors. eta vs tors. theta energy: -49.363 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -785.749043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.749043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.257358 (E_RNA) where: Base-Base interactions energy: -561.907 where: short stacking energy: -230.326 Base-Backbone interact. energy: -0.837 local terms energy: -223.512976 where: bonds (distance) C4'-P energy: -37.110 bonds (distance) P-C4' energy: -41.097 flat angles C4'-P-C4' energy: -53.284 flat angles P-C4'-P energy: -34.180 tors. eta vs tors. theta energy: -57.842 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -775.629215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.629215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.179815 (E_RNA) where: Base-Base interactions energy: -569.068 where: short stacking energy: -229.834 Base-Backbone interact. energy: -2.131 local terms energy: -205.981066 where: bonds (distance) C4'-P energy: -38.480 bonds (distance) P-C4' energy: -39.688 flat angles C4'-P-C4' energy: -46.372 flat angles P-C4'-P energy: -26.848 tors. eta vs tors. theta energy: -54.593 Dist. restrs. and SS energy: 1.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -720.204490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.204490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.606734 (E_RNA) where: Base-Base interactions energy: -531.264 where: short stacking energy: -215.112 Base-Backbone interact. energy: -1.254 local terms energy: -188.089166 where: bonds (distance) C4'-P energy: -32.469 bonds (distance) P-C4' energy: -37.861 flat angles C4'-P-C4' energy: -48.963 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -45.476 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -688.004149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.004149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.953017 (E_RNA) where: Base-Base interactions energy: -500.712 where: short stacking energy: -175.477 Base-Backbone interact. energy: -0.640 local terms energy: -187.601650 where: bonds (distance) C4'-P energy: -40.693 bonds (distance) P-C4' energy: -32.713 flat angles C4'-P-C4' energy: -42.872 flat angles P-C4'-P energy: -33.804 tors. eta vs tors. theta energy: -37.520 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -657.708820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.708820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.204749 (E_RNA) where: Base-Base interactions energy: -487.595 where: short stacking energy: -194.771 Base-Backbone interact. energy: -0.775 local terms energy: -169.834259 where: bonds (distance) C4'-P energy: -21.260 bonds (distance) P-C4' energy: -45.637 flat angles C4'-P-C4' energy: -34.803 flat angles P-C4'-P energy: -36.841 tors. eta vs tors. theta energy: -31.293 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -888.504065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.504065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.171950 (E_RNA) where: Base-Base interactions energy: -623.300 where: short stacking energy: -257.591 Base-Backbone interact. energy: -1.186 local terms energy: -265.685568 where: bonds (distance) C4'-P energy: -51.146 bonds (distance) P-C4' energy: -46.257 flat angles C4'-P-C4' energy: -56.636 flat angles P-C4'-P energy: -37.761 tors. eta vs tors. theta energy: -73.886 Dist. restrs. and SS energy: 1.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -873.745119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.745119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.075403 (E_RNA) where: Base-Base interactions energy: -618.765 where: short stacking energy: -251.951 Base-Backbone interact. energy: -0.534 local terms energy: -254.776908 where: bonds (distance) C4'-P energy: -45.245 bonds (distance) P-C4' energy: -50.868 flat angles C4'-P-C4' energy: -59.044 flat angles P-C4'-P energy: -28.507 tors. eta vs tors. theta energy: -71.112 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -853.341004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.341004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.790522 (E_RNA) where: Base-Base interactions energy: -612.097 where: short stacking energy: -255.377 Base-Backbone interact. energy: 1.068 local terms energy: -243.760930 where: bonds (distance) C4'-P energy: -37.064 bonds (distance) P-C4' energy: -49.637 flat angles C4'-P-C4' energy: -56.373 flat angles P-C4'-P energy: -34.329 tors. eta vs tors. theta energy: -66.357 Dist. restrs. and SS energy: 1.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -820.791872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.791872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.109833 (E_RNA) where: Base-Base interactions energy: -599.041 where: short stacking energy: -243.871 Base-Backbone interact. energy: -0.823 local terms energy: -222.245773 where: bonds (distance) C4'-P energy: -42.520 bonds (distance) P-C4' energy: -43.816 flat angles C4'-P-C4' energy: -49.653 flat angles P-C4'-P energy: -22.107 tors. eta vs tors. theta energy: -64.150 Dist. restrs. and SS energy: 1.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -805.324145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.324145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.093559 (E_RNA) where: Base-Base interactions energy: -586.480 where: short stacking energy: -246.769 Base-Backbone interact. energy: -1.651 local terms energy: -217.963096 where: bonds (distance) C4'-P energy: -43.436 bonds (distance) P-C4' energy: -34.048 flat angles C4'-P-C4' energy: -45.938 flat angles P-C4'-P energy: -29.788 tors. eta vs tors. theta energy: -64.753 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -776.942380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.942380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.254280 (E_RNA) where: Base-Base interactions energy: -552.250 where: short stacking energy: -207.511 Base-Backbone interact. energy: 2.097 local terms energy: -229.101624 where: bonds (distance) C4'-P energy: -42.367 bonds (distance) P-C4' energy: -46.133 flat angles C4'-P-C4' energy: -48.384 flat angles P-C4'-P energy: -35.680 tors. eta vs tors. theta energy: -56.537 Dist. restrs. and SS energy: 2.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -724.330086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.330086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.725883 (E_RNA) where: Base-Base interactions energy: -535.155 where: short stacking energy: -205.490 Base-Backbone interact. energy: 0.486 local terms energy: -190.056715 where: bonds (distance) C4'-P energy: -37.397 bonds (distance) P-C4' energy: -37.957 flat angles C4'-P-C4' energy: -43.803 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -47.172 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -717.090973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.090973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.268903 (E_RNA) where: Base-Base interactions energy: -510.629 where: short stacking energy: -206.576 Base-Backbone interact. energy: -0.620 local terms energy: -206.020018 where: bonds (distance) C4'-P energy: -42.947 bonds (distance) P-C4' energy: -32.532 flat angles C4'-P-C4' energy: -43.393 flat angles P-C4'-P energy: -35.162 tors. eta vs tors. theta energy: -51.985 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -693.492871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.492871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.000189 (E_RNA) where: Base-Base interactions energy: -500.252 where: short stacking energy: -209.273 Base-Backbone interact. energy: 0.106 local terms energy: -193.854147 where: bonds (distance) C4'-P energy: -36.021 bonds (distance) P-C4' energy: -33.632 flat angles C4'-P-C4' energy: -38.903 flat angles P-C4'-P energy: -31.253 tors. eta vs tors. theta energy: -54.044 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -682.638661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.638661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.014172 (E_RNA) where: Base-Base interactions energy: -479.185 where: short stacking energy: -184.453 Base-Backbone interact. energy: -1.991 local terms energy: -201.838323 where: bonds (distance) C4'-P energy: -48.004 bonds (distance) P-C4' energy: -46.707 flat angles C4'-P-C4' energy: -36.883 flat angles P-C4'-P energy: -27.517 tors. eta vs tors. theta energy: -42.727 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -904.443906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.443906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.220242 (E_RNA) where: Base-Base interactions energy: -632.198 where: short stacking energy: -266.146 Base-Backbone interact. energy: -1.735 local terms energy: -272.287120 where: bonds (distance) C4'-P energy: -53.163 bonds (distance) P-C4' energy: -52.183 flat angles C4'-P-C4' energy: -59.094 flat angles P-C4'-P energy: -34.157 tors. eta vs tors. theta energy: -73.690 Dist. restrs. and SS energy: 1.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -870.782243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.782243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.143061 (E_RNA) where: Base-Base interactions energy: -610.875 where: short stacking energy: -254.835 Base-Backbone interact. energy: -0.996 local terms energy: -259.271572 where: bonds (distance) C4'-P energy: -45.440 bonds (distance) P-C4' energy: -55.066 flat angles C4'-P-C4' energy: -56.829 flat angles P-C4'-P energy: -39.220 tors. eta vs tors. theta energy: -62.716 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -860.254697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.254697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.523424 (E_RNA) where: Base-Base interactions energy: -621.032 where: short stacking energy: -261.354 Base-Backbone interact. energy: 0.284 local terms energy: -240.774958 where: bonds (distance) C4'-P energy: -42.462 bonds (distance) P-C4' energy: -39.068 flat angles C4'-P-C4' energy: -51.166 flat angles P-C4'-P energy: -38.119 tors. eta vs tors. theta energy: -69.960 Dist. restrs. and SS energy: 1.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -803.650992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.650992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.353059 (E_RNA) where: Base-Base interactions energy: -585.155 where: short stacking energy: -237.900 Base-Backbone interact. energy: -1.508 local terms energy: -218.690517 where: bonds (distance) C4'-P energy: -36.730 bonds (distance) P-C4' energy: -49.676 flat angles C4'-P-C4' energy: -46.055 flat angles P-C4'-P energy: -27.286 tors. eta vs tors. theta energy: -58.944 Dist. restrs. and SS energy: 1.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -838.127936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.127936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.470238 (E_RNA) where: Base-Base interactions energy: -598.360 where: short stacking energy: -243.725 Base-Backbone interact. energy: -1.477 local terms energy: -238.633287 where: bonds (distance) C4'-P energy: -50.152 bonds (distance) P-C4' energy: -44.233 flat angles C4'-P-C4' energy: -41.775 flat angles P-C4'-P energy: -35.154 tors. eta vs tors. theta energy: -67.319 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -770.936500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.936500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.942721 (E_RNA) where: Base-Base interactions energy: -556.990 where: short stacking energy: -233.824 Base-Backbone interact. energy: -0.013 local terms energy: -214.940039 where: bonds (distance) C4'-P energy: -44.468 bonds (distance) P-C4' energy: -36.282 flat angles C4'-P-C4' energy: -49.732 flat angles P-C4'-P energy: -27.290 tors. eta vs tors. theta energy: -57.169 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -757.404938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.404938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.374168 (E_RNA) where: Base-Base interactions energy: -549.745 where: short stacking energy: -216.591 Base-Backbone interact. energy: 2.412 local terms energy: -211.041219 where: bonds (distance) C4'-P energy: -37.850 bonds (distance) P-C4' energy: -39.088 flat angles C4'-P-C4' energy: -46.573 flat angles P-C4'-P energy: -32.191 tors. eta vs tors. theta energy: -55.339 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -706.881207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.881207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.397701 (E_RNA) where: Base-Base interactions energy: -522.105 where: short stacking energy: -206.837 Base-Backbone interact. energy: -0.869 local terms energy: -184.423533 where: bonds (distance) C4'-P energy: -33.307 bonds (distance) P-C4' energy: -45.708 flat angles C4'-P-C4' energy: -36.150 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -46.910 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -671.954104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.954104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.203359 (E_RNA) where: Base-Base interactions energy: -470.286 where: short stacking energy: -193.443 Base-Backbone interact. energy: -1.652 local terms energy: -201.265017 where: bonds (distance) C4'-P energy: -41.950 bonds (distance) P-C4' energy: -41.001 flat angles C4'-P-C4' energy: -46.716 flat angles P-C4'-P energy: -24.271 tors. eta vs tors. theta energy: -47.326 Dist. restrs. and SS energy: 1.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -688.629156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.629156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.113343 (E_RNA) where: Base-Base interactions energy: -498.128 where: short stacking energy: -202.391 Base-Backbone interact. energy: -1.410 local terms energy: -189.576063 where: bonds (distance) C4'-P energy: -36.711 bonds (distance) P-C4' energy: -26.242 flat angles C4'-P-C4' energy: -46.832 flat angles P-C4'-P energy: -31.495 tors. eta vs tors. theta energy: -48.296 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -901.500636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.500636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.780191 (E_RNA) where: Base-Base interactions energy: -626.710 where: short stacking energy: -259.290 Base-Backbone interact. energy: -1.672 local terms energy: -273.398788 where: bonds (distance) C4'-P energy: -49.505 bonds (distance) P-C4' energy: -50.554 flat angles C4'-P-C4' energy: -57.613 flat angles P-C4'-P energy: -42.147 tors. eta vs tors. theta energy: -73.579 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -882.048898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.048898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.060593 (E_RNA) where: Base-Base interactions energy: -625.127 where: short stacking energy: -272.149 Base-Backbone interact. energy: 0.696 local terms energy: -258.629884 where: bonds (distance) C4'-P energy: -48.360 bonds (distance) P-C4' energy: -47.301 flat angles C4'-P-C4' energy: -53.894 flat angles P-C4'-P energy: -32.260 tors. eta vs tors. theta energy: -76.816 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -842.469390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.469390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.556384 (E_RNA) where: Base-Base interactions energy: -593.941 where: short stacking energy: -250.342 Base-Backbone interact. energy: 1.730 local terms energy: -251.345071 where: bonds (distance) C4'-P energy: -47.041 bonds (distance) P-C4' energy: -47.912 flat angles C4'-P-C4' energy: -54.480 flat angles P-C4'-P energy: -33.394 tors. eta vs tors. theta energy: -68.519 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -814.954003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.954003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.145716 (E_RNA) where: Base-Base interactions energy: -574.674 where: short stacking energy: -231.394 Base-Backbone interact. energy: -1.056 local terms energy: -239.416489 where: bonds (distance) C4'-P energy: -44.215 bonds (distance) P-C4' energy: -51.818 flat angles C4'-P-C4' energy: -47.831 flat angles P-C4'-P energy: -37.384 tors. eta vs tors. theta energy: -58.168 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -814.591607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.591607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.007565 (E_RNA) where: Base-Base interactions energy: -584.586 where: short stacking energy: -252.189 Base-Backbone interact. energy: -0.877 local terms energy: -229.545080 where: bonds (distance) C4'-P energy: -44.072 bonds (distance) P-C4' energy: -43.566 flat angles C4'-P-C4' energy: -52.267 flat angles P-C4'-P energy: -25.629 tors. eta vs tors. theta energy: -64.011 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -753.338537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.338537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.608463 (E_RNA) where: Base-Base interactions energy: -531.854 where: short stacking energy: -209.309 Base-Backbone interact. energy: -1.308 local terms energy: -220.446672 where: bonds (distance) C4'-P energy: -40.421 bonds (distance) P-C4' energy: -41.126 flat angles C4'-P-C4' energy: -52.405 flat angles P-C4'-P energy: -31.135 tors. eta vs tors. theta energy: -55.360 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -775.471507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.471507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.244195 (E_RNA) where: Base-Base interactions energy: -548.197 where: short stacking energy: -225.220 Base-Backbone interact. energy: -1.883 local terms energy: -226.164349 where: bonds (distance) C4'-P energy: -33.616 bonds (distance) P-C4' energy: -41.243 flat angles C4'-P-C4' energy: -57.153 flat angles P-C4'-P energy: -30.317 tors. eta vs tors. theta energy: -63.834 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -742.493321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.493321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.854355 (E_RNA) where: Base-Base interactions energy: -529.374 where: short stacking energy: -227.564 Base-Backbone interact. energy: -0.900 local terms energy: -212.580368 where: bonds (distance) C4'-P energy: -39.476 bonds (distance) P-C4' energy: -36.447 flat angles C4'-P-C4' energy: -53.308 flat angles P-C4'-P energy: -22.299 tors. eta vs tors. theta energy: -61.051 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -684.250429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.250429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.525152 (E_RNA) where: Base-Base interactions energy: -502.150 where: short stacking energy: -195.583 Base-Backbone interact. energy: -0.969 local terms energy: -182.406510 where: bonds (distance) C4'-P energy: -37.709 bonds (distance) P-C4' energy: -44.904 flat angles C4'-P-C4' energy: -36.842 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -41.555 Dist. restrs. and SS energy: 1.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -701.243739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.243739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.334104 (E_RNA) where: Base-Base interactions energy: -491.144 where: short stacking energy: -206.859 Base-Backbone interact. energy: -0.560 local terms energy: -210.630073 where: bonds (distance) C4'-P energy: -36.896 bonds (distance) P-C4' energy: -51.197 flat angles C4'-P-C4' energy: -47.591 flat angles P-C4'-P energy: -27.257 tors. eta vs tors. theta energy: -47.689 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -888.773711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.773711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.009970 (E_RNA) where: Base-Base interactions energy: -638.870 where: short stacking energy: -255.261 Base-Backbone interact. energy: -1.280 local terms energy: -248.859253 where: bonds (distance) C4'-P energy: -48.488 bonds (distance) P-C4' energy: -54.120 flat angles C4'-P-C4' energy: -50.380 flat angles P-C4'-P energy: -27.910 tors. eta vs tors. theta energy: -67.961 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -861.279608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.279608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.982383 (E_RNA) where: Base-Base interactions energy: -608.001 where: short stacking energy: -245.590 Base-Backbone interact. energy: 0.129 local terms energy: -254.109563 where: bonds (distance) C4'-P energy: -45.816 bonds (distance) P-C4' energy: -55.095 flat angles C4'-P-C4' energy: -49.992 flat angles P-C4'-P energy: -34.034 tors. eta vs tors. theta energy: -69.171 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -853.640153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.640153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.685961 (E_RNA) where: Base-Base interactions energy: -605.132 where: short stacking energy: -242.035 Base-Backbone interact. energy: -0.091 local terms energy: -250.463292 where: bonds (distance) C4'-P energy: -49.488 bonds (distance) P-C4' energy: -49.088 flat angles C4'-P-C4' energy: -54.961 flat angles P-C4'-P energy: -33.235 tors. eta vs tors. theta energy: -63.691 Dist. restrs. and SS energy: 2.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -830.724298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.724298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.363997 (E_RNA) where: Base-Base interactions energy: -591.180 where: short stacking energy: -236.630 Base-Backbone interact. energy: -2.293 local terms energy: -237.890595 where: bonds (distance) C4'-P energy: -40.085 bonds (distance) P-C4' energy: -48.575 flat angles C4'-P-C4' energy: -52.553 flat angles P-C4'-P energy: -31.589 tors. eta vs tors. theta energy: -65.089 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -803.234427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.234427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.104200 (E_RNA) where: Base-Base interactions energy: -561.562 where: short stacking energy: -235.908 Base-Backbone interact. energy: 0.836 local terms energy: -243.377543 where: bonds (distance) C4'-P energy: -44.588 bonds (distance) P-C4' energy: -43.175 flat angles C4'-P-C4' energy: -58.189 flat angles P-C4'-P energy: -36.510 tors. eta vs tors. theta energy: -60.915 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -775.987976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.987976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.998357 (E_RNA) where: Base-Base interactions energy: -559.163 where: short stacking energy: -216.445 Base-Backbone interact. energy: -0.866 local terms energy: -217.969088 where: bonds (distance) C4'-P energy: -49.962 bonds (distance) P-C4' energy: -40.326 flat angles C4'-P-C4' energy: -44.158 flat angles P-C4'-P energy: -30.709 tors. eta vs tors. theta energy: -52.814 Dist. restrs. and SS energy: 2.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -756.023070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.023070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.903028 (E_RNA) where: Base-Base interactions energy: -531.127 where: short stacking energy: -221.541 Base-Backbone interact. energy: -1.170 local terms energy: -224.605893 where: bonds (distance) C4'-P energy: -46.648 bonds (distance) P-C4' energy: -41.520 flat angles C4'-P-C4' energy: -50.849 flat angles P-C4'-P energy: -28.422 tors. eta vs tors. theta energy: -57.168 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -708.642712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.642712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.166620 (E_RNA) where: Base-Base interactions energy: -516.264 where: short stacking energy: -214.115 Base-Backbone interact. energy: -0.742 local terms energy: -192.161154 where: bonds (distance) C4'-P energy: -46.502 bonds (distance) P-C4' energy: -31.755 flat angles C4'-P-C4' energy: -47.558 flat angles P-C4'-P energy: -20.425 tors. eta vs tors. theta energy: -45.921 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -691.056997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.056997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.302405 (E_RNA) where: Base-Base interactions energy: -498.932 where: short stacking energy: -196.781 Base-Backbone interact. energy: 0.826 local terms energy: -193.196105 where: bonds (distance) C4'-P energy: -34.122 bonds (distance) P-C4' energy: -42.751 flat angles C4'-P-C4' energy: -41.233 flat angles P-C4'-P energy: -33.085 tors. eta vs tors. theta energy: -42.006 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -667.349242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.349242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.561889 (E_RNA) where: Base-Base interactions energy: -484.699 where: short stacking energy: -189.715 Base-Backbone interact. energy: -2.004 local terms energy: -180.858564 where: bonds (distance) C4'-P energy: -24.800 bonds (distance) P-C4' energy: -40.758 flat angles C4'-P-C4' energy: -45.422 flat angles P-C4'-P energy: -29.146 tors. eta vs tors. theta energy: -40.733 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -909.603537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.603537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.265499 (E_RNA) where: Base-Base interactions energy: -632.603 where: short stacking energy: -265.957 Base-Backbone interact. energy: -0.137 local terms energy: -277.525041 where: bonds (distance) C4'-P energy: -47.587 bonds (distance) P-C4' energy: -53.223 flat angles C4'-P-C4' energy: -56.680 flat angles P-C4'-P energy: -44.763 tors. eta vs tors. theta energy: -75.271 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -855.177858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.177858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.401148 (E_RNA) where: Base-Base interactions energy: -608.048 where: short stacking energy: -262.825 Base-Backbone interact. energy: 0.238 local terms energy: -247.591737 where: bonds (distance) C4'-P energy: -48.146 bonds (distance) P-C4' energy: -49.735 flat angles C4'-P-C4' energy: -47.826 flat angles P-C4'-P energy: -30.119 tors. eta vs tors. theta energy: -71.766 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -852.133834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.133834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.489590 (E_RNA) where: Base-Base interactions energy: -597.568 where: short stacking energy: -261.075 Base-Backbone interact. energy: -0.469 local terms energy: -254.453378 where: bonds (distance) C4'-P energy: -49.599 bonds (distance) P-C4' energy: -43.713 flat angles C4'-P-C4' energy: -52.125 flat angles P-C4'-P energy: -37.232 tors. eta vs tors. theta energy: -71.784 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -819.100414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.100414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.372094 (E_RNA) where: Base-Base interactions energy: -577.162 where: short stacking energy: -248.195 Base-Backbone interact. energy: -1.171 local terms energy: -242.039045 where: bonds (distance) C4'-P energy: -33.093 bonds (distance) P-C4' energy: -50.021 flat angles C4'-P-C4' energy: -55.173 flat angles P-C4'-P energy: -38.356 tors. eta vs tors. theta energy: -65.397 Dist. restrs. and SS energy: 1.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -786.098111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.098111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.564113 (E_RNA) where: Base-Base interactions energy: -547.369 where: short stacking energy: -224.388 Base-Backbone interact. energy: -0.590 local terms energy: -238.605028 where: bonds (distance) C4'-P energy: -45.771 bonds (distance) P-C4' energy: -45.468 flat angles C4'-P-C4' energy: -54.484 flat angles P-C4'-P energy: -35.530 tors. eta vs tors. theta energy: -57.352 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -773.052263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.052263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.903378 (E_RNA) where: Base-Base interactions energy: -526.714 where: short stacking energy: -223.764 Base-Backbone interact. energy: 1.454 local terms energy: -248.642596 where: bonds (distance) C4'-P energy: -47.809 bonds (distance) P-C4' energy: -43.714 flat angles C4'-P-C4' energy: -52.075 flat angles P-C4'-P energy: -41.724 tors. eta vs tors. theta energy: -63.321 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -739.502015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.502015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.385837 (E_RNA) where: Base-Base interactions energy: -540.063 where: short stacking energy: -214.630 Base-Backbone interact. energy: -1.296 local terms energy: -199.026723 where: bonds (distance) C4'-P energy: -41.854 bonds (distance) P-C4' energy: -33.683 flat angles C4'-P-C4' energy: -46.007 flat angles P-C4'-P energy: -19.122 tors. eta vs tors. theta energy: -58.361 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -710.452516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.452516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.987121 (E_RNA) where: Base-Base interactions energy: -508.374 where: short stacking energy: -194.219 Base-Backbone interact. energy: -1.586 local terms energy: -201.027189 where: bonds (distance) C4'-P energy: -46.983 bonds (distance) P-C4' energy: -39.371 flat angles C4'-P-C4' energy: -45.207 flat angles P-C4'-P energy: -26.227 tors. eta vs tors. theta energy: -43.241 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -681.123260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.123260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.421746 (E_RNA) where: Base-Base interactions energy: -491.643 where: short stacking energy: -191.777 Base-Backbone interact. energy: -0.345 local terms energy: -189.433074 where: bonds (distance) C4'-P energy: -42.410 bonds (distance) P-C4' energy: -43.751 flat angles C4'-P-C4' energy: -42.163 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -36.518 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -680.937357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.937357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.409401 (E_RNA) where: Base-Base interactions energy: -484.389 where: short stacking energy: -188.432 Base-Backbone interact. energy: 5.373 local terms energy: -202.392657 where: bonds (distance) C4'-P energy: -37.657 bonds (distance) P-C4' energy: -47.844 flat angles C4'-P-C4' energy: -43.588 flat angles P-C4'-P energy: -30.036 tors. eta vs tors. theta energy: -43.268 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -891.689709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.689709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.101192 (E_RNA) where: Base-Base interactions energy: -627.852 where: short stacking energy: -255.098 Base-Backbone interact. energy: -1.556 local terms energy: -262.693446 where: bonds (distance) C4'-P energy: -46.823 bonds (distance) P-C4' energy: -51.949 flat angles C4'-P-C4' energy: -51.569 flat angles P-C4'-P energy: -38.514 tors. eta vs tors. theta energy: -73.838 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -875.656635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.656635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.201941 (E_RNA) where: Base-Base interactions energy: -611.401 where: short stacking energy: -263.484 Base-Backbone interact. energy: 0.290 local terms energy: -265.091034 where: bonds (distance) C4'-P energy: -50.693 bonds (distance) P-C4' energy: -43.415 flat angles C4'-P-C4' energy: -57.817 flat angles P-C4'-P energy: -40.534 tors. eta vs tors. theta energy: -72.632 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -848.216695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.216695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.346991 (E_RNA) where: Base-Base interactions energy: -594.170 where: short stacking energy: -239.354 Base-Backbone interact. energy: -0.920 local terms energy: -253.257040 where: bonds (distance) C4'-P energy: -47.769 bonds (distance) P-C4' energy: -49.398 flat angles C4'-P-C4' energy: -54.851 flat angles P-C4'-P energy: -32.108 tors. eta vs tors. theta energy: -69.130 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -851.664401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.664401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.512708 (E_RNA) where: Base-Base interactions energy: -614.958 where: short stacking energy: -255.696 Base-Backbone interact. energy: 0.281 local terms energy: -238.835829 where: bonds (distance) C4'-P energy: -40.671 bonds (distance) P-C4' energy: -46.133 flat angles C4'-P-C4' energy: -49.367 flat angles P-C4'-P energy: -30.621 tors. eta vs tors. theta energy: -72.044 Dist. restrs. and SS energy: 1.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -791.834466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.834466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.017189 (E_RNA) where: Base-Base interactions energy: -570.489 where: short stacking energy: -229.002 Base-Backbone interact. energy: -0.630 local terms energy: -220.898253 where: bonds (distance) C4'-P energy: -39.916 bonds (distance) P-C4' energy: -50.336 flat angles C4'-P-C4' energy: -51.220 flat angles P-C4'-P energy: -24.055 tors. eta vs tors. theta energy: -55.372 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -785.163330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.163330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.642786 (E_RNA) where: Base-Base interactions energy: -548.712 where: short stacking energy: -226.916 Base-Backbone interact. energy: -1.130 local terms energy: -237.801005 where: bonds (distance) C4'-P energy: -40.432 bonds (distance) P-C4' energy: -47.649 flat angles C4'-P-C4' energy: -52.769 flat angles P-C4'-P energy: -34.927 tors. eta vs tors. theta energy: -62.023 Dist. restrs. and SS energy: 2.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -735.565606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.565606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.762018 (E_RNA) where: Base-Base interactions energy: -518.852 where: short stacking energy: -195.819 Base-Backbone interact. energy: -2.298 local terms energy: -215.611408 where: bonds (distance) C4'-P energy: -45.331 bonds (distance) P-C4' energy: -46.603 flat angles C4'-P-C4' energy: -41.865 flat angles P-C4'-P energy: -28.031 tors. eta vs tors. theta energy: -53.781 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -686.983172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.983172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.760439 (E_RNA) where: Base-Base interactions energy: -478.605 where: short stacking energy: -205.830 Base-Backbone interact. energy: 2.373 local terms energy: -211.528899 where: bonds (distance) C4'-P energy: -46.621 bonds (distance) P-C4' energy: -43.167 flat angles C4'-P-C4' energy: -46.180 flat angles P-C4'-P energy: -30.903 tors. eta vs tors. theta energy: -44.657 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -696.553935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.553935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.912431 (E_RNA) where: Base-Base interactions energy: -488.343 where: short stacking energy: -195.699 Base-Backbone interact. energy: -0.443 local terms energy: -208.126829 where: bonds (distance) C4'-P energy: -43.317 bonds (distance) P-C4' energy: -41.742 flat angles C4'-P-C4' energy: -42.747 flat angles P-C4'-P energy: -33.234 tors. eta vs tors. theta energy: -47.088 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -664.923989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.923989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.301555 (E_RNA) where: Base-Base interactions energy: -468.776 where: short stacking energy: -183.389 Base-Backbone interact. energy: 0.422 local terms energy: -196.948277 where: bonds (distance) C4'-P energy: -35.741 bonds (distance) P-C4' energy: -44.172 flat angles C4'-P-C4' energy: -42.628 flat angles P-C4'-P energy: -30.063 tors. eta vs tors. theta energy: -44.345 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -898.063124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.063124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.872952 (E_RNA) where: Base-Base interactions energy: -631.502 where: short stacking energy: -255.969 Base-Backbone interact. energy: -1.207 local terms energy: -266.163532 where: bonds (distance) C4'-P energy: -55.144 bonds (distance) P-C4' energy: -46.650 flat angles C4'-P-C4' energy: -53.800 flat angles P-C4'-P energy: -35.544 tors. eta vs tors. theta energy: -75.027 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -867.276956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.276956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.424822 (E_RNA) where: Base-Base interactions energy: -614.797 where: short stacking energy: -264.777 Base-Backbone interact. energy: -1.299 local terms energy: -252.329452 where: bonds (distance) C4'-P energy: -43.669 bonds (distance) P-C4' energy: -50.419 flat angles C4'-P-C4' energy: -55.816 flat angles P-C4'-P energy: -30.320 tors. eta vs tors. theta energy: -72.105 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -836.701965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.701965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.422207 (E_RNA) where: Base-Base interactions energy: -589.978 where: short stacking energy: -246.703 Base-Backbone interact. energy: -0.903 local terms energy: -246.541967 where: bonds (distance) C4'-P energy: -48.560 bonds (distance) P-C4' energy: -41.865 flat angles C4'-P-C4' energy: -54.466 flat angles P-C4'-P energy: -36.780 tors. eta vs tors. theta energy: -64.871 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -816.426422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.426422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.854545 (E_RNA) where: Base-Base interactions energy: -582.567 where: short stacking energy: -227.559 Base-Backbone interact. energy: -0.603 local terms energy: -233.684451 where: bonds (distance) C4'-P energy: -39.238 bonds (distance) P-C4' energy: -43.602 flat angles C4'-P-C4' energy: -54.808 flat angles P-C4'-P energy: -27.621 tors. eta vs tors. theta energy: -68.415 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -790.037287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.037287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.670544 (E_RNA) where: Base-Base interactions energy: -571.404 where: short stacking energy: -220.490 Base-Backbone interact. energy: -0.346 local terms energy: -218.920290 where: bonds (distance) C4'-P energy: -47.088 bonds (distance) P-C4' energy: -37.547 flat angles C4'-P-C4' energy: -42.450 flat angles P-C4'-P energy: -33.569 tors. eta vs tors. theta energy: -58.267 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -752.588149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.588149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.924613 (E_RNA) where: Base-Base interactions energy: -529.438 where: short stacking energy: -219.385 Base-Backbone interact. energy: -1.646 local terms energy: -223.840616 where: bonds (distance) C4'-P energy: -53.842 bonds (distance) P-C4' energy: -42.206 flat angles C4'-P-C4' energy: -47.943 flat angles P-C4'-P energy: -31.035 tors. eta vs tors. theta energy: -48.814 Dist. restrs. and SS energy: 2.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -730.607079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.607079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.440515 (E_RNA) where: Base-Base interactions energy: -514.955 where: short stacking energy: -215.038 Base-Backbone interact. energy: 3.263 local terms energy: -219.749499 where: bonds (distance) C4'-P energy: -49.214 bonds (distance) P-C4' energy: -52.681 flat angles C4'-P-C4' energy: -36.767 flat angles P-C4'-P energy: -31.780 tors. eta vs tors. theta energy: -49.306 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -719.157902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.157902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.703535 (E_RNA) where: Base-Base interactions energy: -514.422 where: short stacking energy: -216.464 Base-Backbone interact. energy: -1.493 local terms energy: -204.788843 where: bonds (distance) C4'-P energy: -42.162 bonds (distance) P-C4' energy: -33.879 flat angles C4'-P-C4' energy: -40.901 flat angles P-C4'-P energy: -36.666 tors. eta vs tors. theta energy: -51.181 Dist. restrs. and SS energy: 1.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -694.713391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.713391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.510259 (E_RNA) where: Base-Base interactions energy: -499.049 where: short stacking energy: -208.564 Base-Backbone interact. energy: 3.761 local terms energy: -200.222120 where: bonds (distance) C4'-P energy: -42.970 bonds (distance) P-C4' energy: -38.751 flat angles C4'-P-C4' energy: -41.780 flat angles P-C4'-P energy: -32.902 tors. eta vs tors. theta energy: -43.820 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -661.297075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.297075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.641968 (E_RNA) where: Base-Base interactions energy: -463.970 where: short stacking energy: -192.533 Base-Backbone interact. energy: -0.506 local terms energy: -198.165884 where: bonds (distance) C4'-P energy: -43.595 bonds (distance) P-C4' energy: -39.696 flat angles C4'-P-C4' energy: -43.863 flat angles P-C4'-P energy: -27.963 tors. eta vs tors. theta energy: -43.048 Dist. restrs. and SS energy: 1.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -891.669262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.669262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.542547 (E_RNA) where: Base-Base interactions energy: -630.235 where: short stacking energy: -255.441 Base-Backbone interact. energy: 0.039 local terms energy: -262.346202 where: bonds (distance) C4'-P energy: -51.763 bonds (distance) P-C4' energy: -52.324 flat angles C4'-P-C4' energy: -53.347 flat angles P-C4'-P energy: -32.914 tors. eta vs tors. theta energy: -71.998 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -860.752297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.752297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.059613 (E_RNA) where: Base-Base interactions energy: -601.016 where: short stacking energy: -267.522 Base-Backbone interact. energy: -0.325 local terms energy: -260.718621 where: bonds (distance) C4'-P energy: -49.333 bonds (distance) P-C4' energy: -47.289 flat angles C4'-P-C4' energy: -57.480 flat angles P-C4'-P energy: -37.427 tors. eta vs tors. theta energy: -69.190 Dist. restrs. and SS energy: 1.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -851.754216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.754216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.151975 (E_RNA) where: Base-Base interactions energy: -611.796 where: short stacking energy: -255.338 Base-Backbone interact. energy: 3.960 local terms energy: -245.316614 where: bonds (distance) C4'-P energy: -49.996 bonds (distance) P-C4' energy: -38.588 flat angles C4'-P-C4' energy: -55.102 flat angles P-C4'-P energy: -34.128 tors. eta vs tors. theta energy: -67.502 Dist. restrs. and SS energy: 1.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -814.089108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.089108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.190908 (E_RNA) where: Base-Base interactions energy: -569.738 where: short stacking energy: -235.700 Base-Backbone interact. energy: -0.949 local terms energy: -243.504239 where: bonds (distance) C4'-P energy: -44.216 bonds (distance) P-C4' energy: -45.124 flat angles C4'-P-C4' energy: -54.831 flat angles P-C4'-P energy: -33.129 tors. eta vs tors. theta energy: -66.203 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -803.210116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.210116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.619937 (E_RNA) where: Base-Base interactions energy: -574.407 where: short stacking energy: -242.240 Base-Backbone interact. energy: -0.996 local terms energy: -228.216373 where: bonds (distance) C4'-P energy: -45.436 bonds (distance) P-C4' energy: -39.081 flat angles C4'-P-C4' energy: -49.218 flat angles P-C4'-P energy: -33.926 tors. eta vs tors. theta energy: -60.555 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -736.489081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.489081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.157720 (E_RNA) where: Base-Base interactions energy: -498.461 where: short stacking energy: -214.285 Base-Backbone interact. energy: -1.426 local terms energy: -237.270252 where: bonds (distance) C4'-P energy: -46.926 bonds (distance) P-C4' energy: -50.573 flat angles C4'-P-C4' energy: -48.809 flat angles P-C4'-P energy: -32.270 tors. eta vs tors. theta energy: -58.693 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -729.669414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.669414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.483598 (E_RNA) where: Base-Base interactions energy: -537.843 where: short stacking energy: -203.272 Base-Backbone interact. energy: -1.911 local terms energy: -193.729865 where: bonds (distance) C4'-P energy: -29.879 bonds (distance) P-C4' energy: -33.100 flat angles C4'-P-C4' energy: -42.493 flat angles P-C4'-P energy: -32.499 tors. eta vs tors. theta energy: -55.759 Dist. restrs. and SS energy: 3.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -730.326901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.326901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.663593 (E_RNA) where: Base-Base interactions energy: -522.025 where: short stacking energy: -206.921 Base-Backbone interact. energy: -0.906 local terms energy: -207.732284 where: bonds (distance) C4'-P energy: -35.351 bonds (distance) P-C4' energy: -38.083 flat angles C4'-P-C4' energy: -52.677 flat angles P-C4'-P energy: -28.805 tors. eta vs tors. theta energy: -52.816 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -693.248785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.248785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.467597 (E_RNA) where: Base-Base interactions energy: -505.602 where: short stacking energy: -200.901 Base-Backbone interact. energy: -2.961 local terms energy: -184.904959 where: bonds (distance) C4'-P energy: -37.983 bonds (distance) P-C4' energy: -31.758 flat angles C4'-P-C4' energy: -43.713 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: -47.066 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -673.744830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.744830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.502252 (E_RNA) where: Base-Base interactions energy: -465.676 where: short stacking energy: -173.744 Base-Backbone interact. energy: 0.721 local terms energy: -209.547163 where: bonds (distance) C4'-P energy: -35.873 bonds (distance) P-C4' energy: -47.563 flat angles C4'-P-C4' energy: -50.602 flat angles P-C4'-P energy: -33.939 tors. eta vs tors. theta energy: -41.570 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -879.427883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.427883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.422226 (E_RNA) where: Base-Base interactions energy: -613.374 where: short stacking energy: -265.012 Base-Backbone interact. energy: -1.582 local terms energy: -265.467157 where: bonds (distance) C4'-P energy: -45.783 bonds (distance) P-C4' energy: -52.346 flat angles C4'-P-C4' energy: -56.701 flat angles P-C4'-P energy: -41.016 tors. eta vs tors. theta energy: -69.622 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -872.803667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.803667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.206046 (E_RNA) where: Base-Base interactions energy: -617.583 where: short stacking energy: -257.913 Base-Backbone interact. energy: -0.010 local terms energy: -256.612930 where: bonds (distance) C4'-P energy: -45.086 bonds (distance) P-C4' energy: -45.062 flat angles C4'-P-C4' energy: -59.559 flat angles P-C4'-P energy: -33.953 tors. eta vs tors. theta energy: -72.954 Dist. restrs. and SS energy: 1.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -846.788557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.788557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.105138 (E_RNA) where: Base-Base interactions energy: -604.017 where: short stacking energy: -245.656 Base-Backbone interact. energy: -1.409 local terms energy: -241.679584 where: bonds (distance) C4'-P energy: -46.024 bonds (distance) P-C4' energy: -43.459 flat angles C4'-P-C4' energy: -54.451 flat angles P-C4'-P energy: -30.760 tors. eta vs tors. theta energy: -66.985 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -822.081333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.081333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.305720 (E_RNA) where: Base-Base interactions energy: -579.514 where: short stacking energy: -241.940 Base-Backbone interact. energy: -0.394 local terms energy: -242.397489 where: bonds (distance) C4'-P energy: -43.394 bonds (distance) P-C4' energy: -44.542 flat angles C4'-P-C4' energy: -56.982 flat angles P-C4'-P energy: -36.754 tors. eta vs tors. theta energy: -60.727 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -795.863743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.863743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.002396 (E_RNA) where: Base-Base interactions energy: -571.948 where: short stacking energy: -224.531 Base-Backbone interact. energy: -2.240 local terms energy: -221.813531 where: bonds (distance) C4'-P energy: -42.868 bonds (distance) P-C4' energy: -48.422 flat angles C4'-P-C4' energy: -48.861 flat angles P-C4'-P energy: -34.033 tors. eta vs tors. theta energy: -47.630 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -756.297186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.297186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.000791 (E_RNA) where: Base-Base interactions energy: -530.185 where: short stacking energy: -220.290 Base-Backbone interact. energy: -0.220 local terms energy: -226.595740 where: bonds (distance) C4'-P energy: -38.720 bonds (distance) P-C4' energy: -46.110 flat angles C4'-P-C4' energy: -47.869 flat angles P-C4'-P energy: -38.295 tors. eta vs tors. theta energy: -55.602 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -721.146863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.146863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.152869 (E_RNA) where: Base-Base interactions energy: -514.954 where: short stacking energy: -208.144 Base-Backbone interact. energy: -0.888 local terms energy: -208.310228 where: bonds (distance) C4'-P energy: -36.188 bonds (distance) P-C4' energy: -44.532 flat angles C4'-P-C4' energy: -49.474 flat angles P-C4'-P energy: -31.768 tors. eta vs tors. theta energy: -46.349 Dist. restrs. and SS energy: 3.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -743.384701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.384701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.208277 (E_RNA) where: Base-Base interactions energy: -525.132 where: short stacking energy: -211.422 Base-Backbone interact. energy: -0.960 local terms energy: -218.116238 where: bonds (distance) C4'-P energy: -50.396 bonds (distance) P-C4' energy: -41.445 flat angles C4'-P-C4' energy: -48.425 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -57.165 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -684.200341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.200341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.925536 (E_RNA) where: Base-Base interactions energy: -483.663 where: short stacking energy: -197.851 Base-Backbone interact. energy: 0.305 local terms energy: -201.567438 where: bonds (distance) C4'-P energy: -39.589 bonds (distance) P-C4' energy: -37.419 flat angles C4'-P-C4' energy: -49.074 flat angles P-C4'-P energy: -33.222 tors. eta vs tors. theta energy: -42.263 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -678.500606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.500606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.879661 (E_RNA) where: Base-Base interactions energy: -479.788 where: short stacking energy: -188.932 Base-Backbone interact. energy: -0.962 local terms energy: -198.130229 where: bonds (distance) C4'-P energy: -39.671 bonds (distance) P-C4' energy: -40.971 flat angles C4'-P-C4' energy: -40.953 flat angles P-C4'-P energy: -32.263 tors. eta vs tors. theta energy: -44.271 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -897.258518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.258518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.015899 (E_RNA) where: Base-Base interactions energy: -624.129 where: short stacking energy: -262.417 Base-Backbone interact. energy: 0.429 local terms energy: -274.316467 where: bonds (distance) C4'-P energy: -53.533 bonds (distance) P-C4' energy: -47.717 flat angles C4'-P-C4' energy: -56.206 flat angles P-C4'-P energy: -46.189 tors. eta vs tors. theta energy: -70.672 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -874.340013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.340013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.031591 (E_RNA) where: Base-Base interactions energy: -621.304 where: short stacking energy: -259.676 Base-Backbone interact. energy: -1.732 local terms energy: -252.995345 where: bonds (distance) C4'-P energy: -43.141 bonds (distance) P-C4' energy: -47.966 flat angles C4'-P-C4' energy: -53.133 flat angles P-C4'-P energy: -38.340 tors. eta vs tors. theta energy: -70.415 Dist. restrs. and SS energy: 1.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -852.036413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.036413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.495402 (E_RNA) where: Base-Base interactions energy: -612.119 where: short stacking energy: -240.459 Base-Backbone interact. energy: -2.018 local terms energy: -238.358168 where: bonds (distance) C4'-P energy: -42.829 bonds (distance) P-C4' energy: -44.266 flat angles C4'-P-C4' energy: -50.593 flat angles P-C4'-P energy: -34.633 tors. eta vs tors. theta energy: -66.037 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -812.345679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.345679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.728070 (E_RNA) where: Base-Base interactions energy: -572.442 where: short stacking energy: -248.853 Base-Backbone interact. energy: 0.574 local terms energy: -240.860762 where: bonds (distance) C4'-P energy: -46.122 bonds (distance) P-C4' energy: -48.061 flat angles C4'-P-C4' energy: -46.152 flat angles P-C4'-P energy: -40.724 tors. eta vs tors. theta energy: -59.802 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -784.057928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.057928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.373735 (E_RNA) where: Base-Base interactions energy: -559.671 where: short stacking energy: -233.985 Base-Backbone interact. energy: -1.524 local terms energy: -223.178891 where: bonds (distance) C4'-P energy: -44.292 bonds (distance) P-C4' energy: -53.678 flat angles C4'-P-C4' energy: -41.767 flat angles P-C4'-P energy: -27.830 tors. eta vs tors. theta energy: -55.612 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -763.410606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.410606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.800265 (E_RNA) where: Base-Base interactions energy: -545.340 where: short stacking energy: -222.493 Base-Backbone interact. energy: 0.362 local terms energy: -221.822270 where: bonds (distance) C4'-P energy: -45.434 bonds (distance) P-C4' energy: -39.504 flat angles C4'-P-C4' energy: -49.115 flat angles P-C4'-P energy: -35.847 tors. eta vs tors. theta energy: -51.922 Dist. restrs. and SS energy: 3.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -726.424557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.424557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.508681 (E_RNA) where: Base-Base interactions energy: -520.691 where: short stacking energy: -208.113 Base-Backbone interact. energy: -0.001 local terms energy: -206.816999 where: bonds (distance) C4'-P energy: -37.893 bonds (distance) P-C4' energy: -43.376 flat angles C4'-P-C4' energy: -43.882 flat angles P-C4'-P energy: -30.889 tors. eta vs tors. theta energy: -50.776 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -723.230043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.230043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.708717 (E_RNA) where: Base-Base interactions energy: -527.071 where: short stacking energy: -197.704 Base-Backbone interact. energy: -1.068 local terms energy: -195.568911 where: bonds (distance) C4'-P energy: -36.719 bonds (distance) P-C4' energy: -42.452 flat angles C4'-P-C4' energy: -45.631 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -48.608 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -691.954202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.954202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.697983 (E_RNA) where: Base-Base interactions energy: -499.696 where: short stacking energy: -206.819 Base-Backbone interact. energy: -0.864 local terms energy: -192.138029 where: bonds (distance) C4'-P energy: -37.208 bonds (distance) P-C4' energy: -30.970 flat angles C4'-P-C4' energy: -50.309 flat angles P-C4'-P energy: -26.402 tors. eta vs tors. theta energy: -47.250 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -656.476074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.476074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.912023 (E_RNA) where: Base-Base interactions energy: -475.281 where: short stacking energy: -184.057 Base-Backbone interact. energy: 0.126 local terms energy: -186.756733 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -49.021 flat angles C4'-P-C4' energy: -46.508 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -43.164 Dist. restrs. and SS energy: 5.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -880.070118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.070118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.610558 (E_RNA) where: Base-Base interactions energy: -632.565 where: short stacking energy: -270.093 Base-Backbone interact. energy: -0.968 local terms energy: -247.077467 where: bonds (distance) C4'-P energy: -48.044 bonds (distance) P-C4' energy: -43.906 flat angles C4'-P-C4' energy: -45.429 flat angles P-C4'-P energy: -39.373 tors. eta vs tors. theta energy: -70.326 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -875.148626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.148626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.239914 (E_RNA) where: Base-Base interactions energy: -615.227 where: short stacking energy: -248.731 Base-Backbone interact. energy: -1.908 local terms energy: -259.105801 where: bonds (distance) C4'-P energy: -39.694 bonds (distance) P-C4' energy: -55.473 flat angles C4'-P-C4' energy: -56.534 flat angles P-C4'-P energy: -37.620 tors. eta vs tors. theta energy: -69.785 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -856.043524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.043524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.159127 (E_RNA) where: Base-Base interactions energy: -615.274 where: short stacking energy: -256.004 Base-Backbone interact. energy: -1.342 local terms energy: -240.543632 where: bonds (distance) C4'-P energy: -30.887 bonds (distance) P-C4' energy: -50.120 flat angles C4'-P-C4' energy: -53.736 flat angles P-C4'-P energy: -31.647 tors. eta vs tors. theta energy: -74.153 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -808.355359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.355359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.402994 (E_RNA) where: Base-Base interactions energy: -584.408 where: short stacking energy: -225.526 Base-Backbone interact. energy: -0.752 local terms energy: -224.243188 where: bonds (distance) C4'-P energy: -39.006 bonds (distance) P-C4' energy: -43.568 flat angles C4'-P-C4' energy: -46.412 flat angles P-C4'-P energy: -33.427 tors. eta vs tors. theta energy: -61.831 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -794.932930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.932930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.074196 (E_RNA) where: Base-Base interactions energy: -573.208 where: short stacking energy: -234.018 Base-Backbone interact. energy: -0.645 local terms energy: -224.221008 where: bonds (distance) C4'-P energy: -43.931 bonds (distance) P-C4' energy: -47.224 flat angles C4'-P-C4' energy: -43.540 flat angles P-C4'-P energy: -30.264 tors. eta vs tors. theta energy: -59.262 Dist. restrs. and SS energy: 3.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -799.927795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.927795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.251406 (E_RNA) where: Base-Base interactions energy: -563.420 where: short stacking energy: -213.117 Base-Backbone interact. energy: -0.176 local terms energy: -236.654993 where: bonds (distance) C4'-P energy: -37.233 bonds (distance) P-C4' energy: -47.165 flat angles C4'-P-C4' energy: -53.438 flat angles P-C4'-P energy: -36.060 tors. eta vs tors. theta energy: -62.760 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -756.999521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.999521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.359747 (E_RNA) where: Base-Base interactions energy: -549.627 where: short stacking energy: -221.595 Base-Backbone interact. energy: -0.135 local terms energy: -207.597851 where: bonds (distance) C4'-P energy: -38.140 bonds (distance) P-C4' energy: -38.892 flat angles C4'-P-C4' energy: -48.224 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -57.300 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -687.930465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.930465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.933835 (E_RNA) where: Base-Base interactions energy: -478.437 where: short stacking energy: -187.469 Base-Backbone interact. energy: -0.045 local terms energy: -210.451071 where: bonds (distance) C4'-P energy: -38.968 bonds (distance) P-C4' energy: -50.471 flat angles C4'-P-C4' energy: -41.001 flat angles P-C4'-P energy: -35.630 tors. eta vs tors. theta energy: -44.382 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -701.320684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.320684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.015805 (E_RNA) where: Base-Base interactions energy: -502.379 where: short stacking energy: -195.905 Base-Backbone interact. energy: -2.400 local terms energy: -197.236503 where: bonds (distance) C4'-P energy: -38.953 bonds (distance) P-C4' energy: -42.347 flat angles C4'-P-C4' energy: -43.215 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -48.207 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -689.235294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.235294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.765674 (E_RNA) where: Base-Base interactions energy: -502.836 where: short stacking energy: -194.474 Base-Backbone interact. energy: 3.926 local terms energy: -191.855411 where: bonds (distance) C4'-P energy: -29.609 bonds (distance) P-C4' energy: -35.596 flat angles C4'-P-C4' energy: -51.727 flat angles P-C4'-P energy: -34.018 tors. eta vs tors. theta energy: -40.906 Dist. restrs. and SS energy: 1.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -868.886394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.886394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.445623 (E_RNA) where: Base-Base interactions energy: -617.404 where: short stacking energy: -246.003 Base-Backbone interact. energy: 1.186 local terms energy: -253.227508 where: bonds (distance) C4'-P energy: -52.757 bonds (distance) P-C4' energy: -54.762 flat angles C4'-P-C4' energy: -48.867 flat angles P-C4'-P energy: -37.911 tors. eta vs tors. theta energy: -58.930 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -873.603073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.603073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.472596 (E_RNA) where: Base-Base interactions energy: -620.341 where: short stacking energy: -253.925 Base-Backbone interact. energy: -1.875 local terms energy: -252.256591 where: bonds (distance) C4'-P energy: -48.215 bonds (distance) P-C4' energy: -44.311 flat angles C4'-P-C4' energy: -54.288 flat angles P-C4'-P energy: -40.421 tors. eta vs tors. theta energy: -65.022 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -840.097034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.097034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.270495 (E_RNA) where: Base-Base interactions energy: -591.265 where: short stacking energy: -247.680 Base-Backbone interact. energy: -2.540 local terms energy: -246.464914 where: bonds (distance) C4'-P energy: -44.313 bonds (distance) P-C4' energy: -43.766 flat angles C4'-P-C4' energy: -51.719 flat angles P-C4'-P energy: -33.950 tors. eta vs tors. theta energy: -72.716 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -814.589541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.589541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.766684 (E_RNA) where: Base-Base interactions energy: -588.253 where: short stacking energy: -248.169 Base-Backbone interact. energy: 1.177 local terms energy: -228.691115 where: bonds (distance) C4'-P energy: -48.716 bonds (distance) P-C4' energy: -33.036 flat angles C4'-P-C4' energy: -53.431 flat angles P-C4'-P energy: -26.530 tors. eta vs tors. theta energy: -66.979 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -785.279589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.279589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.443177 (E_RNA) where: Base-Base interactions energy: -562.460 where: short stacking energy: -222.270 Base-Backbone interact. energy: -1.911 local terms energy: -224.071756 where: bonds (distance) C4'-P energy: -45.350 bonds (distance) P-C4' energy: -39.903 flat angles C4'-P-C4' energy: -49.170 flat angles P-C4'-P energy: -36.282 tors. eta vs tors. theta energy: -53.368 Dist. restrs. and SS energy: 3.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -780.550030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.550030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.041555 (E_RNA) where: Base-Base interactions energy: -548.612 where: short stacking energy: -226.259 Base-Backbone interact. energy: -0.593 local terms energy: -231.837191 where: bonds (distance) C4'-P energy: -46.141 bonds (distance) P-C4' energy: -47.672 flat angles C4'-P-C4' energy: -51.847 flat angles P-C4'-P energy: -29.450 tors. eta vs tors. theta energy: -56.727 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -762.621097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.621097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.514940 (E_RNA) where: Base-Base interactions energy: -543.363 where: short stacking energy: -218.696 Base-Backbone interact. energy: -0.825 local terms energy: -219.326855 where: bonds (distance) C4'-P energy: -44.544 bonds (distance) P-C4' energy: -41.746 flat angles C4'-P-C4' energy: -50.381 flat angles P-C4'-P energy: -28.008 tors. eta vs tors. theta energy: -54.648 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -714.093264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.093264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.974127 (E_RNA) where: Base-Base interactions energy: -515.243 where: short stacking energy: -196.736 Base-Backbone interact. energy: -1.272 local terms energy: -198.458696 where: bonds (distance) C4'-P energy: -37.219 bonds (distance) P-C4' energy: -37.473 flat angles C4'-P-C4' energy: -33.162 flat angles P-C4'-P energy: -35.821 tors. eta vs tors. theta energy: -54.784 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -702.659213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.659213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.643273 (E_RNA) where: Base-Base interactions energy: -483.002 where: short stacking energy: -189.210 Base-Backbone interact. energy: -1.065 local terms energy: -219.577033 where: bonds (distance) C4'-P energy: -44.576 bonds (distance) P-C4' energy: -45.503 flat angles C4'-P-C4' energy: -49.165 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -55.642 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -681.936700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.936700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.348970 (E_RNA) where: Base-Base interactions energy: -485.153 where: short stacking energy: -189.233 Base-Backbone interact. energy: -0.449 local terms energy: -196.747284 where: bonds (distance) C4'-P energy: -41.618 bonds (distance) P-C4' energy: -34.165 flat angles C4'-P-C4' energy: -45.120 flat angles P-C4'-P energy: -34.320 tors. eta vs tors. theta energy: -41.524 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -882.831634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.831634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.744706 (E_RNA) where: Base-Base interactions energy: -621.535 where: short stacking energy: -265.953 Base-Backbone interact. energy: 1.011 local terms energy: -263.220057 where: bonds (distance) C4'-P energy: -44.359 bonds (distance) P-C4' energy: -50.474 flat angles C4'-P-C4' energy: -56.331 flat angles P-C4'-P energy: -42.903 tors. eta vs tors. theta energy: -69.153 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -867.188491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.188491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.350640 (E_RNA) where: Base-Base interactions energy: -612.546 where: short stacking energy: -253.678 Base-Backbone interact. energy: -0.468 local terms energy: -255.336327 where: bonds (distance) C4'-P energy: -42.467 bonds (distance) P-C4' energy: -52.225 flat angles C4'-P-C4' energy: -55.509 flat angles P-C4'-P energy: -31.012 tors. eta vs tors. theta energy: -74.125 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -847.311858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.311858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.670873 (E_RNA) where: Base-Base interactions energy: -590.384 where: short stacking energy: -235.919 Base-Backbone interact. energy: -2.092 local terms energy: -256.195418 where: bonds (distance) C4'-P energy: -55.318 bonds (distance) P-C4' energy: -53.096 flat angles C4'-P-C4' energy: -51.077 flat angles P-C4'-P energy: -30.701 tors. eta vs tors. theta energy: -66.004 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -834.209375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.209375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.824648 (E_RNA) where: Base-Base interactions energy: -598.641 where: short stacking energy: -250.309 Base-Backbone interact. energy: -1.628 local terms energy: -234.555212 where: bonds (distance) C4'-P energy: -39.478 bonds (distance) P-C4' energy: -41.310 flat angles C4'-P-C4' energy: -52.686 flat angles P-C4'-P energy: -36.438 tors. eta vs tors. theta energy: -64.642 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -790.763208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.763208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.188639 (E_RNA) where: Base-Base interactions energy: -565.814 where: short stacking energy: -232.695 Base-Backbone interact. energy: 0.244 local terms energy: -225.618271 where: bonds (distance) C4'-P energy: -38.887 bonds (distance) P-C4' energy: -47.622 flat angles C4'-P-C4' energy: -41.968 flat angles P-C4'-P energy: -32.623 tors. eta vs tors. theta energy: -64.517 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -768.025433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.025433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.152417 (E_RNA) where: Base-Base interactions energy: -527.767 where: short stacking energy: -214.549 Base-Backbone interact. energy: 1.586 local terms energy: -244.971252 where: bonds (distance) C4'-P energy: -43.876 bonds (distance) P-C4' energy: -51.197 flat angles C4'-P-C4' energy: -50.616 flat angles P-C4'-P energy: -37.140 tors. eta vs tors. theta energy: -62.142 Dist. restrs. and SS energy: 3.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -762.647952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.647952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.825667 (E_RNA) where: Base-Base interactions energy: -547.097 where: short stacking energy: -235.951 Base-Backbone interact. energy: -1.729 local terms energy: -213.998795 where: bonds (distance) C4'-P energy: -29.895 bonds (distance) P-C4' energy: -35.177 flat angles C4'-P-C4' energy: -50.593 flat angles P-C4'-P energy: -38.382 tors. eta vs tors. theta energy: -59.951 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -720.777300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.777300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.351516 (E_RNA) where: Base-Base interactions energy: -513.554 where: short stacking energy: -210.255 Base-Backbone interact. energy: -0.086 local terms energy: -207.711648 where: bonds (distance) C4'-P energy: -37.620 bonds (distance) P-C4' energy: -47.903 flat angles C4'-P-C4' energy: -37.549 flat angles P-C4'-P energy: -34.262 tors. eta vs tors. theta energy: -50.378 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -706.211043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.211043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.374336 (E_RNA) where: Base-Base interactions energy: -500.518 where: short stacking energy: -204.316 Base-Backbone interact. energy: -0.838 local terms energy: -205.018698 where: bonds (distance) C4'-P energy: -41.724 bonds (distance) P-C4' energy: -38.371 flat angles C4'-P-C4' energy: -40.178 flat angles P-C4'-P energy: -30.389 tors. eta vs tors. theta energy: -54.357 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -697.579671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.579671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.906642 (E_RNA) where: Base-Base interactions energy: -515.560 where: short stacking energy: -195.400 Base-Backbone interact. energy: 0.705 local terms energy: -185.051533 where: bonds (distance) C4'-P energy: -35.719 bonds (distance) P-C4' energy: -45.337 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -50.189 Dist. restrs. and SS energy: 2.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -884.939320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.939320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.183611 (E_RNA) where: Base-Base interactions energy: -630.810 where: short stacking energy: -268.829 Base-Backbone interact. energy: -0.849 local terms energy: -253.524108 where: bonds (distance) C4'-P energy: -45.570 bonds (distance) P-C4' energy: -51.988 flat angles C4'-P-C4' energy: -47.734 flat angles P-C4'-P energy: -39.649 tors. eta vs tors. theta energy: -68.582 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -864.057696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.057696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.003742 (E_RNA) where: Base-Base interactions energy: -608.729 where: short stacking energy: -252.822 Base-Backbone interact. energy: -2.111 local terms energy: -254.163677 where: bonds (distance) C4'-P energy: -44.834 bonds (distance) P-C4' energy: -47.267 flat angles C4'-P-C4' energy: -57.506 flat angles P-C4'-P energy: -34.929 tors. eta vs tors. theta energy: -69.628 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -853.447609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.447609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.119192 (E_RNA) where: Base-Base interactions energy: -608.670 where: short stacking energy: -248.182 Base-Backbone interact. energy: 0.545 local terms energy: -246.993501 where: bonds (distance) C4'-P energy: -35.932 bonds (distance) P-C4' energy: -51.243 flat angles C4'-P-C4' energy: -51.401 flat angles P-C4'-P energy: -36.893 tors. eta vs tors. theta energy: -71.525 Dist. restrs. and SS energy: 1.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -831.335459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.335459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.952159 (E_RNA) where: Base-Base interactions energy: -574.681 where: short stacking energy: -242.182 Base-Backbone interact. energy: -0.074 local terms energy: -258.197505 where: bonds (distance) C4'-P energy: -42.366 bonds (distance) P-C4' energy: -52.504 flat angles C4'-P-C4' energy: -59.387 flat angles P-C4'-P energy: -38.980 tors. eta vs tors. theta energy: -64.961 Dist. restrs. and SS energy: 1.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -791.204712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.204712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.379383 (E_RNA) where: Base-Base interactions energy: -550.236 where: short stacking energy: -225.257 Base-Backbone interact. energy: -1.513 local terms energy: -239.630792 where: bonds (distance) C4'-P energy: -45.856 bonds (distance) P-C4' energy: -43.268 flat angles C4'-P-C4' energy: -47.953 flat angles P-C4'-P energy: -40.059 tors. eta vs tors. theta energy: -62.496 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -794.433886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.433886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.764417 (E_RNA) where: Base-Base interactions energy: -569.745 where: short stacking energy: -226.469 Base-Backbone interact. energy: 0.626 local terms energy: -225.645519 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -49.657 flat angles C4'-P-C4' energy: -51.667 flat angles P-C4'-P energy: -38.539 tors. eta vs tors. theta energy: -57.068 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -755.508596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.508596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.153881 (E_RNA) where: Base-Base interactions energy: -547.203 where: short stacking energy: -224.715 Base-Backbone interact. energy: -1.342 local terms energy: -210.609299 where: bonds (distance) C4'-P energy: -42.481 bonds (distance) P-C4' energy: -41.410 flat angles C4'-P-C4' energy: -39.711 flat angles P-C4'-P energy: -28.695 tors. eta vs tors. theta energy: -58.311 Dist. restrs. and SS energy: 3.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -732.930976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.930976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.854550 (E_RNA) where: Base-Base interactions energy: -522.673 where: short stacking energy: -204.868 Base-Backbone interact. energy: 2.429 local terms energy: -213.610669 where: bonds (distance) C4'-P energy: -32.255 bonds (distance) P-C4' energy: -53.051 flat angles C4'-P-C4' energy: -46.065 flat angles P-C4'-P energy: -27.919 tors. eta vs tors. theta energy: -54.321 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -690.313523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.313523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.890860 (E_RNA) where: Base-Base interactions energy: -494.757 where: short stacking energy: -203.588 Base-Backbone interact. energy: -0.247 local terms energy: -197.887577 where: bonds (distance) C4'-P energy: -35.599 bonds (distance) P-C4' energy: -45.903 flat angles C4'-P-C4' energy: -37.902 flat angles P-C4'-P energy: -28.298 tors. eta vs tors. theta energy: -50.186 Dist. restrs. and SS energy: 2.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -671.791097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.791097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.642400 (E_RNA) where: Base-Base interactions energy: -483.129 where: short stacking energy: -189.417 Base-Backbone interact. energy: 1.385 local terms energy: -190.898131 where: bonds (distance) C4'-P energy: -32.532 bonds (distance) P-C4' energy: -31.644 flat angles C4'-P-C4' energy: -46.028 flat angles P-C4'-P energy: -32.135 tors. eta vs tors. theta energy: -48.559 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -890.350937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.350937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.485468 (E_RNA) where: Base-Base interactions energy: -628.380 where: short stacking energy: -265.260 Base-Backbone interact. energy: -1.590 local terms energy: -260.514719 where: bonds (distance) C4'-P energy: -43.725 bonds (distance) P-C4' energy: -46.435 flat angles C4'-P-C4' energy: -57.418 flat angles P-C4'-P energy: -43.693 tors. eta vs tors. theta energy: -69.243 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -879.405098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.405098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.542142 (E_RNA) where: Base-Base interactions energy: -638.917 where: short stacking energy: -267.863 Base-Backbone interact. energy: 0.239 local terms energy: -241.863973 where: bonds (distance) C4'-P energy: -46.719 bonds (distance) P-C4' energy: -38.001 flat angles C4'-P-C4' energy: -52.674 flat angles P-C4'-P energy: -35.362 tors. eta vs tors. theta energy: -69.108 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -860.327715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.327715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.681141 (E_RNA) where: Base-Base interactions energy: -621.754 where: short stacking energy: -268.564 Base-Backbone interact. energy: -0.758 local terms energy: -239.169038 where: bonds (distance) C4'-P energy: -44.927 bonds (distance) P-C4' energy: -38.552 flat angles C4'-P-C4' energy: -51.554 flat angles P-C4'-P energy: -35.382 tors. eta vs tors. theta energy: -68.754 Dist. restrs. and SS energy: 1.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -856.606542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.606542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.457774 (E_RNA) where: Base-Base interactions energy: -598.072 where: short stacking energy: -251.677 Base-Backbone interact. energy: -2.539 local terms energy: -256.847304 where: bonds (distance) C4'-P energy: -55.761 bonds (distance) P-C4' energy: -48.548 flat angles C4'-P-C4' energy: -48.566 flat angles P-C4'-P energy: -37.258 tors. eta vs tors. theta energy: -66.715 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -820.774081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.774081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.253616 (E_RNA) where: Base-Base interactions energy: -576.662 where: short stacking energy: -243.261 Base-Backbone interact. energy: -2.385 local terms energy: -242.207529 where: bonds (distance) C4'-P energy: -38.216 bonds (distance) P-C4' energy: -46.645 flat angles C4'-P-C4' energy: -49.372 flat angles P-C4'-P energy: -36.064 tors. eta vs tors. theta energy: -71.910 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -778.430398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.430398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.055553 (E_RNA) where: Base-Base interactions energy: -556.485 where: short stacking energy: -233.585 Base-Backbone interact. energy: -0.236 local terms energy: -222.333852 where: bonds (distance) C4'-P energy: -37.160 bonds (distance) P-C4' energy: -45.342 flat angles C4'-P-C4' energy: -49.006 flat angles P-C4'-P energy: -29.677 tors. eta vs tors. theta energy: -61.149 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -732.786467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.786467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.223373 (E_RNA) where: Base-Base interactions energy: -538.069 where: short stacking energy: -223.107 Base-Backbone interact. energy: -1.257 local terms energy: -193.897837 where: bonds (distance) C4'-P energy: -35.848 bonds (distance) P-C4' energy: -32.162 flat angles C4'-P-C4' energy: -44.674 flat angles P-C4'-P energy: -31.652 tors. eta vs tors. theta energy: -49.561 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -720.097200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.097200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.807288 (E_RNA) where: Base-Base interactions energy: -526.422 where: short stacking energy: -213.635 Base-Backbone interact. energy: 0.577 local terms energy: -194.962413 where: bonds (distance) C4'-P energy: -33.946 bonds (distance) P-C4' energy: -45.636 flat angles C4'-P-C4' energy: -43.307 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -50.900 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -687.288075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.288075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.445265 (E_RNA) where: Base-Base interactions energy: -500.875 where: short stacking energy: -211.366 Base-Backbone interact. energy: -2.689 local terms energy: -183.881407 where: bonds (distance) C4'-P energy: -30.909 bonds (distance) P-C4' energy: -38.736 flat angles C4'-P-C4' energy: -38.306 flat angles P-C4'-P energy: -28.944 tors. eta vs tors. theta energy: -46.987 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -651.302082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.302082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.601616 (E_RNA) where: Base-Base interactions energy: -466.939 where: short stacking energy: -198.804 Base-Backbone interact. energy: -0.957 local terms energy: -184.705378 where: bonds (distance) C4'-P energy: -37.284 bonds (distance) P-C4' energy: -35.626 flat angles C4'-P-C4' energy: -44.005 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -43.693 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -893.597632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.597632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.183131 (E_RNA) where: Base-Base interactions energy: -633.308 where: short stacking energy: -263.242 Base-Backbone interact. energy: -1.195 local terms energy: -260.679390 where: bonds (distance) C4'-P energy: -40.753 bonds (distance) P-C4' energy: -49.110 flat angles C4'-P-C4' energy: -58.824 flat angles P-C4'-P energy: -36.653 tors. eta vs tors. theta energy: -75.339 Dist. restrs. and SS energy: 1.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -873.284506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.284506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.098235 (E_RNA) where: Base-Base interactions energy: -619.260 where: short stacking energy: -252.422 Base-Backbone interact. energy: -1.776 local terms energy: -253.062297 where: bonds (distance) C4'-P energy: -47.050 bonds (distance) P-C4' energy: -48.529 flat angles C4'-P-C4' energy: -56.675 flat angles P-C4'-P energy: -31.899 tors. eta vs tors. theta energy: -68.909 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -850.957222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.957222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.546519 (E_RNA) where: Base-Base interactions energy: -600.491 where: short stacking energy: -241.444 Base-Backbone interact. energy: -1.690 local terms energy: -249.365644 where: bonds (distance) C4'-P energy: -47.820 bonds (distance) P-C4' energy: -44.268 flat angles C4'-P-C4' energy: -59.468 flat angles P-C4'-P energy: -35.731 tors. eta vs tors. theta energy: -62.079 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -823.156989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.156989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.686640 (E_RNA) where: Base-Base interactions energy: -596.249 where: short stacking energy: -243.585 Base-Backbone interact. energy: -1.325 local terms energy: -226.111736 where: bonds (distance) C4'-P energy: -41.965 bonds (distance) P-C4' energy: -34.557 flat angles C4'-P-C4' energy: -53.561 flat angles P-C4'-P energy: -32.271 tors. eta vs tors. theta energy: -63.758 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -819.635044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.635044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.948680 (E_RNA) where: Base-Base interactions energy: -585.672 where: short stacking energy: -244.823 Base-Backbone interact. energy: -0.229 local terms energy: -235.048214 where: bonds (distance) C4'-P energy: -44.051 bonds (distance) P-C4' energy: -45.864 flat angles C4'-P-C4' energy: -49.203 flat angles P-C4'-P energy: -29.285 tors. eta vs tors. theta energy: -66.645 Dist. restrs. and SS energy: 1.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -778.204587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.204587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.659558 (E_RNA) where: Base-Base interactions energy: -551.869 where: short stacking energy: -211.493 Base-Backbone interact. energy: -0.817 local terms energy: -226.974352 where: bonds (distance) C4'-P energy: -47.763 bonds (distance) P-C4' energy: -45.471 flat angles C4'-P-C4' energy: -42.263 flat angles P-C4'-P energy: -28.616 tors. eta vs tors. theta energy: -62.861 Dist. restrs. and SS energy: 1.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -740.907463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.907463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.908292 (E_RNA) where: Base-Base interactions energy: -518.931 where: short stacking energy: -211.016 Base-Backbone interact. energy: -0.853 local terms energy: -223.123961 where: bonds (distance) C4'-P energy: -43.194 bonds (distance) P-C4' energy: -43.743 flat angles C4'-P-C4' energy: -47.553 flat angles P-C4'-P energy: -30.946 tors. eta vs tors. theta energy: -57.688 Dist. restrs. and SS energy: 2.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -700.282334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.282334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.263674 (E_RNA) where: Base-Base interactions energy: -503.766 where: short stacking energy: -213.009 Base-Backbone interact. energy: -1.528 local terms energy: -196.969601 where: bonds (distance) C4'-P energy: -35.965 bonds (distance) P-C4' energy: -42.595 flat angles C4'-P-C4' energy: -44.589 flat angles P-C4'-P energy: -27.869 tors. eta vs tors. theta energy: -45.951 Dist. restrs. and SS energy: 1.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -675.919778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.919778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.659039 (E_RNA) where: Base-Base interactions energy: -490.827 where: short stacking energy: -193.586 Base-Backbone interact. energy: 0.283 local terms energy: -187.115667 where: bonds (distance) C4'-P energy: -43.969 bonds (distance) P-C4' energy: -35.072 flat angles C4'-P-C4' energy: -34.984 flat angles P-C4'-P energy: -34.556 tors. eta vs tors. theta energy: -38.535 Dist. restrs. and SS energy: 1.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -655.341704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.341704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.194586 (E_RNA) where: Base-Base interactions energy: -480.498 where: short stacking energy: -195.519 Base-Backbone interact. energy: -0.459 local terms energy: -175.237269 where: bonds (distance) C4'-P energy: -39.849 bonds (distance) P-C4' energy: -31.880 flat angles C4'-P-C4' energy: -38.981 flat angles P-C4'-P energy: -23.651 tors. eta vs tors. theta energy: -40.877 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -874.546375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.546375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.594302 (E_RNA) where: Base-Base interactions energy: -620.672 where: short stacking energy: -269.665 Base-Backbone interact. energy: 0.603 local terms energy: -255.525156 where: bonds (distance) C4'-P energy: -37.750 bonds (distance) P-C4' energy: -54.478 flat angles C4'-P-C4' energy: -59.087 flat angles P-C4'-P energy: -36.371 tors. eta vs tors. theta energy: -67.839 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -882.410137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.410137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.106709 (E_RNA) where: Base-Base interactions energy: -619.766 where: short stacking energy: -265.129 Base-Backbone interact. energy: -2.760 local terms energy: -260.580231 where: bonds (distance) C4'-P energy: -49.531 bonds (distance) P-C4' energy: -46.136 flat angles C4'-P-C4' energy: -54.655 flat angles P-C4'-P energy: -35.501 tors. eta vs tors. theta energy: -74.756 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -840.304928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.304928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.240973 (E_RNA) where: Base-Base interactions energy: -583.824 where: short stacking energy: -234.820 Base-Backbone interact. energy: -0.489 local terms energy: -256.928229 where: bonds (distance) C4'-P energy: -51.388 bonds (distance) P-C4' energy: -43.987 flat angles C4'-P-C4' energy: -52.535 flat angles P-C4'-P energy: -43.638 tors. eta vs tors. theta energy: -65.381 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -820.112828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.112828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.686534 (E_RNA) where: Base-Base interactions energy: -579.269 where: short stacking energy: -243.646 Base-Backbone interact. energy: -1.743 local terms energy: -239.674039 where: bonds (distance) C4'-P energy: -47.258 bonds (distance) P-C4' energy: -44.630 flat angles C4'-P-C4' energy: -56.284 flat angles P-C4'-P energy: -29.358 tors. eta vs tors. theta energy: -62.145 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -799.095653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.095653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.992167 (E_RNA) where: Base-Base interactions energy: -564.190 where: short stacking energy: -234.934 Base-Backbone interact. energy: -0.777 local terms energy: -235.025692 where: bonds (distance) C4'-P energy: -43.862 bonds (distance) P-C4' energy: -48.483 flat angles C4'-P-C4' energy: -45.174 flat angles P-C4'-P energy: -31.255 tors. eta vs tors. theta energy: -66.251 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -779.765050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.765050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.996205 (E_RNA) where: Base-Base interactions energy: -540.864 where: short stacking energy: -229.340 Base-Backbone interact. energy: 0.459 local terms energy: -241.591346 where: bonds (distance) C4'-P energy: -42.912 bonds (distance) P-C4' energy: -54.814 flat angles C4'-P-C4' energy: -47.551 flat angles P-C4'-P energy: -32.042 tors. eta vs tors. theta energy: -64.274 Dist. restrs. and SS energy: 2.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -729.363260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.363260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.714425 (E_RNA) where: Base-Base interactions energy: -505.761 where: short stacking energy: -208.310 Base-Backbone interact. energy: -0.285 local terms energy: -223.667703 where: bonds (distance) C4'-P energy: -38.609 bonds (distance) P-C4' energy: -44.542 flat angles C4'-P-C4' energy: -53.652 flat angles P-C4'-P energy: -34.827 tors. eta vs tors. theta energy: -52.037 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -693.773234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.773234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.698052 (E_RNA) where: Base-Base interactions energy: -492.891 where: short stacking energy: -191.795 Base-Backbone interact. energy: -1.315 local terms energy: -202.491480 where: bonds (distance) C4'-P energy: -35.744 bonds (distance) P-C4' energy: -49.196 flat angles C4'-P-C4' energy: -43.521 flat angles P-C4'-P energy: -31.625 tors. eta vs tors. theta energy: -42.405 Dist. restrs. and SS energy: 2.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -647.332000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.332000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.481571 (E_RNA) where: Base-Base interactions energy: -462.392 where: short stacking energy: -182.176 Base-Backbone interact. energy: 0.642 local terms energy: -187.731217 where: bonds (distance) C4'-P energy: -31.246 bonds (distance) P-C4' energy: -45.122 flat angles C4'-P-C4' energy: -43.139 flat angles P-C4'-P energy: -27.507 tors. eta vs tors. theta energy: -40.718 Dist. restrs. and SS energy: 2.150 (S_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: 340 Temperature: 1.350000 Total energy: -671.769250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.769250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.873669 (E_RNA) where: Base-Base interactions energy: -484.366 where: short stacking energy: -192.418 Base-Backbone interact. energy: -1.495 local terms energy: -188.012806 where: bonds (distance) C4'-P energy: -42.953 bonds (distance) P-C4' energy: -36.428 flat angles C4'-P-C4' energy: -43.865 flat angles P-C4'-P energy: -17.826 tors. eta vs tors. theta energy: -46.941 Dist. restrs. and SS energy: 2.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -898.654940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.654940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.400819 (E_RNA) where: Base-Base interactions energy: -630.138 where: short stacking energy: -262.258 Base-Backbone interact. energy: -0.117 local terms energy: -269.145250 where: bonds (distance) C4'-P energy: -46.360 bonds (distance) P-C4' energy: -52.269 flat angles C4'-P-C4' energy: -57.909 flat angles P-C4'-P energy: -41.866 tors. eta vs tors. theta energy: -70.741 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -883.303151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.303151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.652535 (E_RNA) where: Base-Base interactions energy: -624.279 where: short stacking energy: -258.487 Base-Backbone interact. energy: -2.085 local terms energy: -257.288271 where: bonds (distance) C4'-P energy: -44.184 bonds (distance) P-C4' energy: -46.293 flat angles C4'-P-C4' energy: -56.184 flat angles P-C4'-P energy: -37.313 tors. eta vs tors. theta energy: -73.314 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -837.039281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.039281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.519323 (E_RNA) where: Base-Base interactions energy: -602.008 where: short stacking energy: -247.286 Base-Backbone interact. energy: -0.637 local terms energy: -234.875066 where: bonds (distance) C4'-P energy: -43.443 bonds (distance) P-C4' energy: -47.809 flat angles C4'-P-C4' energy: -47.593 flat angles P-C4'-P energy: -30.509 tors. eta vs tors. theta energy: -65.521 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -802.414487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.414487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.556448 (E_RNA) where: Base-Base interactions energy: -567.826 where: short stacking energy: -236.319 Base-Backbone interact. energy: 0.479 local terms energy: -237.209679 where: bonds (distance) C4'-P energy: -49.363 bonds (distance) P-C4' energy: -48.370 flat angles C4'-P-C4' energy: -45.435 flat angles P-C4'-P energy: -37.219 tors. eta vs tors. theta energy: -56.823 Dist. restrs. and SS energy: 2.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -795.801155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.801155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.323743 (E_RNA) where: Base-Base interactions energy: -580.019 where: short stacking energy: -251.602 Base-Backbone interact. energy: -0.699 local terms energy: -215.605946 where: bonds (distance) C4'-P energy: -42.084 bonds (distance) P-C4' energy: -35.377 flat angles C4'-P-C4' energy: -44.768 flat angles P-C4'-P energy: -29.582 tors. eta vs tors. theta energy: -63.795 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -740.470170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.470170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.920018 (E_RNA) where: Base-Base interactions energy: -535.184 where: short stacking energy: -212.928 Base-Backbone interact. energy: -0.398 local terms energy: -205.337067 where: bonds (distance) C4'-P energy: -40.448 bonds (distance) P-C4' energy: -38.441 flat angles C4'-P-C4' energy: -38.412 flat angles P-C4'-P energy: -28.875 tors. eta vs tors. theta energy: -59.162 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -750.082457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.082457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.235070 (E_RNA) where: Base-Base interactions energy: -552.557 where: short stacking energy: -215.824 Base-Backbone interact. energy: -0.853 local terms energy: -197.825048 where: bonds (distance) C4'-P energy: -34.591 bonds (distance) P-C4' energy: -40.968 flat angles C4'-P-C4' energy: -42.324 flat angles P-C4'-P energy: -32.027 tors. eta vs tors. theta energy: -47.915 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -730.487291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.487291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.821590 (E_RNA) where: Base-Base interactions energy: -526.994 where: short stacking energy: -213.577 Base-Backbone interact. energy: -0.443 local terms energy: -203.384761 where: bonds (distance) C4'-P energy: -32.454 bonds (distance) P-C4' energy: -45.157 flat angles C4'-P-C4' energy: -54.037 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -49.545 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -661.987644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.987644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.222825 (E_RNA) where: Base-Base interactions energy: -471.023 where: short stacking energy: -188.721 Base-Backbone interact. energy: 0.031 local terms energy: -195.230971 where: bonds (distance) C4'-P energy: -41.015 bonds (distance) P-C4' energy: -39.778 flat angles C4'-P-C4' energy: -42.800 flat angles P-C4'-P energy: -32.298 tors. eta vs tors. theta energy: -39.341 Dist. restrs. and SS energy: 4.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -661.945692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.945692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.702224 (E_RNA) where: Base-Base interactions energy: -466.137 where: short stacking energy: -187.617 Base-Backbone interact. energy: 0.036 local terms energy: -196.600635 where: bonds (distance) C4'-P energy: -31.449 bonds (distance) P-C4' energy: -42.204 flat angles C4'-P-C4' energy: -48.564 flat angles P-C4'-P energy: -30.748 tors. eta vs tors. theta energy: -43.636 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -892.887298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.887298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.100308 (E_RNA) where: Base-Base interactions energy: -633.465 where: short stacking energy: -261.952 Base-Backbone interact. energy: -0.563 local terms energy: -259.072431 where: bonds (distance) C4'-P energy: -44.132 bonds (distance) P-C4' energy: -48.632 flat angles C4'-P-C4' energy: -56.096 flat angles P-C4'-P energy: -38.045 tors. eta vs tors. theta energy: -72.167 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -877.845190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.845190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.856006 (E_RNA) where: Base-Base interactions energy: -629.592 where: short stacking energy: -261.005 Base-Backbone interact. energy: 0.872 local terms energy: -250.136614 where: bonds (distance) C4'-P energy: -44.255 bonds (distance) P-C4' energy: -39.217 flat angles C4'-P-C4' energy: -57.084 flat angles P-C4'-P energy: -40.001 tors. eta vs tors. theta energy: -69.579 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -822.321446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.321446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.002666 (E_RNA) where: Base-Base interactions energy: -570.694 where: short stacking energy: -249.667 Base-Backbone interact. energy: -0.886 local terms energy: -252.422842 where: bonds (distance) C4'-P energy: -48.205 bonds (distance) P-C4' energy: -45.209 flat angles C4'-P-C4' energy: -52.463 flat angles P-C4'-P energy: -40.318 tors. eta vs tors. theta energy: -66.228 Dist. restrs. and SS energy: 1.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -830.663240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.663240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.906301 (E_RNA) where: Base-Base interactions energy: -583.009 where: short stacking energy: -237.166 Base-Backbone interact. energy: 0.058 local terms energy: -247.955569 where: bonds (distance) C4'-P energy: -47.422 bonds (distance) P-C4' energy: -53.537 flat angles C4'-P-C4' energy: -48.511 flat angles P-C4'-P energy: -34.367 tors. eta vs tors. theta energy: -64.119 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -812.139329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.139329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.287153 (E_RNA) where: Base-Base interactions energy: -591.352 where: short stacking energy: -231.780 Base-Backbone interact. energy: -0.445 local terms energy: -220.490720 where: bonds (distance) C4'-P energy: -38.012 bonds (distance) P-C4' energy: -42.199 flat angles C4'-P-C4' energy: -55.298 flat angles P-C4'-P energy: -33.902 tors. eta vs tors. theta energy: -51.080 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -813.041268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.041268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.184461 (E_RNA) where: Base-Base interactions energy: -589.610 where: short stacking energy: -231.732 Base-Backbone interact. energy: -0.337 local terms energy: -223.237625 where: bonds (distance) C4'-P energy: -38.966 bonds (distance) P-C4' energy: -44.543 flat angles C4'-P-C4' energy: -50.683 flat angles P-C4'-P energy: -32.274 tors. eta vs tors. theta energy: -56.772 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -750.089875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.089875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.515561 (E_RNA) where: Base-Base interactions energy: -550.720 where: short stacking energy: -220.058 Base-Backbone interact. energy: -1.452 local terms energy: -198.343609 where: bonds (distance) C4'-P energy: -40.044 bonds (distance) P-C4' energy: -36.389 flat angles C4'-P-C4' energy: -48.248 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -53.395 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -712.673583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.673583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.104576 (E_RNA) where: Base-Base interactions energy: -502.801 where: short stacking energy: -194.949 Base-Backbone interact. energy: -0.768 local terms energy: -211.535862 where: bonds (distance) C4'-P energy: -37.369 bonds (distance) P-C4' energy: -50.122 flat angles C4'-P-C4' energy: -43.080 flat angles P-C4'-P energy: -28.509 tors. eta vs tors. theta energy: -52.457 Dist. restrs. and SS energy: 2.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -664.218338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.218338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.504515 (E_RNA) where: Base-Base interactions energy: -478.872 where: short stacking energy: -194.969 Base-Backbone interact. energy: -0.750 local terms energy: -191.881628 where: bonds (distance) C4'-P energy: -39.274 bonds (distance) P-C4' energy: -38.982 flat angles C4'-P-C4' energy: -44.186 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -46.472 Dist. restrs. and SS energy: 7.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -657.039275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.039275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.223566 (E_RNA) where: Base-Base interactions energy: -485.291 where: short stacking energy: -196.956 Base-Backbone interact. energy: -0.626 local terms energy: -172.306346 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -35.082 flat angles C4'-P-C4' energy: -42.494 flat angles P-C4'-P energy: -17.786 tors. eta vs tors. theta energy: -52.891 Dist. restrs. and SS energy: 1.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -898.950005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.950005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.881183 (E_RNA) where: Base-Base interactions energy: -627.338 where: short stacking energy: -268.908 Base-Backbone interact. energy: 2.628 local terms energy: -275.171351 where: bonds (distance) C4'-P energy: -47.946 bonds (distance) P-C4' energy: -50.941 flat angles C4'-P-C4' energy: -56.819 flat angles P-C4'-P energy: -44.981 tors. eta vs tors. theta energy: -74.484 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -887.923142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.923142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.128995 (E_RNA) where: Base-Base interactions energy: -613.925 where: short stacking energy: -259.310 Base-Backbone interact. energy: -1.016 local terms energy: -273.187523 where: bonds (distance) C4'-P energy: -57.334 bonds (distance) P-C4' energy: -51.874 flat angles C4'-P-C4' energy: -58.231 flat angles P-C4'-P energy: -38.700 tors. eta vs tors. theta energy: -67.049 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -840.848796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.848796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.732086 (E_RNA) where: Base-Base interactions energy: -588.706 where: short stacking energy: -245.968 Base-Backbone interact. energy: -1.395 local terms energy: -251.631720 where: bonds (distance) C4'-P energy: -48.404 bonds (distance) P-C4' energy: -48.882 flat angles C4'-P-C4' energy: -56.053 flat angles P-C4'-P energy: -33.164 tors. eta vs tors. theta energy: -65.129 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -821.595498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.595498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.136411 (E_RNA) where: Base-Base interactions energy: -576.252 where: short stacking energy: -236.684 Base-Backbone interact. energy: -1.269 local terms energy: -244.614911 where: bonds (distance) C4'-P energy: -47.300 bonds (distance) P-C4' energy: -43.342 flat angles C4'-P-C4' energy: -54.392 flat angles P-C4'-P energy: -37.377 tors. eta vs tors. theta energy: -62.204 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -816.267378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.267378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.477464 (E_RNA) where: Base-Base interactions energy: -583.477 where: short stacking energy: -248.584 Base-Backbone interact. energy: -1.270 local terms energy: -231.730319 where: bonds (distance) C4'-P energy: -36.567 bonds (distance) P-C4' energy: -48.726 flat angles C4'-P-C4' energy: -47.343 flat angles P-C4'-P energy: -32.926 tors. eta vs tors. theta energy: -66.169 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -788.170438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.170438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.085333 (E_RNA) where: Base-Base interactions energy: -569.382 where: short stacking energy: -218.750 Base-Backbone interact. energy: -0.831 local terms energy: -218.872296 where: bonds (distance) C4'-P energy: -38.358 bonds (distance) P-C4' energy: -46.659 flat angles C4'-P-C4' energy: -45.092 flat angles P-C4'-P energy: -32.904 tors. eta vs tors. theta energy: -55.859 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -722.931436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.931436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.374218 (E_RNA) where: Base-Base interactions energy: -516.215 where: short stacking energy: -204.800 Base-Backbone interact. energy: -1.616 local terms energy: -205.543399 where: bonds (distance) C4'-P energy: -38.134 bonds (distance) P-C4' energy: -36.119 flat angles C4'-P-C4' energy: -48.912 flat angles P-C4'-P energy: -34.402 tors. eta vs tors. theta energy: -47.975 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -723.898158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.898158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.013276 (E_RNA) where: Base-Base interactions energy: -509.646 where: short stacking energy: -209.138 Base-Backbone interact. energy: -1.471 local terms energy: -213.896788 where: bonds (distance) C4'-P energy: -39.812 bonds (distance) P-C4' energy: -39.298 flat angles C4'-P-C4' energy: -49.053 flat angles P-C4'-P energy: -30.224 tors. eta vs tors. theta energy: -55.510 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -671.952231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.952231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.794903 (E_RNA) where: Base-Base interactions energy: -457.009 where: short stacking energy: -174.292 Base-Backbone interact. energy: -0.464 local terms energy: -215.322094 where: bonds (distance) C4'-P energy: -43.676 bonds (distance) P-C4' energy: -45.370 flat angles C4'-P-C4' energy: -53.737 flat angles P-C4'-P energy: -32.149 tors. eta vs tors. theta energy: -40.390 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -686.286836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.286836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.293965 (E_RNA) where: Base-Base interactions energy: -491.747 where: short stacking energy: -202.859 Base-Backbone interact. energy: 0.963 local terms energy: -196.509648 where: bonds (distance) C4'-P energy: -41.665 bonds (distance) P-C4' energy: -37.907 flat angles C4'-P-C4' energy: -43.427 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -49.565 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -906.282709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.282709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.827942 (E_RNA) where: Base-Base interactions energy: -643.126 where: short stacking energy: -266.785 Base-Backbone interact. energy: 5.911 local terms energy: -269.612634 where: bonds (distance) C4'-P energy: -48.166 bonds (distance) P-C4' energy: -51.074 flat angles C4'-P-C4' energy: -54.221 flat angles P-C4'-P energy: -40.509 tors. eta vs tors. theta energy: -75.642 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -876.950354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.950354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.021739 (E_RNA) where: Base-Base interactions energy: -625.895 where: short stacking energy: -274.979 Base-Backbone interact. energy: 0.479 local terms energy: -252.605875 where: bonds (distance) C4'-P energy: -53.847 bonds (distance) P-C4' energy: -41.743 flat angles C4'-P-C4' energy: -51.325 flat angles P-C4'-P energy: -36.452 tors. eta vs tors. theta energy: -69.238 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -843.284555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.284555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.997308 (E_RNA) where: Base-Base interactions energy: -596.798 where: short stacking energy: -252.367 Base-Backbone interact. energy: -0.365 local terms energy: -246.833899 where: bonds (distance) C4'-P energy: -44.480 bonds (distance) P-C4' energy: -43.100 flat angles C4'-P-C4' energy: -56.004 flat angles P-C4'-P energy: -29.715 tors. eta vs tors. theta energy: -73.535 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -821.632148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.632148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.841389 (E_RNA) where: Base-Base interactions energy: -594.749 where: short stacking energy: -235.473 Base-Backbone interact. energy: -1.204 local terms energy: -225.888451 where: bonds (distance) C4'-P energy: -44.561 bonds (distance) P-C4' energy: -53.572 flat angles C4'-P-C4' energy: -43.731 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -64.679 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -814.809369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.809369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.111656 (E_RNA) where: Base-Base interactions energy: -582.599 where: short stacking energy: -226.955 Base-Backbone interact. energy: -0.547 local terms energy: -231.965246 where: bonds (distance) C4'-P energy: -36.371 bonds (distance) P-C4' energy: -49.541 flat angles C4'-P-C4' energy: -53.937 flat angles P-C4'-P energy: -34.480 tors. eta vs tors. theta energy: -57.636 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -764.750119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.750119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.142856 (E_RNA) where: Base-Base interactions energy: -554.930 where: short stacking energy: -210.821 Base-Backbone interact. energy: -0.843 local terms energy: -209.369530 where: bonds (distance) C4'-P energy: -38.633 bonds (distance) P-C4' energy: -43.015 flat angles C4'-P-C4' energy: -43.011 flat angles P-C4'-P energy: -31.614 tors. eta vs tors. theta energy: -53.095 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -734.538718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.538718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.283257 (E_RNA) where: Base-Base interactions energy: -529.934 where: short stacking energy: -209.057 Base-Backbone interact. energy: -2.272 local terms energy: -203.077276 where: bonds (distance) C4'-P energy: -37.374 bonds (distance) P-C4' energy: -39.434 flat angles C4'-P-C4' energy: -42.423 flat angles P-C4'-P energy: -31.428 tors. eta vs tors. theta energy: -52.418 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -719.267005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.267005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.879992 (E_RNA) where: Base-Base interactions energy: -506.501 where: short stacking energy: -187.585 Base-Backbone interact. energy: -0.791 local terms energy: -212.587411 where: bonds (distance) C4'-P energy: -45.471 bonds (distance) P-C4' energy: -44.498 flat angles C4'-P-C4' energy: -42.666 flat angles P-C4'-P energy: -33.805 tors. eta vs tors. theta energy: -46.149 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -687.614668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.614668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.864988 (E_RNA) where: Base-Base interactions energy: -484.082 where: short stacking energy: -190.533 Base-Backbone interact. energy: -1.823 local terms energy: -201.960100 where: bonds (distance) C4'-P energy: -48.644 bonds (distance) P-C4' energy: -35.330 flat angles C4'-P-C4' energy: -46.880 flat angles P-C4'-P energy: -25.113 tors. eta vs tors. theta energy: -45.993 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -688.305942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.305942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.613778 (E_RNA) where: Base-Base interactions energy: -494.341 where: short stacking energy: -195.823 Base-Backbone interact. energy: -1.001 local terms energy: -193.270916 where: bonds (distance) C4'-P energy: -48.941 bonds (distance) P-C4' energy: -38.890 flat angles C4'-P-C4' energy: -35.713 flat angles P-C4'-P energy: -28.234 tors. eta vs tors. theta energy: -41.492 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -911.601998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.601998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.241946 (E_RNA) where: Base-Base interactions energy: -639.546 where: short stacking energy: -267.043 Base-Backbone interact. energy: -1.504 local terms energy: -271.192620 where: bonds (distance) C4'-P energy: -46.210 bonds (distance) P-C4' energy: -52.589 flat angles C4'-P-C4' energy: -54.834 flat angles P-C4'-P energy: -40.359 tors. eta vs tors. theta energy: -77.201 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -864.289379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.289379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.957071 (E_RNA) where: Base-Base interactions energy: -606.170 where: short stacking energy: -241.628 Base-Backbone interact. energy: -1.219 local terms energy: -258.568290 where: bonds (distance) C4'-P energy: -48.028 bonds (distance) P-C4' energy: -46.309 flat angles C4'-P-C4' energy: -59.376 flat angles P-C4'-P energy: -42.568 tors. eta vs tors. theta energy: -62.288 Dist. restrs. and SS energy: 1.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -868.919016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.919016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.444833 (E_RNA) where: Base-Base interactions energy: -602.471 where: short stacking energy: -250.850 Base-Backbone interact. energy: -0.825 local terms energy: -267.149058 where: bonds (distance) C4'-P energy: -52.084 bonds (distance) P-C4' energy: -52.966 flat angles C4'-P-C4' energy: -56.742 flat angles P-C4'-P energy: -37.165 tors. eta vs tors. theta energy: -68.192 Dist. restrs. and SS energy: 1.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -849.355921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.355921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.504381 (E_RNA) where: Base-Base interactions energy: -601.285 where: short stacking energy: -243.958 Base-Backbone interact. energy: -1.624 local terms energy: -246.594548 where: bonds (distance) C4'-P energy: -40.101 bonds (distance) P-C4' energy: -47.035 flat angles C4'-P-C4' energy: -53.620 flat angles P-C4'-P energy: -37.835 tors. eta vs tors. theta energy: -68.004 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -808.593243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.593243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.888522 (E_RNA) where: Base-Base interactions energy: -570.266 where: short stacking energy: -222.369 Base-Backbone interact. energy: -0.451 local terms energy: -238.171209 where: bonds (distance) C4'-P energy: -48.009 bonds (distance) P-C4' energy: -44.960 flat angles C4'-P-C4' energy: -47.896 flat angles P-C4'-P energy: -29.932 tors. eta vs tors. theta energy: -67.375 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -752.754499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.754499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.163048 (E_RNA) where: Base-Base interactions energy: -548.313 where: short stacking energy: -235.304 Base-Backbone interact. energy: 1.909 local terms energy: -206.759205 where: bonds (distance) C4'-P energy: -33.865 bonds (distance) P-C4' energy: -45.884 flat angles C4'-P-C4' energy: -41.168 flat angles P-C4'-P energy: -26.485 tors. eta vs tors. theta energy: -59.357 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -756.011253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.011253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.485211 (E_RNA) where: Base-Base interactions energy: -547.983 where: short stacking energy: -213.388 Base-Backbone interact. energy: -1.874 local terms energy: -206.628582 where: bonds (distance) C4'-P energy: -27.533 bonds (distance) P-C4' energy: -39.951 flat angles C4'-P-C4' energy: -55.348 flat angles P-C4'-P energy: -32.292 tors. eta vs tors. theta energy: -51.504 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -744.575064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.575064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.055397 (E_RNA) where: Base-Base interactions energy: -534.127 where: short stacking energy: -227.482 Base-Backbone interact. energy: -0.761 local terms energy: -210.167157 where: bonds (distance) C4'-P energy: -30.330 bonds (distance) P-C4' energy: -45.482 flat angles C4'-P-C4' energy: -46.473 flat angles P-C4'-P energy: -27.212 tors. eta vs tors. theta energy: -60.671 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -673.845506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.845506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.028525 (E_RNA) where: Base-Base interactions energy: -481.562 where: short stacking energy: -196.436 Base-Backbone interact. energy: -1.104 local terms energy: -192.362193 where: bonds (distance) C4'-P energy: -37.871 bonds (distance) P-C4' energy: -33.027 flat angles C4'-P-C4' energy: -48.676 flat angles P-C4'-P energy: -25.458 tors. eta vs tors. theta energy: -47.330 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -667.202985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.202985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.556196 (E_RNA) where: Base-Base interactions energy: -500.108 where: short stacking energy: -202.301 Base-Backbone interact. energy: -0.354 local terms energy: -167.094508 where: bonds (distance) C4'-P energy: -35.258 bonds (distance) P-C4' energy: -36.997 flat angles C4'-P-C4' energy: -24.381 flat angles P-C4'-P energy: -27.087 tors. eta vs tors. theta energy: -43.371 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -898.115891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.115891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.839497 (E_RNA) where: Base-Base interactions energy: -628.786 where: short stacking energy: -261.592 Base-Backbone interact. energy: -4.880 local terms energy: -265.173429 where: bonds (distance) C4'-P energy: -49.034 bonds (distance) P-C4' energy: -47.403 flat angles C4'-P-C4' energy: -56.553 flat angles P-C4'-P energy: -42.896 tors. eta vs tors. theta energy: -69.287 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -873.063981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.063981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.404623 (E_RNA) where: Base-Base interactions energy: -621.447 where: short stacking energy: -274.892 Base-Backbone interact. energy: 1.419 local terms energy: -253.376103 where: bonds (distance) C4'-P energy: -45.513 bonds (distance) P-C4' energy: -44.895 flat angles C4'-P-C4' energy: -56.972 flat angles P-C4'-P energy: -32.692 tors. eta vs tors. theta energy: -73.305 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -838.423724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.423724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.553200 (E_RNA) where: Base-Base interactions energy: -600.641 where: short stacking energy: -252.232 Base-Backbone interact. energy: -1.293 local terms energy: -236.619076 where: bonds (distance) C4'-P energy: -40.903 bonds (distance) P-C4' energy: -42.454 flat angles C4'-P-C4' energy: -54.547 flat angles P-C4'-P energy: -25.948 tors. eta vs tors. theta energy: -72.766 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -827.313337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.313337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.129256 (E_RNA) where: Base-Base interactions energy: -589.496 where: short stacking energy: -243.040 Base-Backbone interact. energy: -0.817 local terms energy: -238.816223 where: bonds (distance) C4'-P energy: -34.592 bonds (distance) P-C4' energy: -54.680 flat angles C4'-P-C4' energy: -42.368 flat angles P-C4'-P energy: -41.001 tors. eta vs tors. theta energy: -66.175 Dist. restrs. and SS energy: 1.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -805.196529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.196529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.012468 (E_RNA) where: Base-Base interactions energy: -581.855 where: short stacking energy: -232.889 Base-Backbone interact. energy: -0.619 local terms energy: -223.538686 where: bonds (distance) C4'-P energy: -49.646 bonds (distance) P-C4' energy: -34.556 flat angles C4'-P-C4' energy: -48.081 flat angles P-C4'-P energy: -27.442 tors. eta vs tors. theta energy: -63.814 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -749.183963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.183963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.959453 (E_RNA) where: Base-Base interactions energy: -534.463 where: short stacking energy: -215.757 Base-Backbone interact. energy: -2.051 local terms energy: -213.445569 where: bonds (distance) C4'-P energy: -45.738 bonds (distance) P-C4' energy: -37.655 flat angles C4'-P-C4' energy: -50.037 flat angles P-C4'-P energy: -31.301 tors. eta vs tors. theta energy: -48.715 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -754.243967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.243967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.849580 (E_RNA) where: Base-Base interactions energy: -524.884 where: short stacking energy: -208.199 Base-Backbone interact. energy: -0.932 local terms energy: -231.034077 where: bonds (distance) C4'-P energy: -45.493 bonds (distance) P-C4' energy: -52.359 flat angles C4'-P-C4' energy: -47.947 flat angles P-C4'-P energy: -33.604 tors. eta vs tors. theta energy: -51.629 Dist. restrs. and SS energy: 2.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -714.921849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.921849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.726347 (E_RNA) where: Base-Base interactions energy: -525.626 where: short stacking energy: -215.460 Base-Backbone interact. energy: -1.545 local terms energy: -188.556007 where: bonds (distance) C4'-P energy: -34.007 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -47.827 flat angles P-C4'-P energy: -31.706 tors. eta vs tors. theta energy: -46.638 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -668.599504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.599504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.210660 (E_RNA) where: Base-Base interactions energy: -485.836 where: short stacking energy: -191.426 Base-Backbone interact. energy: -0.474 local terms energy: -182.899679 where: bonds (distance) C4'-P energy: -33.332 bonds (distance) P-C4' energy: -45.291 flat angles C4'-P-C4' energy: -42.570 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -40.771 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -702.970985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.970985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.038812 (E_RNA) where: Base-Base interactions energy: -503.463 where: short stacking energy: -209.173 Base-Backbone interact. energy: -1.596 local terms energy: -198.979979 where: bonds (distance) C4'-P energy: -41.044 bonds (distance) P-C4' energy: -23.826 flat angles C4'-P-C4' energy: -46.981 flat angles P-C4'-P energy: -32.476 tors. eta vs tors. theta energy: -54.653 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -895.201620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.201620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.671372 (E_RNA) where: Base-Base interactions energy: -627.817 where: short stacking energy: -261.964 Base-Backbone interact. energy: -0.349 local terms energy: -267.505036 where: bonds (distance) C4'-P energy: -43.847 bonds (distance) P-C4' energy: -52.700 flat angles C4'-P-C4' energy: -57.995 flat angles P-C4'-P energy: -40.004 tors. eta vs tors. theta energy: -72.958 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -876.109813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.109813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.893054 (E_RNA) where: Base-Base interactions energy: -612.043 where: short stacking energy: -256.653 Base-Backbone interact. energy: -0.179 local terms energy: -264.671295 where: bonds (distance) C4'-P energy: -43.047 bonds (distance) P-C4' energy: -50.116 flat angles C4'-P-C4' energy: -58.222 flat angles P-C4'-P energy: -44.269 tors. eta vs tors. theta energy: -69.017 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -877.028041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.028041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.619743 (E_RNA) where: Base-Base interactions energy: -617.098 where: short stacking energy: -271.406 Base-Backbone interact. energy: -0.522 local terms energy: -261.000054 where: bonds (distance) C4'-P energy: -42.858 bonds (distance) P-C4' energy: -51.175 flat angles C4'-P-C4' energy: -53.981 flat angles P-C4'-P energy: -39.553 tors. eta vs tors. theta energy: -73.433 Dist. restrs. and SS energy: 1.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -825.596767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.596767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.806453 (E_RNA) where: Base-Base interactions energy: -590.086 where: short stacking energy: -240.086 Base-Backbone interact. energy: -2.107 local terms energy: -233.613399 where: bonds (distance) C4'-P energy: -47.427 bonds (distance) P-C4' energy: -47.751 flat angles C4'-P-C4' energy: -42.637 flat angles P-C4'-P energy: -31.055 tors. eta vs tors. theta energy: -64.743 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -820.490745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.490745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.189212 (E_RNA) where: Base-Base interactions energy: -574.896 where: short stacking energy: -242.592 Base-Backbone interact. energy: -1.098 local terms energy: -245.194968 where: bonds (distance) C4'-P energy: -43.127 bonds (distance) P-C4' energy: -50.239 flat angles C4'-P-C4' energy: -53.737 flat angles P-C4'-P energy: -36.674 tors. eta vs tors. theta energy: -61.419 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -788.196198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.196198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.994468 (E_RNA) where: Base-Base interactions energy: -572.151 where: short stacking energy: -226.415 Base-Backbone interact. energy: -0.687 local terms energy: -216.156598 where: bonds (distance) C4'-P energy: -41.272 bonds (distance) P-C4' energy: -41.221 flat angles C4'-P-C4' energy: -46.676 flat angles P-C4'-P energy: -26.867 tors. eta vs tors. theta energy: -60.122 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -738.638146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.638146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.801875 (E_RNA) where: Base-Base interactions energy: -513.531 where: short stacking energy: -216.718 Base-Backbone interact. energy: -3.857 local terms energy: -221.414527 where: bonds (distance) C4'-P energy: -36.301 bonds (distance) P-C4' energy: -40.175 flat angles C4'-P-C4' energy: -46.656 flat angles P-C4'-P energy: -37.760 tors. eta vs tors. theta energy: -60.522 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -714.048735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.048735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.162844 (E_RNA) where: Base-Base interactions energy: -500.412 where: short stacking energy: -200.720 Base-Backbone interact. energy: -0.645 local terms energy: -215.105811 where: bonds (distance) C4'-P energy: -45.272 bonds (distance) P-C4' energy: -48.338 flat angles C4'-P-C4' energy: -41.778 flat angles P-C4'-P energy: -30.622 tors. eta vs tors. theta energy: -49.096 Dist. restrs. and SS energy: 2.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -671.484091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.484091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.984976 (E_RNA) where: Base-Base interactions energy: -474.782 where: short stacking energy: -178.226 Base-Backbone interact. energy: -1.144 local terms energy: -196.058562 where: bonds (distance) C4'-P energy: -36.416 bonds (distance) P-C4' energy: -41.860 flat angles C4'-P-C4' energy: -52.932 flat angles P-C4'-P energy: -26.260 tors. eta vs tors. theta energy: -38.590 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -665.283600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.283600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.977616 (E_RNA) where: Base-Base interactions energy: -498.059 where: short stacking energy: -200.389 Base-Backbone interact. energy: -2.025 local terms energy: -165.893255 where: bonds (distance) C4'-P energy: -30.016 bonds (distance) P-C4' energy: -27.783 flat angles C4'-P-C4' energy: -38.379 flat angles P-C4'-P energy: -29.680 tors. eta vs tors. theta energy: -40.034 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -878.893692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.893692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.434139 (E_RNA) where: Base-Base interactions energy: -623.305 where: short stacking energy: -248.767 Base-Backbone interact. energy: 3.080 local terms energy: -259.209512 where: bonds (distance) C4'-P energy: -48.247 bonds (distance) P-C4' energy: -53.770 flat angles C4'-P-C4' energy: -60.604 flat angles P-C4'-P energy: -30.652 tors. eta vs tors. theta energy: -65.936 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -875.394188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.394188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.311363 (E_RNA) where: Base-Base interactions energy: -618.318 where: short stacking energy: -255.702 Base-Backbone interact. energy: -1.082 local terms energy: -256.910762 where: bonds (distance) C4'-P energy: -49.729 bonds (distance) P-C4' energy: -52.508 flat angles C4'-P-C4' energy: -50.940 flat angles P-C4'-P energy: -35.838 tors. eta vs tors. theta energy: -67.896 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -874.098613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.098613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.107078 (E_RNA) where: Base-Base interactions energy: -613.428 where: short stacking energy: -272.408 Base-Backbone interact. energy: -0.782 local terms energy: -260.897470 where: bonds (distance) C4'-P energy: -46.320 bonds (distance) P-C4' energy: -44.001 flat angles C4'-P-C4' energy: -56.695 flat angles P-C4'-P energy: -35.643 tors. eta vs tors. theta energy: -78.238 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -821.219142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.219142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.272546 (E_RNA) where: Base-Base interactions energy: -599.594 where: short stacking energy: -239.359 Base-Backbone interact. energy: -1.502 local terms energy: -221.177453 where: bonds (distance) C4'-P energy: -31.135 bonds (distance) P-C4' energy: -34.895 flat angles C4'-P-C4' energy: -52.209 flat angles P-C4'-P energy: -36.641 tors. eta vs tors. theta energy: -66.298 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -822.312974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.312974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.345098 (E_RNA) where: Base-Base interactions energy: -581.804 where: short stacking energy: -226.075 Base-Backbone interact. energy: -0.162 local terms energy: -241.379385 where: bonds (distance) C4'-P energy: -44.360 bonds (distance) P-C4' energy: -37.807 flat angles C4'-P-C4' energy: -52.697 flat angles P-C4'-P energy: -42.908 tors. eta vs tors. theta energy: -63.607 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -777.867185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.867185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.130188 (E_RNA) where: Base-Base interactions energy: -556.773 where: short stacking energy: -233.508 Base-Backbone interact. energy: -0.628 local terms energy: -220.729567 where: bonds (distance) C4'-P energy: -39.837 bonds (distance) P-C4' energy: -46.403 flat angles C4'-P-C4' energy: -42.704 flat angles P-C4'-P energy: -31.053 tors. eta vs tors. theta energy: -60.732 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -730.104578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.104578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.386496 (E_RNA) where: Base-Base interactions energy: -528.605 where: short stacking energy: -224.106 Base-Backbone interact. energy: -0.554 local terms energy: -201.227385 where: bonds (distance) C4'-P energy: -37.543 bonds (distance) P-C4' energy: -44.945 flat angles C4'-P-C4' energy: -43.639 flat angles P-C4'-P energy: -25.763 tors. eta vs tors. theta energy: -49.337 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -723.507178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.507178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.382518 (E_RNA) where: Base-Base interactions energy: -515.733 where: short stacking energy: -199.790 Base-Backbone interact. energy: 0.475 local terms energy: -209.123912 where: bonds (distance) C4'-P energy: -36.894 bonds (distance) P-C4' energy: -35.981 flat angles C4'-P-C4' energy: -51.454 flat angles P-C4'-P energy: -33.870 tors. eta vs tors. theta energy: -50.925 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -688.193745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.193745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.811445 (E_RNA) where: Base-Base interactions energy: -491.537 where: short stacking energy: -197.434 Base-Backbone interact. energy: -0.497 local terms energy: -196.777381 where: bonds (distance) C4'-P energy: -32.596 bonds (distance) P-C4' energy: -39.241 flat angles C4'-P-C4' energy: -52.102 flat angles P-C4'-P energy: -26.481 tors. eta vs tors. theta energy: -46.357 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -654.600742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.600742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.266462 (E_RNA) where: Base-Base interactions energy: -467.878 where: short stacking energy: -181.369 Base-Backbone interact. energy: -0.393 local terms energy: -186.995909 where: bonds (distance) C4'-P energy: -32.395 bonds (distance) P-C4' energy: -43.245 flat angles C4'-P-C4' energy: -43.946 flat angles P-C4'-P energy: -30.103 tors. eta vs tors. theta energy: -37.307 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -875.777797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.777797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.367581 (E_RNA) where: Base-Base interactions energy: -623.020 where: short stacking energy: -262.540 Base-Backbone interact. energy: -0.815 local terms energy: -252.532213 where: bonds (distance) C4'-P energy: -40.738 bonds (distance) P-C4' energy: -52.399 flat angles C4'-P-C4' energy: -50.523 flat angles P-C4'-P energy: -39.530 tors. eta vs tors. theta energy: -69.342 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -862.039165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.039165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.710027 (E_RNA) where: Base-Base interactions energy: -598.708 where: short stacking energy: -265.289 Base-Backbone interact. energy: 0.195 local terms energy: -264.197484 where: bonds (distance) C4'-P energy: -44.995 bonds (distance) P-C4' energy: -56.789 flat angles C4'-P-C4' energy: -53.094 flat angles P-C4'-P energy: -41.626 tors. eta vs tors. theta energy: -67.694 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -844.261918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.261918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.428176 (E_RNA) where: Base-Base interactions energy: -602.760 where: short stacking energy: -265.670 Base-Backbone interact. energy: -2.120 local terms energy: -239.547755 where: bonds (distance) C4'-P energy: -38.567 bonds (distance) P-C4' energy: -44.078 flat angles C4'-P-C4' energy: -59.158 flat angles P-C4'-P energy: -30.388 tors. eta vs tors. theta energy: -67.357 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -838.463875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.463875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.352767 (E_RNA) where: Base-Base interactions energy: -590.079 where: short stacking energy: -244.220 Base-Backbone interact. energy: -0.557 local terms energy: -249.717263 where: bonds (distance) C4'-P energy: -44.232 bonds (distance) P-C4' energy: -42.046 flat angles C4'-P-C4' energy: -51.696 flat angles P-C4'-P energy: -38.058 tors. eta vs tors. theta energy: -73.685 Dist. restrs. and SS energy: 1.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -849.064977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.064977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.097992 (E_RNA) where: Base-Base interactions energy: -600.641 where: short stacking energy: -245.937 Base-Backbone interact. energy: -1.247 local terms energy: -248.210001 where: bonds (distance) C4'-P energy: -39.082 bonds (distance) P-C4' energy: -52.431 flat angles C4'-P-C4' energy: -53.614 flat angles P-C4'-P energy: -36.731 tors. eta vs tors. theta energy: -66.351 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -772.734392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.734392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.987049 (E_RNA) where: Base-Base interactions energy: -551.378 where: short stacking energy: -212.295 Base-Backbone interact. energy: -0.963 local terms energy: -221.645314 where: bonds (distance) C4'-P energy: -45.268 bonds (distance) P-C4' energy: -46.005 flat angles C4'-P-C4' energy: -40.349 flat angles P-C4'-P energy: -33.990 tors. eta vs tors. theta energy: -56.034 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -742.255414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.255414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.283294 (E_RNA) where: Base-Base interactions energy: -531.048 where: short stacking energy: -218.738 Base-Backbone interact. energy: -0.360 local terms energy: -212.875507 where: bonds (distance) C4'-P energy: -43.024 bonds (distance) P-C4' energy: -39.633 flat angles C4'-P-C4' energy: -43.252 flat angles P-C4'-P energy: -34.451 tors. eta vs tors. theta energy: -52.516 Dist. restrs. and SS energy: 2.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -729.728654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.728654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.057312 (E_RNA) where: Base-Base interactions energy: -510.630 where: short stacking energy: -211.631 Base-Backbone interact. energy: -0.468 local terms energy: -219.960056 where: bonds (distance) C4'-P energy: -49.004 bonds (distance) P-C4' energy: -37.752 flat angles C4'-P-C4' energy: -52.506 flat angles P-C4'-P energy: -31.675 tors. eta vs tors. theta energy: -49.023 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -664.868241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.868241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.335781 (E_RNA) where: Base-Base interactions energy: -481.240 where: short stacking energy: -204.953 Base-Backbone interact. energy: 0.412 local terms energy: -184.507804 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -38.869 flat angles C4'-P-C4' energy: -40.814 flat angles P-C4'-P energy: -35.450 tors. eta vs tors. theta energy: -43.024 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -682.273577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.273577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.618980 (E_RNA) where: Base-Base interactions energy: -503.034 where: short stacking energy: -208.828 Base-Backbone interact. energy: 0.408 local terms energy: -179.993311 where: bonds (distance) C4'-P energy: -31.274 bonds (distance) P-C4' energy: -38.838 flat angles C4'-P-C4' energy: -37.220 flat angles P-C4'-P energy: -26.287 tors. eta vs tors. theta energy: -46.373 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -898.526214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.526214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.666112 (E_RNA) where: Base-Base interactions energy: -634.685 where: short stacking energy: -274.602 Base-Backbone interact. energy: -0.268 local terms energy: -263.712436 where: bonds (distance) C4'-P energy: -43.589 bonds (distance) P-C4' energy: -45.420 flat angles C4'-P-C4' energy: -60.683 flat angles P-C4'-P energy: -38.832 tors. eta vs tors. theta energy: -75.188 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -876.102114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.102114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.170344 (E_RNA) where: Base-Base interactions energy: -618.676 where: short stacking energy: -254.310 Base-Backbone interact. energy: -0.658 local terms energy: -257.836368 where: bonds (distance) C4'-P energy: -44.987 bonds (distance) P-C4' energy: -51.390 flat angles C4'-P-C4' energy: -53.228 flat angles P-C4'-P energy: -37.868 tors. eta vs tors. theta energy: -70.363 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -850.092341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.092341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.048409 (E_RNA) where: Base-Base interactions energy: -585.765 where: short stacking energy: -236.879 Base-Backbone interact. energy: -1.619 local terms energy: -263.664571 where: bonds (distance) C4'-P energy: -57.823 bonds (distance) P-C4' energy: -45.858 flat angles C4'-P-C4' energy: -57.854 flat angles P-C4'-P energy: -34.977 tors. eta vs tors. theta energy: -67.153 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -833.751675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.751675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.876446 (E_RNA) where: Base-Base interactions energy: -594.294 where: short stacking energy: -244.694 Base-Backbone interact. energy: -0.813 local terms energy: -239.769551 where: bonds (distance) C4'-P energy: -51.106 bonds (distance) P-C4' energy: -42.854 flat angles C4'-P-C4' energy: -50.604 flat angles P-C4'-P energy: -31.485 tors. eta vs tors. theta energy: -63.721 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -807.049888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.049888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.577984 (E_RNA) where: Base-Base interactions energy: -564.462 where: short stacking energy: -221.025 Base-Backbone interact. energy: -2.362 local terms energy: -240.754048 where: bonds (distance) C4'-P energy: -49.968 bonds (distance) P-C4' energy: -51.478 flat angles C4'-P-C4' energy: -49.282 flat angles P-C4'-P energy: -28.119 tors. eta vs tors. theta energy: -61.907 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -753.808024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.808024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.573118 (E_RNA) where: Base-Base interactions energy: -552.022 where: short stacking energy: -214.092 Base-Backbone interact. energy: -0.626 local terms energy: -201.925232 where: bonds (distance) C4'-P energy: -45.979 bonds (distance) P-C4' energy: -37.481 flat angles C4'-P-C4' energy: -38.085 flat angles P-C4'-P energy: -32.641 tors. eta vs tors. theta energy: -47.739 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -740.771460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.771460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.965179 (E_RNA) where: Base-Base interactions energy: -517.515 where: short stacking energy: -213.649 Base-Backbone interact. energy: -0.295 local terms energy: -224.154879 where: bonds (distance) C4'-P energy: -44.105 bonds (distance) P-C4' energy: -47.954 flat angles C4'-P-C4' energy: -48.621 flat angles P-C4'-P energy: -31.233 tors. eta vs tors. theta energy: -52.241 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -697.614927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.614927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.940721 (E_RNA) where: Base-Base interactions energy: -499.068 where: short stacking energy: -194.461 Base-Backbone interact. energy: -0.092 local terms energy: -198.780970 where: bonds (distance) C4'-P energy: -43.042 bonds (distance) P-C4' energy: -36.025 flat angles C4'-P-C4' energy: -46.669 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -51.098 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -694.363618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.363618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.045074 (E_RNA) where: Base-Base interactions energy: -474.684 where: short stacking energy: -192.565 Base-Backbone interact. energy: -1.133 local terms energy: -219.228124 where: bonds (distance) C4'-P energy: -45.803 bonds (distance) P-C4' energy: -42.909 flat angles C4'-P-C4' energy: -46.602 flat angles P-C4'-P energy: -34.687 tors. eta vs tors. theta energy: -49.228 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -672.525330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.525330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.788638 (E_RNA) where: Base-Base interactions energy: -475.753 where: short stacking energy: -187.002 Base-Backbone interact. energy: 0.507 local terms energy: -197.542519 where: bonds (distance) C4'-P energy: -42.970 bonds (distance) P-C4' energy: -51.936 flat angles C4'-P-C4' energy: -33.480 flat angles P-C4'-P energy: -30.997 tors. eta vs tors. theta energy: -38.159 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -885.978196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.978196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.357090 (E_RNA) where: Base-Base interactions energy: -631.274 where: short stacking energy: -252.433 Base-Backbone interact. energy: -1.920 local terms energy: -253.163140 where: bonds (distance) C4'-P energy: -48.255 bonds (distance) P-C4' energy: -50.974 flat angles C4'-P-C4' energy: -52.120 flat angles P-C4'-P energy: -36.312 tors. eta vs tors. theta energy: -65.502 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -862.445903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.445903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.378934 (E_RNA) where: Base-Base interactions energy: -613.048 where: short stacking energy: -257.840 Base-Backbone interact. energy: -1.502 local terms energy: -248.829161 where: bonds (distance) C4'-P energy: -48.505 bonds (distance) P-C4' energy: -41.744 flat angles C4'-P-C4' energy: -56.435 flat angles P-C4'-P energy: -36.652 tors. eta vs tors. theta energy: -65.493 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -846.274998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.274998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.310597 (E_RNA) where: Base-Base interactions energy: -598.433 where: short stacking energy: -249.013 Base-Backbone interact. energy: -1.499 local terms energy: -247.378872 where: bonds (distance) C4'-P energy: -45.872 bonds (distance) P-C4' energy: -48.005 flat angles C4'-P-C4' energy: -54.734 flat angles P-C4'-P energy: -35.451 tors. eta vs tors. theta energy: -63.317 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -845.862281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.862281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.565748 (E_RNA) where: Base-Base interactions energy: -626.405 where: short stacking energy: -259.824 Base-Backbone interact. energy: 0.261 local terms energy: -222.421906 where: bonds (distance) C4'-P energy: -35.652 bonds (distance) P-C4' energy: -42.411 flat angles C4'-P-C4' energy: -47.818 flat angles P-C4'-P energy: -33.661 tors. eta vs tors. theta energy: -62.880 Dist. restrs. and SS energy: 2.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -791.742983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.742983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.148360 (E_RNA) where: Base-Base interactions energy: -555.695 where: short stacking energy: -243.369 Base-Backbone interact. energy: -1.199 local terms energy: -235.254125 where: bonds (distance) C4'-P energy: -53.424 bonds (distance) P-C4' energy: -32.062 flat angles C4'-P-C4' energy: -54.326 flat angles P-C4'-P energy: -27.433 tors. eta vs tors. theta energy: -68.009 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -781.317523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.317523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.264047 (E_RNA) where: Base-Base interactions energy: -563.668 where: short stacking energy: -226.944 Base-Backbone interact. energy: -1.028 local terms energy: -217.567556 where: bonds (distance) C4'-P energy: -41.254 bonds (distance) P-C4' energy: -40.579 flat angles C4'-P-C4' energy: -51.359 flat angles P-C4'-P energy: -29.406 tors. eta vs tors. theta energy: -54.971 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -739.345782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.345782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.675773 (E_RNA) where: Base-Base interactions energy: -526.297 where: short stacking energy: -225.628 Base-Backbone interact. energy: 0.086 local terms energy: -213.464593 where: bonds (distance) C4'-P energy: -47.530 bonds (distance) P-C4' energy: -38.286 flat angles C4'-P-C4' energy: -46.028 flat angles P-C4'-P energy: -30.559 tors. eta vs tors. theta energy: -51.062 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -710.165195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.165195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.526408 (E_RNA) where: Base-Base interactions energy: -507.153 where: short stacking energy: -205.193 Base-Backbone interact. energy: -2.413 local terms energy: -200.960680 where: bonds (distance) C4'-P energy: -45.218 bonds (distance) P-C4' energy: -39.273 flat angles C4'-P-C4' energy: -41.457 flat angles P-C4'-P energy: -29.359 tors. eta vs tors. theta energy: -45.655 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -707.444281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.444281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.169157 (E_RNA) where: Base-Base interactions energy: -515.690 where: short stacking energy: -220.587 Base-Backbone interact. energy: -0.504 local terms energy: -191.975107 where: bonds (distance) C4'-P energy: -38.031 bonds (distance) P-C4' energy: -39.391 flat angles C4'-P-C4' energy: -37.509 flat angles P-C4'-P energy: -25.147 tors. eta vs tors. theta energy: -51.898 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -678.725872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.725872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.685577 (E_RNA) where: Base-Base interactions energy: -492.097 where: short stacking energy: -206.035 Base-Backbone interact. energy: -0.862 local terms energy: -186.726102 where: bonds (distance) C4'-P energy: -37.228 bonds (distance) P-C4' energy: -31.509 flat angles C4'-P-C4' energy: -38.289 flat angles P-C4'-P energy: -31.326 tors. eta vs tors. theta energy: -48.375 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -893.095848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.095848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.913535 (E_RNA) where: Base-Base interactions energy: -631.065 where: short stacking energy: -267.018 Base-Backbone interact. energy: -1.293 local terms energy: -261.555303 where: bonds (distance) C4'-P energy: -51.438 bonds (distance) P-C4' energy: -44.028 flat angles C4'-P-C4' energy: -53.483 flat angles P-C4'-P energy: -40.096 tors. eta vs tors. theta energy: -72.511 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -881.652077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.652077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.394263 (E_RNA) where: Base-Base interactions energy: -631.604 where: short stacking energy: -259.076 Base-Backbone interact. energy: 2.923 local terms energy: -253.712393 where: bonds (distance) C4'-P energy: -48.752 bonds (distance) P-C4' energy: -43.363 flat angles C4'-P-C4' energy: -56.578 flat angles P-C4'-P energy: -37.994 tors. eta vs tors. theta energy: -67.026 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -875.172361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.172361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.042015 (E_RNA) where: Base-Base interactions energy: -622.759 where: short stacking energy: -244.151 Base-Backbone interact. energy: -1.615 local terms energy: -251.668107 where: bonds (distance) C4'-P energy: -47.704 bonds (distance) P-C4' energy: -50.020 flat angles C4'-P-C4' energy: -54.267 flat angles P-C4'-P energy: -36.735 tors. eta vs tors. theta energy: -62.942 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -821.705628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.705628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.894838 (E_RNA) where: Base-Base interactions energy: -575.757 where: short stacking energy: -238.996 Base-Backbone interact. energy: 5.236 local terms energy: -252.374105 where: bonds (distance) C4'-P energy: -40.815 bonds (distance) P-C4' energy: -48.156 flat angles C4'-P-C4' energy: -58.747 flat angles P-C4'-P energy: -38.525 tors. eta vs tors. theta energy: -66.131 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -807.008385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.008385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.822745 (E_RNA) where: Base-Base interactions energy: -577.331 where: short stacking energy: -236.074 Base-Backbone interact. energy: -2.044 local terms energy: -228.448021 where: bonds (distance) C4'-P energy: -46.055 bonds (distance) P-C4' energy: -34.701 flat angles C4'-P-C4' energy: -46.596 flat angles P-C4'-P energy: -38.288 tors. eta vs tors. theta energy: -62.807 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -790.730117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.730117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.751871 (E_RNA) where: Base-Base interactions energy: -562.050 where: short stacking energy: -228.685 Base-Backbone interact. energy: 0.058 local terms energy: -230.760533 where: bonds (distance) C4'-P energy: -45.467 bonds (distance) P-C4' energy: -39.764 flat angles C4'-P-C4' energy: -55.827 flat angles P-C4'-P energy: -32.605 tors. eta vs tors. theta energy: -57.097 Dist. restrs. and SS energy: 2.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -745.623294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.623294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.142659 (E_RNA) where: Base-Base interactions energy: -535.897 where: short stacking energy: -220.962 Base-Backbone interact. energy: -1.292 local terms energy: -208.953497 where: bonds (distance) C4'-P energy: -45.579 bonds (distance) P-C4' energy: -34.360 flat angles C4'-P-C4' energy: -47.093 flat angles P-C4'-P energy: -31.151 tors. eta vs tors. theta energy: -50.771 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -726.649912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.649912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.156502 (E_RNA) where: Base-Base interactions energy: -514.579 where: short stacking energy: -208.508 Base-Backbone interact. energy: -1.159 local terms energy: -211.418682 where: bonds (distance) C4'-P energy: -37.746 bonds (distance) P-C4' energy: -39.675 flat angles C4'-P-C4' energy: -52.372 flat angles P-C4'-P energy: -34.116 tors. eta vs tors. theta energy: -47.509 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -692.230516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.230516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.940384 (E_RNA) where: Base-Base interactions energy: -483.651 where: short stacking energy: -199.360 Base-Backbone interact. energy: 0.171 local terms energy: -209.461307 where: bonds (distance) C4'-P energy: -47.831 bonds (distance) P-C4' energy: -36.330 flat angles C4'-P-C4' energy: -46.547 flat angles P-C4'-P energy: -27.244 tors. eta vs tors. theta energy: -51.509 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -687.229262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.229262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.372873 (E_RNA) where: Base-Base interactions energy: -492.472 where: short stacking energy: -208.406 Base-Backbone interact. energy: -0.959 local terms energy: -194.941828 where: bonds (distance) C4'-P energy: -33.727 bonds (distance) P-C4' energy: -34.117 flat angles C4'-P-C4' energy: -43.592 flat angles P-C4'-P energy: -29.388 tors. eta vs tors. theta energy: -54.118 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -877.751939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.751939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.053792 (E_RNA) where: Base-Base interactions energy: -621.360 where: short stacking energy: -270.640 Base-Backbone interact. energy: 0.049 local terms energy: -256.742576 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -56.140 flat angles C4'-P-C4' energy: -51.118 flat angles P-C4'-P energy: -37.679 tors. eta vs tors. theta energy: -70.999 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -875.793086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.793086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.037353 (E_RNA) where: Base-Base interactions energy: -630.437 where: short stacking energy: -251.771 Base-Backbone interact. energy: -2.020 local terms energy: -243.580297 where: bonds (distance) C4'-P energy: -45.237 bonds (distance) P-C4' energy: -46.130 flat angles C4'-P-C4' energy: -55.886 flat angles P-C4'-P energy: -34.802 tors. eta vs tors. theta energy: -61.525 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -850.736532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.736532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.339245 (E_RNA) where: Base-Base interactions energy: -600.179 where: short stacking energy: -253.855 Base-Backbone interact. energy: -0.492 local terms energy: -250.668491 where: bonds (distance) C4'-P energy: -45.349 bonds (distance) P-C4' energy: -46.700 flat angles C4'-P-C4' energy: -56.450 flat angles P-C4'-P energy: -35.608 tors. eta vs tors. theta energy: -66.561 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -816.157681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.157681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.704805 (E_RNA) where: Base-Base interactions energy: -586.619 where: short stacking energy: -246.998 Base-Backbone interact. energy: -0.252 local terms energy: -229.834710 where: bonds (distance) C4'-P energy: -47.956 bonds (distance) P-C4' energy: -35.868 flat angles C4'-P-C4' energy: -50.646 flat angles P-C4'-P energy: -27.586 tors. eta vs tors. theta energy: -67.779 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -783.239040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.239040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.716001 (E_RNA) where: Base-Base interactions energy: -545.603 where: short stacking energy: -215.966 Base-Backbone interact. energy: -2.732 local terms energy: -235.380926 where: bonds (distance) C4'-P energy: -44.609 bonds (distance) P-C4' energy: -44.803 flat angles C4'-P-C4' energy: -48.546 flat angles P-C4'-P energy: -36.311 tors. eta vs tors. theta energy: -61.112 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -772.592413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.592413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.854134 (E_RNA) where: Base-Base interactions energy: -542.818 where: short stacking energy: -227.089 Base-Backbone interact. energy: -0.340 local terms energy: -229.696823 where: bonds (distance) C4'-P energy: -41.985 bonds (distance) P-C4' energy: -40.854 flat angles C4'-P-C4' energy: -47.017 flat angles P-C4'-P energy: -37.951 tors. eta vs tors. theta energy: -61.890 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -740.573479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.573479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.098095 (E_RNA) where: Base-Base interactions energy: -515.994 where: short stacking energy: -210.767 Base-Backbone interact. energy: -1.047 local terms energy: -224.057099 where: bonds (distance) C4'-P energy: -46.873 bonds (distance) P-C4' energy: -49.144 flat angles C4'-P-C4' energy: -46.814 flat angles P-C4'-P energy: -33.458 tors. eta vs tors. theta energy: -47.768 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -735.093684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.093684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.629903 (E_RNA) where: Base-Base interactions energy: -529.217 where: short stacking energy: -217.309 Base-Backbone interact. energy: -2.405 local terms energy: -204.008110 where: bonds (distance) C4'-P energy: -39.863 bonds (distance) P-C4' energy: -35.446 flat angles C4'-P-C4' energy: -45.292 flat angles P-C4'-P energy: -34.256 tors. eta vs tors. theta energy: -49.153 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -706.635825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.635825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.930835 (E_RNA) where: Base-Base interactions energy: -508.427 where: short stacking energy: -193.927 Base-Backbone interact. energy: -0.955 local terms energy: -198.548672 where: bonds (distance) C4'-P energy: -47.728 bonds (distance) P-C4' energy: -38.447 flat angles C4'-P-C4' energy: -47.746 flat angles P-C4'-P energy: -27.508 tors. eta vs tors. theta energy: -37.120 Dist. restrs. and SS energy: 1.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -643.801016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.801016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.654907 (E_RNA) where: Base-Base interactions energy: -455.828 where: short stacking energy: -174.025 Base-Backbone interact. energy: 0.474 local terms energy: -192.300993 where: bonds (distance) C4'-P energy: -33.351 bonds (distance) P-C4' energy: -44.267 flat angles C4'-P-C4' energy: -46.027 flat angles P-C4'-P energy: -29.592 tors. eta vs tors. theta energy: -39.064 Dist. restrs. and SS energy: 3.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -910.090003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.090003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.699904 (E_RNA) where: Base-Base interactions energy: -652.136 where: short stacking energy: -257.203 Base-Backbone interact. energy: 0.820 local terms energy: -259.383648 where: bonds (distance) C4'-P energy: -49.404 bonds (distance) P-C4' energy: -44.305 flat angles C4'-P-C4' energy: -59.090 flat angles P-C4'-P energy: -38.096 tors. eta vs tors. theta energy: -68.488 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -875.389020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.389020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.584727 (E_RNA) where: Base-Base interactions energy: -619.482 where: short stacking energy: -249.235 Base-Backbone interact. energy: 0.435 local terms energy: -257.537754 where: bonds (distance) C4'-P energy: -49.756 bonds (distance) P-C4' energy: -51.404 flat angles C4'-P-C4' energy: -50.551 flat angles P-C4'-P energy: -38.640 tors. eta vs tors. theta energy: -67.185 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -840.276100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.276100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.685670 (E_RNA) where: Base-Base interactions energy: -586.461 where: short stacking energy: -244.260 Base-Backbone interact. energy: 0.043 local terms energy: -254.267682 where: bonds (distance) C4'-P energy: -49.185 bonds (distance) P-C4' energy: -52.468 flat angles C4'-P-C4' energy: -52.662 flat angles P-C4'-P energy: -28.981 tors. eta vs tors. theta energy: -70.971 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -826.337239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.337239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.451266 (E_RNA) where: Base-Base interactions energy: -579.909 where: short stacking energy: -231.911 Base-Backbone interact. energy: -1.038 local terms energy: -245.503846 where: bonds (distance) C4'-P energy: -44.144 bonds (distance) P-C4' energy: -50.754 flat angles C4'-P-C4' energy: -51.729 flat angles P-C4'-P energy: -38.170 tors. eta vs tors. theta energy: -60.707 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -801.101314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.101314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.037393 (E_RNA) where: Base-Base interactions energy: -581.122 where: short stacking energy: -231.337 Base-Backbone interact. energy: -1.009 local terms energy: -219.906165 where: bonds (distance) C4'-P energy: -36.407 bonds (distance) P-C4' energy: -42.670 flat angles C4'-P-C4' energy: -48.814 flat angles P-C4'-P energy: -29.844 tors. eta vs tors. theta energy: -62.172 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -775.666232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.666232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.201304 (E_RNA) where: Base-Base interactions energy: -544.100 where: short stacking energy: -225.206 Base-Backbone interact. energy: -0.520 local terms energy: -231.580722 where: bonds (distance) C4'-P energy: -40.082 bonds (distance) P-C4' energy: -45.139 flat angles C4'-P-C4' energy: -46.919 flat angles P-C4'-P energy: -38.442 tors. eta vs tors. theta energy: -60.999 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -736.140832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.140832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.775686 (E_RNA) where: Base-Base interactions energy: -513.296 where: short stacking energy: -208.697 Base-Backbone interact. energy: -0.379 local terms energy: -223.099841 where: bonds (distance) C4'-P energy: -43.441 bonds (distance) P-C4' energy: -44.639 flat angles C4'-P-C4' energy: -49.630 flat angles P-C4'-P energy: -28.312 tors. eta vs tors. theta energy: -57.077 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -707.770604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.770604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.539408 (E_RNA) where: Base-Base interactions energy: -495.270 where: short stacking energy: -196.519 Base-Backbone interact. energy: -0.627 local terms energy: -212.642360 where: bonds (distance) C4'-P energy: -41.332 bonds (distance) P-C4' energy: -47.641 flat angles C4'-P-C4' energy: -46.028 flat angles P-C4'-P energy: -32.772 tors. eta vs tors. theta energy: -44.868 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -678.969513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.969513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.240883 (E_RNA) where: Base-Base interactions energy: -500.987 where: short stacking energy: -196.312 Base-Backbone interact. energy: -0.045 local terms energy: -179.208502 where: bonds (distance) C4'-P energy: -32.737 bonds (distance) P-C4' energy: -31.180 flat angles C4'-P-C4' energy: -38.787 flat angles P-C4'-P energy: -31.540 tors. eta vs tors. theta energy: -44.965 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -678.737768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.737768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.624024 (E_RNA) where: Base-Base interactions energy: -477.980 where: short stacking energy: -187.557 Base-Backbone interact. energy: -1.012 local terms energy: -200.631776 where: bonds (distance) C4'-P energy: -39.577 bonds (distance) P-C4' energy: -51.925 flat angles C4'-P-C4' energy: -42.819 flat angles P-C4'-P energy: -26.037 tors. eta vs tors. theta energy: -40.274 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -900.114554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.114554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.138488 (E_RNA) where: Base-Base interactions energy: -647.596 where: short stacking energy: -265.688 Base-Backbone interact. energy: -1.711 local terms energy: -251.830987 where: bonds (distance) C4'-P energy: -49.565 bonds (distance) P-C4' energy: -45.197 flat angles C4'-P-C4' energy: -55.660 flat angles P-C4'-P energy: -39.824 tors. eta vs tors. theta energy: -61.586 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -895.692545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.692545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.484124 (E_RNA) where: Base-Base interactions energy: -639.270 where: short stacking energy: -258.437 Base-Backbone interact. energy: -0.785 local terms energy: -256.428670 where: bonds (distance) C4'-P energy: -46.251 bonds (distance) P-C4' energy: -44.973 flat angles C4'-P-C4' energy: -55.804 flat angles P-C4'-P energy: -39.179 tors. eta vs tors. theta energy: -70.221 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -847.956960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.956960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.730056 (E_RNA) where: Base-Base interactions energy: -597.485 where: short stacking energy: -246.186 Base-Backbone interact. energy: -1.507 local terms energy: -249.738820 where: bonds (distance) C4'-P energy: -40.464 bonds (distance) P-C4' energy: -49.000 flat angles C4'-P-C4' energy: -55.049 flat angles P-C4'-P energy: -38.612 tors. eta vs tors. theta energy: -66.613 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -825.826003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.826003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.064209 (E_RNA) where: Base-Base interactions energy: -581.041 where: short stacking energy: -241.191 Base-Backbone interact. energy: -0.280 local terms energy: -244.743468 where: bonds (distance) C4'-P energy: -44.332 bonds (distance) P-C4' energy: -38.863 flat angles C4'-P-C4' energy: -54.583 flat angles P-C4'-P energy: -36.324 tors. eta vs tors. theta energy: -70.642 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -793.698056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.698056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.367160 (E_RNA) where: Base-Base interactions energy: -571.720 where: short stacking energy: -227.393 Base-Backbone interact. energy: -1.101 local terms energy: -222.546778 where: bonds (distance) C4'-P energy: -44.752 bonds (distance) P-C4' energy: -40.702 flat angles C4'-P-C4' energy: -48.685 flat angles P-C4'-P energy: -27.145 tors. eta vs tors. theta energy: -61.263 Dist. restrs. and SS energy: 1.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -764.088963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.088963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.110721 (E_RNA) where: Base-Base interactions energy: -551.158 where: short stacking energy: -227.722 Base-Backbone interact. energy: -0.506 local terms energy: -214.446930 where: bonds (distance) C4'-P energy: -39.585 bonds (distance) P-C4' energy: -39.749 flat angles C4'-P-C4' energy: -47.374 flat angles P-C4'-P energy: -32.612 tors. eta vs tors. theta energy: -55.127 Dist. restrs. and SS energy: 2.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -753.439521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.439521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.129798 (E_RNA) where: Base-Base interactions energy: -542.587 where: short stacking energy: -212.174 Base-Backbone interact. energy: -0.330 local terms energy: -211.213448 where: bonds (distance) C4'-P energy: -44.215 bonds (distance) P-C4' energy: -41.840 flat angles C4'-P-C4' energy: -51.074 flat angles P-C4'-P energy: -19.175 tors. eta vs tors. theta energy: -54.910 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -696.260314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.260314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.685817 (E_RNA) where: Base-Base interactions energy: -482.818 where: short stacking energy: -180.076 Base-Backbone interact. energy: -0.427 local terms energy: -213.441244 where: bonds (distance) C4'-P energy: -42.785 bonds (distance) P-C4' energy: -45.153 flat angles C4'-P-C4' energy: -50.795 flat angles P-C4'-P energy: -33.582 tors. eta vs tors. theta energy: -41.126 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -675.509241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.509241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.646604 (E_RNA) where: Base-Base interactions energy: -473.389 where: short stacking energy: -180.339 Base-Backbone interact. energy: -0.762 local terms energy: -202.496163 where: bonds (distance) C4'-P energy: -45.776 bonds (distance) P-C4' energy: -38.889 flat angles C4'-P-C4' energy: -46.019 flat angles P-C4'-P energy: -31.128 tors. eta vs tors. theta energy: -40.685 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -659.169448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.169448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.451039 (E_RNA) where: Base-Base interactions energy: -473.787 where: short stacking energy: -187.902 Base-Backbone interact. energy: -0.523 local terms energy: -186.141307 where: bonds (distance) C4'-P energy: -38.953 bonds (distance) P-C4' energy: -31.976 flat angles C4'-P-C4' energy: -41.806 flat angles P-C4'-P energy: -27.208 tors. eta vs tors. theta energy: -46.198 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -903.465461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.465461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.171086 (E_RNA) where: Base-Base interactions energy: -653.714 where: short stacking energy: -262.694 Base-Backbone interact. energy: -0.538 local terms energy: -249.918757 where: bonds (distance) C4'-P energy: -50.393 bonds (distance) P-C4' energy: -44.705 flat angles C4'-P-C4' energy: -52.085 flat angles P-C4'-P energy: -39.141 tors. eta vs tors. theta energy: -63.594 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -892.640905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.640905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.888908 (E_RNA) where: Base-Base interactions energy: -629.053 where: short stacking energy: -255.657 Base-Backbone interact. energy: -0.858 local terms energy: -263.977751 where: bonds (distance) C4'-P energy: -44.562 bonds (distance) P-C4' energy: -52.089 flat angles C4'-P-C4' energy: -58.404 flat angles P-C4'-P energy: -37.454 tors. eta vs tors. theta energy: -71.468 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -838.571809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.571809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.283203 (E_RNA) where: Base-Base interactions energy: -600.786 where: short stacking energy: -231.868 Base-Backbone interact. energy: -1.372 local terms energy: -237.124852 where: bonds (distance) C4'-P energy: -50.208 bonds (distance) P-C4' energy: -43.006 flat angles C4'-P-C4' energy: -48.938 flat angles P-C4'-P energy: -32.613 tors. eta vs tors. theta energy: -62.361 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -836.420964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.420964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.856490 (E_RNA) where: Base-Base interactions energy: -593.982 where: short stacking energy: -253.596 Base-Backbone interact. energy: 0.561 local terms energy: -243.435051 where: bonds (distance) C4'-P energy: -44.024 bonds (distance) P-C4' energy: -42.500 flat angles C4'-P-C4' energy: -51.597 flat angles P-C4'-P energy: -42.459 tors. eta vs tors. theta energy: -62.854 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -809.434769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.434769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.904004 (E_RNA) where: Base-Base interactions energy: -561.475 where: short stacking energy: -242.835 Base-Backbone interact. energy: -1.726 local terms energy: -247.703185 where: bonds (distance) C4'-P energy: -42.555 bonds (distance) P-C4' energy: -55.124 flat angles C4'-P-C4' energy: -53.868 flat angles P-C4'-P energy: -32.273 tors. eta vs tors. theta energy: -63.883 Dist. restrs. and SS energy: 1.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -772.659773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.659773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.077598 (E_RNA) where: Base-Base interactions energy: -546.744 where: short stacking energy: -224.397 Base-Backbone interact. energy: -0.800 local terms energy: -225.533674 where: bonds (distance) C4'-P energy: -48.945 bonds (distance) P-C4' energy: -40.696 flat angles C4'-P-C4' energy: -43.944 flat angles P-C4'-P energy: -32.020 tors. eta vs tors. theta energy: -59.929 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -722.074966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.074966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.090333 (E_RNA) where: Base-Base interactions energy: -529.837 where: short stacking energy: -214.025 Base-Backbone interact. energy: -0.595 local terms energy: -192.658878 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -38.366 flat angles C4'-P-C4' energy: -45.641 flat angles P-C4'-P energy: -26.332 tors. eta vs tors. theta energy: -54.817 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -721.328056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.328056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.691846 (E_RNA) where: Base-Base interactions energy: -536.361 where: short stacking energy: -208.768 Base-Backbone interact. energy: -1.605 local terms energy: -184.726224 where: bonds (distance) C4'-P energy: -35.380 bonds (distance) P-C4' energy: -32.127 flat angles C4'-P-C4' energy: -37.452 flat angles P-C4'-P energy: -36.963 tors. eta vs tors. theta energy: -42.804 Dist. restrs. and SS energy: 1.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -690.012779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.012779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.536236 (E_RNA) where: Base-Base interactions energy: -493.342 where: short stacking energy: -205.732 Base-Backbone interact. energy: 0.093 local terms energy: -198.286840 where: bonds (distance) C4'-P energy: -30.435 bonds (distance) P-C4' energy: -45.493 flat angles C4'-P-C4' energy: -43.127 flat angles P-C4'-P energy: -28.640 tors. eta vs tors. theta energy: -50.592 Dist. restrs. and SS energy: 1.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -680.376964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.376964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.856591 (E_RNA) where: Base-Base interactions energy: -492.116 where: short stacking energy: -194.395 Base-Backbone interact. energy: -0.201 local terms energy: -189.539414 where: bonds (distance) C4'-P energy: -45.903 bonds (distance) P-C4' energy: -34.387 flat angles C4'-P-C4' energy: -40.797 flat angles P-C4'-P energy: -32.227 tors. eta vs tors. theta energy: -36.226 Dist. restrs. and SS energy: 1.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -908.910720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.910720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.518369 (E_RNA) where: Base-Base interactions energy: -657.383 where: short stacking energy: -259.144 Base-Backbone interact. energy: -1.649 local terms energy: -250.486420 where: bonds (distance) C4'-P energy: -50.128 bonds (distance) P-C4' energy: -49.190 flat angles C4'-P-C4' energy: -53.259 flat angles P-C4'-P energy: -34.684 tors. eta vs tors. theta energy: -63.225 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -877.848630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.848630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.794490 (E_RNA) where: Base-Base interactions energy: -625.995 where: short stacking energy: -242.270 Base-Backbone interact. energy: -0.891 local terms energy: -251.908409 where: bonds (distance) C4'-P energy: -48.329 bonds (distance) P-C4' energy: -43.791 flat angles C4'-P-C4' energy: -48.057 flat angles P-C4'-P energy: -41.479 tors. eta vs tors. theta energy: -70.253 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -837.931435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.931435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.896858 (E_RNA) where: Base-Base interactions energy: -594.189 where: short stacking energy: -238.818 Base-Backbone interact. energy: -1.132 local terms energy: -243.575964 where: bonds (distance) C4'-P energy: -45.613 bonds (distance) P-C4' energy: -48.595 flat angles C4'-P-C4' energy: -52.540 flat angles P-C4'-P energy: -37.197 tors. eta vs tors. theta energy: -59.631 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -818.696066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.696066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.909198 (E_RNA) where: Base-Base interactions energy: -568.431 where: short stacking energy: -237.391 Base-Backbone interact. energy: -1.086 local terms energy: -249.392799 where: bonds (distance) C4'-P energy: -45.274 bonds (distance) P-C4' energy: -50.153 flat angles C4'-P-C4' energy: -54.412 flat angles P-C4'-P energy: -34.935 tors. eta vs tors. theta energy: -64.618 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -823.995005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.995005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.339758 (E_RNA) where: Base-Base interactions energy: -588.164 where: short stacking energy: -238.142 Base-Backbone interact. energy: 0.574 local terms energy: -236.750050 where: bonds (distance) C4'-P energy: -51.954 bonds (distance) P-C4' energy: -46.821 flat angles C4'-P-C4' energy: -49.161 flat angles P-C4'-P energy: -27.686 tors. eta vs tors. theta energy: -61.127 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -756.625450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.625450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.328580 (E_RNA) where: Base-Base interactions energy: -538.875 where: short stacking energy: -204.295 Base-Backbone interact. energy: 0.575 local terms energy: -219.028600 where: bonds (distance) C4'-P energy: -48.193 bonds (distance) P-C4' energy: -42.469 flat angles C4'-P-C4' energy: -44.085 flat angles P-C4'-P energy: -34.062 tors. eta vs tors. theta energy: -50.219 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -764.188693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.188693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.720186 (E_RNA) where: Base-Base interactions energy: -549.714 where: short stacking energy: -217.180 Base-Backbone interact. energy: -0.556 local terms energy: -214.450621 where: bonds (distance) C4'-P energy: -41.659 bonds (distance) P-C4' energy: -42.707 flat angles C4'-P-C4' energy: -46.885 flat angles P-C4'-P energy: -29.445 tors. eta vs tors. theta energy: -53.754 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -706.224979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.224979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.516676 (E_RNA) where: Base-Base interactions energy: -491.929 where: short stacking energy: -196.776 Base-Backbone interact. energy: -1.281 local terms energy: -213.306835 where: bonds (distance) C4'-P energy: -44.711 bonds (distance) P-C4' energy: -41.378 flat angles C4'-P-C4' energy: -52.574 flat angles P-C4'-P energy: -30.808 tors. eta vs tors. theta energy: -43.835 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -680.794890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.794890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.264877 (E_RNA) where: Base-Base interactions energy: -474.976 where: short stacking energy: -180.873 Base-Backbone interact. energy: -0.337 local terms energy: -205.951988 where: bonds (distance) C4'-P energy: -39.260 bonds (distance) P-C4' energy: -44.981 flat angles C4'-P-C4' energy: -37.661 flat angles P-C4'-P energy: -36.400 tors. eta vs tors. theta energy: -47.650 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -674.193657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.193657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.592737 (E_RNA) where: Base-Base interactions energy: -484.233 where: short stacking energy: -187.674 Base-Backbone interact. energy: -1.063 local terms energy: -190.296870 where: bonds (distance) C4'-P energy: -36.587 bonds (distance) P-C4' energy: -47.597 flat angles C4'-P-C4' energy: -40.033 flat angles P-C4'-P energy: -16.190 tors. eta vs tors. theta energy: -49.890 Dist. restrs. and SS energy: 1.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -902.672933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.672933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.156583 (E_RNA) where: Base-Base interactions energy: -640.080 where: short stacking energy: -263.679 Base-Backbone interact. energy: -0.015 local terms energy: -263.062243 where: bonds (distance) C4'-P energy: -51.718 bonds (distance) P-C4' energy: -51.196 flat angles C4'-P-C4' energy: -50.175 flat angles P-C4'-P energy: -37.157 tors. eta vs tors. theta energy: -72.816 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -885.363040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.363040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.231428 (E_RNA) where: Base-Base interactions energy: -635.749 where: short stacking energy: -263.712 Base-Backbone interact. energy: -1.113 local terms energy: -249.369504 where: bonds (distance) C4'-P energy: -37.681 bonds (distance) P-C4' energy: -45.029 flat angles C4'-P-C4' energy: -53.398 flat angles P-C4'-P energy: -40.654 tors. eta vs tors. theta energy: -72.607 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -849.945250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.945250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.770678 (E_RNA) where: Base-Base interactions energy: -599.204 where: short stacking energy: -258.976 Base-Backbone interact. energy: -1.021 local terms energy: -250.545263 where: bonds (distance) C4'-P energy: -42.163 bonds (distance) P-C4' energy: -46.073 flat angles C4'-P-C4' energy: -56.251 flat angles P-C4'-P energy: -44.402 tors. eta vs tors. theta energy: -61.657 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -828.205452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.205452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.836190 (E_RNA) where: Base-Base interactions energy: -586.348 where: short stacking energy: -249.088 Base-Backbone interact. energy: -2.072 local terms energy: -240.415633 where: bonds (distance) C4'-P energy: -46.912 bonds (distance) P-C4' energy: -47.026 flat angles C4'-P-C4' energy: -54.685 flat angles P-C4'-P energy: -31.751 tors. eta vs tors. theta energy: -60.042 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -772.671729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.671729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.221314 (E_RNA) where: Base-Base interactions energy: -539.670 where: short stacking energy: -224.838 Base-Backbone interact. energy: -0.267 local terms energy: -233.283933 where: bonds (distance) C4'-P energy: -45.340 bonds (distance) P-C4' energy: -53.366 flat angles C4'-P-C4' energy: -46.883 flat angles P-C4'-P energy: -35.680 tors. eta vs tors. theta energy: -52.015 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -817.589787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.589787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.435649 (E_RNA) where: Base-Base interactions energy: -586.159 where: short stacking energy: -245.170 Base-Backbone interact. energy: 3.136 local terms energy: -235.413469 where: bonds (distance) C4'-P energy: -43.558 bonds (distance) P-C4' energy: -40.537 flat angles C4'-P-C4' energy: -46.355 flat angles P-C4'-P energy: -36.166 tors. eta vs tors. theta energy: -68.798 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -759.964673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.964673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.704444 (E_RNA) where: Base-Base interactions energy: -547.625 where: short stacking energy: -217.092 Base-Backbone interact. energy: -1.916 local terms energy: -212.163669 where: bonds (distance) C4'-P energy: -39.776 bonds (distance) P-C4' energy: -43.465 flat angles C4'-P-C4' energy: -42.162 flat angles P-C4'-P energy: -33.791 tors. eta vs tors. theta energy: -52.970 Dist. restrs. and SS energy: 1.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -725.846624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.846624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.090018 (E_RNA) where: Base-Base interactions energy: -503.560 where: short stacking energy: -215.706 Base-Backbone interact. energy: -1.179 local terms energy: -222.351441 where: bonds (distance) C4'-P energy: -45.049 bonds (distance) P-C4' energy: -46.017 flat angles C4'-P-C4' energy: -41.723 flat angles P-C4'-P energy: -31.990 tors. eta vs tors. theta energy: -57.573 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -698.914354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.914354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.476930 (E_RNA) where: Base-Base interactions energy: -484.617 where: short stacking energy: -188.045 Base-Backbone interact. energy: -2.695 local terms energy: -212.164506 where: bonds (distance) C4'-P energy: -34.383 bonds (distance) P-C4' energy: -51.246 flat angles C4'-P-C4' energy: -46.791 flat angles P-C4'-P energy: -28.473 tors. eta vs tors. theta energy: -51.271 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -686.809572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.809572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.264008 (E_RNA) where: Base-Base interactions energy: -488.072 where: short stacking energy: -189.556 Base-Backbone interact. energy: -0.952 local terms energy: -198.240353 where: bonds (distance) C4'-P energy: -33.242 bonds (distance) P-C4' energy: -51.576 flat angles C4'-P-C4' energy: -48.815 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -40.503 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -897.086060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.086060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.366937 (E_RNA) where: Base-Base interactions energy: -644.542 where: short stacking energy: -263.726 Base-Backbone interact. energy: -0.869 local terms energy: -251.955729 where: bonds (distance) C4'-P energy: -49.103 bonds (distance) P-C4' energy: -44.674 flat angles C4'-P-C4' energy: -55.104 flat angles P-C4'-P energy: -38.422 tors. eta vs tors. theta energy: -64.653 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -861.041532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.041532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.286928 (E_RNA) where: Base-Base interactions energy: -616.761 where: short stacking energy: -265.567 Base-Backbone interact. energy: 0.091 local terms energy: -244.617105 where: bonds (distance) C4'-P energy: -49.050 bonds (distance) P-C4' energy: -46.163 flat angles C4'-P-C4' energy: -56.085 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -69.840 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -859.116771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.116771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.270107 (E_RNA) where: Base-Base interactions energy: -617.983 where: short stacking energy: -245.845 Base-Backbone interact. energy: 0.991 local terms energy: -242.277950 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -46.951 flat angles C4'-P-C4' energy: -47.314 flat angles P-C4'-P energy: -43.180 tors. eta vs tors. theta energy: -61.111 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -829.694332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.694332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.444464 (E_RNA) where: Base-Base interactions energy: -595.228 where: short stacking energy: -247.697 Base-Backbone interact. energy: -1.057 local terms energy: -234.159678 where: bonds (distance) C4'-P energy: -41.357 bonds (distance) P-C4' energy: -46.112 flat angles C4'-P-C4' energy: -53.162 flat angles P-C4'-P energy: -30.943 tors. eta vs tors. theta energy: -62.587 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -805.349758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.349758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.846512 (E_RNA) where: Base-Base interactions energy: -574.847 where: short stacking energy: -241.599 Base-Backbone interact. energy: -1.412 local terms energy: -229.587503 where: bonds (distance) C4'-P energy: -50.457 bonds (distance) P-C4' energy: -40.618 flat angles C4'-P-C4' energy: -45.722 flat angles P-C4'-P energy: -27.553 tors. eta vs tors. theta energy: -65.238 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -766.015385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.015385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.480850 (E_RNA) where: Base-Base interactions energy: -539.991 where: short stacking energy: -219.081 Base-Backbone interact. energy: -1.212 local terms energy: -225.277060 where: bonds (distance) C4'-P energy: -48.390 bonds (distance) P-C4' energy: -37.079 flat angles C4'-P-C4' energy: -51.563 flat angles P-C4'-P energy: -30.329 tors. eta vs tors. theta energy: -57.916 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -771.493864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.493864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.166051 (E_RNA) where: Base-Base interactions energy: -546.210 where: short stacking energy: -225.568 Base-Backbone interact. energy: -0.324 local terms energy: -225.631262 where: bonds (distance) C4'-P energy: -33.582 bonds (distance) P-C4' energy: -41.720 flat angles C4'-P-C4' energy: -54.139 flat angles P-C4'-P energy: -40.881 tors. eta vs tors. theta energy: -55.310 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -706.262118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.262118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.094951 (E_RNA) where: Base-Base interactions energy: -511.525 where: short stacking energy: -202.874 Base-Backbone interact. energy: -1.046 local terms energy: -194.523374 where: bonds (distance) C4'-P energy: -34.891 bonds (distance) P-C4' energy: -41.613 flat angles C4'-P-C4' energy: -43.220 flat angles P-C4'-P energy: -26.502 tors. eta vs tors. theta energy: -48.298 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -707.112506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.112506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.764628 (E_RNA) where: Base-Base interactions energy: -482.548 where: short stacking energy: -193.042 Base-Backbone interact. energy: -0.938 local terms energy: -224.278590 where: bonds (distance) C4'-P energy: -46.105 bonds (distance) P-C4' energy: -44.606 flat angles C4'-P-C4' energy: -51.155 flat angles P-C4'-P energy: -28.994 tors. eta vs tors. theta energy: -53.420 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -685.995855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.995855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.283778 (E_RNA) where: Base-Base interactions energy: -499.479 where: short stacking energy: -203.482 Base-Backbone interact. energy: 2.217 local terms energy: -189.022146 where: bonds (distance) C4'-P energy: -35.981 bonds (distance) P-C4' energy: -36.940 flat angles C4'-P-C4' energy: -43.862 flat angles P-C4'-P energy: -27.451 tors. eta vs tors. theta energy: -44.788 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -887.411472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.411472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.959412 (E_RNA) where: Base-Base interactions energy: -628.242 where: short stacking energy: -266.994 Base-Backbone interact. energy: 0.421 local terms energy: -260.138129 where: bonds (distance) C4'-P energy: -43.311 bonds (distance) P-C4' energy: -53.562 flat angles C4'-P-C4' energy: -61.842 flat angles P-C4'-P energy: -29.559 tors. eta vs tors. theta energy: -71.865 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -880.966315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.966315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.776330 (E_RNA) where: Base-Base interactions energy: -641.989 where: short stacking energy: -254.621 Base-Backbone interact. energy: -2.571 local terms energy: -237.216670 where: bonds (distance) C4'-P energy: -44.206 bonds (distance) P-C4' energy: -38.888 flat angles C4'-P-C4' energy: -53.726 flat angles P-C4'-P energy: -40.296 tors. eta vs tors. theta energy: -60.101 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -858.658465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.658465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.345216 (E_RNA) where: Base-Base interactions energy: -604.320 where: short stacking energy: -245.484 Base-Backbone interact. energy: -1.199 local terms energy: -253.826249 where: bonds (distance) C4'-P energy: -42.855 bonds (distance) P-C4' energy: -45.533 flat angles C4'-P-C4' energy: -55.923 flat angles P-C4'-P energy: -35.933 tors. eta vs tors. theta energy: -73.583 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -856.902798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.902798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.141731 (E_RNA) where: Base-Base interactions energy: -621.212 where: short stacking energy: -246.745 Base-Backbone interact. energy: -2.978 local terms energy: -233.951930 where: bonds (distance) C4'-P energy: -36.295 bonds (distance) P-C4' energy: -50.302 flat angles C4'-P-C4' energy: -55.950 flat angles P-C4'-P energy: -28.896 tors. eta vs tors. theta energy: -62.509 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -812.498785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.498785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.231087 (E_RNA) where: Base-Base interactions energy: -564.649 where: short stacking energy: -236.940 Base-Backbone interact. energy: 0.669 local terms energy: -249.250567 where: bonds (distance) C4'-P energy: -50.223 bonds (distance) P-C4' energy: -49.300 flat angles C4'-P-C4' energy: -53.421 flat angles P-C4'-P energy: -33.026 tors. eta vs tors. theta energy: -63.280 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -775.518739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.518739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.822024 (E_RNA) where: Base-Base interactions energy: -550.211 where: short stacking energy: -234.182 Base-Backbone interact. energy: -0.459 local terms energy: -225.152301 where: bonds (distance) C4'-P energy: -43.073 bonds (distance) P-C4' energy: -38.838 flat angles C4'-P-C4' energy: -54.592 flat angles P-C4'-P energy: -32.997 tors. eta vs tors. theta energy: -55.652 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -749.332154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.332154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.659254 (E_RNA) where: Base-Base interactions energy: -536.508 where: short stacking energy: -214.115 Base-Backbone interact. energy: -0.927 local terms energy: -212.224508 where: bonds (distance) C4'-P energy: -42.890 bonds (distance) P-C4' energy: -37.430 flat angles C4'-P-C4' energy: -41.852 flat angles P-C4'-P energy: -36.186 tors. eta vs tors. theta energy: -53.867 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -715.983739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.983739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.164130 (E_RNA) where: Base-Base interactions energy: -508.146 where: short stacking energy: -198.749 Base-Backbone interact. energy: -2.376 local terms energy: -206.641846 where: bonds (distance) C4'-P energy: -34.372 bonds (distance) P-C4' energy: -45.599 flat angles C4'-P-C4' energy: -51.801 flat angles P-C4'-P energy: -29.472 tors. eta vs tors. theta energy: -45.398 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -698.393094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.393094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.868425 (E_RNA) where: Base-Base interactions energy: -519.496 where: short stacking energy: -214.921 Base-Backbone interact. energy: -1.096 local terms energy: -178.276179 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -33.064 flat angles C4'-P-C4' energy: -47.428 flat angles P-C4'-P energy: -26.074 tors. eta vs tors. theta energy: -43.707 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -700.740537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.740537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.934706 (E_RNA) where: Base-Base interactions energy: -506.225 where: short stacking energy: -197.714 Base-Backbone interact. energy: -1.305 local terms energy: -193.405373 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -45.005 flat angles C4'-P-C4' energy: -46.783 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -49.618 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -881.206294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.206294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.116301 (E_RNA) where: Base-Base interactions energy: -619.656 where: short stacking energy: -255.067 Base-Backbone interact. energy: -0.485 local terms energy: -261.974930 where: bonds (distance) C4'-P energy: -54.299 bonds (distance) P-C4' energy: -49.361 flat angles C4'-P-C4' energy: -56.823 flat angles P-C4'-P energy: -36.615 tors. eta vs tors. theta energy: -64.877 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -872.994725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.994725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.921700 (E_RNA) where: Base-Base interactions energy: -618.876 where: short stacking energy: -249.368 Base-Backbone interact. energy: -0.476 local terms energy: -255.570164 where: bonds (distance) C4'-P energy: -48.179 bonds (distance) P-C4' energy: -42.142 flat angles C4'-P-C4' energy: -59.178 flat angles P-C4'-P energy: -34.728 tors. eta vs tors. theta energy: -71.342 Dist. restrs. and SS energy: 1.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -875.063606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.063606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.357027 (E_RNA) where: Base-Base interactions energy: -630.766 where: short stacking energy: -243.655 Base-Backbone interact. energy: -2.377 local terms energy: -243.213795 where: bonds (distance) C4'-P energy: -49.621 bonds (distance) P-C4' energy: -45.049 flat angles C4'-P-C4' energy: -55.285 flat angles P-C4'-P energy: -32.404 tors. eta vs tors. theta energy: -60.855 Dist. restrs. and SS energy: 1.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -846.141582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.141582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.546129 (E_RNA) where: Base-Base interactions energy: -598.870 where: short stacking energy: -232.602 Base-Backbone interact. energy: 1.742 local terms energy: -249.417785 where: bonds (distance) C4'-P energy: -49.894 bonds (distance) P-C4' energy: -52.411 flat angles C4'-P-C4' energy: -53.921 flat angles P-C4'-P energy: -32.085 tors. eta vs tors. theta energy: -61.107 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -816.342399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.342399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.149291 (E_RNA) where: Base-Base interactions energy: -567.940 where: short stacking energy: -235.547 Base-Backbone interact. energy: -1.780 local terms energy: -248.429584 where: bonds (distance) C4'-P energy: -40.434 bonds (distance) P-C4' energy: -51.825 flat angles C4'-P-C4' energy: -55.876 flat angles P-C4'-P energy: -30.868 tors. eta vs tors. theta energy: -69.426 Dist. restrs. and SS energy: 1.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -764.951001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.951001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.758614 (E_RNA) where: Base-Base interactions energy: -545.773 where: short stacking energy: -229.557 Base-Backbone interact. energy: -1.154 local terms energy: -218.831625 where: bonds (distance) C4'-P energy: -40.162 bonds (distance) P-C4' energy: -40.066 flat angles C4'-P-C4' energy: -47.428 flat angles P-C4'-P energy: -33.502 tors. eta vs tors. theta energy: -57.673 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -730.818735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.818735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.929417 (E_RNA) where: Base-Base interactions energy: -532.005 where: short stacking energy: -219.157 Base-Backbone interact. energy: -1.230 local terms energy: -197.695150 where: bonds (distance) C4'-P energy: -37.632 bonds (distance) P-C4' energy: -42.970 flat angles C4'-P-C4' energy: -46.263 flat angles P-C4'-P energy: -24.637 tors. eta vs tors. theta energy: -46.194 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -758.881179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.881179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.851100 (E_RNA) where: Base-Base interactions energy: -533.193 where: short stacking energy: -214.948 Base-Backbone interact. energy: 1.467 local terms energy: -228.124742 where: bonds (distance) C4'-P energy: -45.681 bonds (distance) P-C4' energy: -43.850 flat angles C4'-P-C4' energy: -50.651 flat angles P-C4'-P energy: -26.338 tors. eta vs tors. theta energy: -61.605 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -702.409405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.409405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.437558 (E_RNA) where: Base-Base interactions energy: -504.019 where: short stacking energy: -211.181 Base-Backbone interact. energy: -0.492 local terms energy: -199.926010 where: bonds (distance) C4'-P energy: -42.147 bonds (distance) P-C4' energy: -46.287 flat angles C4'-P-C4' energy: -39.094 flat angles P-C4'-P energy: -25.743 tors. eta vs tors. theta energy: -46.655 Dist. restrs. and SS energy: 2.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -683.954638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.954638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.582261 (E_RNA) where: Base-Base interactions energy: -480.229 where: short stacking energy: -180.700 Base-Backbone interact. energy: -1.432 local terms energy: -202.921014 where: bonds (distance) C4'-P energy: -41.774 bonds (distance) P-C4' energy: -47.429 flat angles C4'-P-C4' energy: -45.127 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -46.911 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -875.562196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.562196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.909083 (E_RNA) where: Base-Base interactions energy: -632.041 where: short stacking energy: -261.650 Base-Backbone interact. energy: -0.210 local terms energy: -243.657951 where: bonds (distance) C4'-P energy: -44.285 bonds (distance) P-C4' energy: -47.998 flat angles C4'-P-C4' energy: -54.322 flat angles P-C4'-P energy: -30.931 tors. eta vs tors. theta energy: -66.121 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -870.667569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.667569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.624752 (E_RNA) where: Base-Base interactions energy: -618.666 where: short stacking energy: -253.706 Base-Backbone interact. energy: -0.112 local terms energy: -252.846270 where: bonds (distance) C4'-P energy: -46.501 bonds (distance) P-C4' energy: -52.772 flat angles C4'-P-C4' energy: -59.258 flat angles P-C4'-P energy: -32.442 tors. eta vs tors. theta energy: -61.873 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -859.230189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.230189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.144260 (E_RNA) where: Base-Base interactions energy: -608.712 where: short stacking energy: -244.167 Base-Backbone interact. energy: -1.406 local terms energy: -250.026817 where: bonds (distance) C4'-P energy: -46.989 bonds (distance) P-C4' energy: -46.919 flat angles C4'-P-C4' energy: -55.820 flat angles P-C4'-P energy: -30.894 tors. eta vs tors. theta energy: -69.405 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -846.661584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.661584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.006214 (E_RNA) where: Base-Base interactions energy: -597.849 where: short stacking energy: -248.446 Base-Backbone interact. energy: -2.353 local terms energy: -247.804331 where: bonds (distance) C4'-P energy: -47.537 bonds (distance) P-C4' energy: -53.918 flat angles C4'-P-C4' energy: -51.426 flat angles P-C4'-P energy: -37.641 tors. eta vs tors. theta energy: -57.281 Dist. restrs. and SS energy: 1.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -799.705228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.705228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.927256 (E_RNA) where: Base-Base interactions energy: -565.876 where: short stacking energy: -238.463 Base-Backbone interact. energy: -0.869 local terms energy: -233.181616 where: bonds (distance) C4'-P energy: -47.680 bonds (distance) P-C4' energy: -54.054 flat angles C4'-P-C4' energy: -44.219 flat angles P-C4'-P energy: -25.101 tors. eta vs tors. theta energy: -62.128 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -821.753066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.753066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.203879 (E_RNA) where: Base-Base interactions energy: -580.632 where: short stacking energy: -222.159 Base-Backbone interact. energy: -2.515 local terms energy: -240.056788 where: bonds (distance) C4'-P energy: -46.291 bonds (distance) P-C4' energy: -47.838 flat angles C4'-P-C4' energy: -49.178 flat angles P-C4'-P energy: -37.503 tors. eta vs tors. theta energy: -59.247 Dist. restrs. and SS energy: 1.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -760.297777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.297777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.147420 (E_RNA) where: Base-Base interactions energy: -542.341 where: short stacking energy: -215.396 Base-Backbone interact. energy: -1.119 local terms energy: -217.687995 where: bonds (distance) C4'-P energy: -38.001 bonds (distance) P-C4' energy: -40.508 flat angles C4'-P-C4' energy: -52.977 flat angles P-C4'-P energy: -27.062 tors. eta vs tors. theta energy: -59.139 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -715.539582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.539582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.326975 (E_RNA) where: Base-Base interactions energy: -506.940 where: short stacking energy: -205.121 Base-Backbone interact. energy: -2.073 local terms energy: -208.314225 where: bonds (distance) C4'-P energy: -42.645 bonds (distance) P-C4' energy: -38.482 flat angles C4'-P-C4' energy: -47.037 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -58.029 Dist. restrs. and SS energy: 1.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -706.845186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.845186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.445582 (E_RNA) where: Base-Base interactions energy: -491.730 where: short stacking energy: -203.995 Base-Backbone interact. energy: -1.515 local terms energy: -214.200144 where: bonds (distance) C4'-P energy: -31.791 bonds (distance) P-C4' energy: -51.089 flat angles C4'-P-C4' energy: -50.799 flat angles P-C4'-P energy: -30.615 tors. eta vs tors. theta energy: -49.906 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -663.153041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.153041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.288090 (E_RNA) where: Base-Base interactions energy: -459.489 where: short stacking energy: -196.976 Base-Backbone interact. energy: 1.702 local terms energy: -206.501012 where: bonds (distance) C4'-P energy: -41.798 bonds (distance) P-C4' energy: -45.460 flat angles C4'-P-C4' energy: -47.445 flat angles P-C4'-P energy: -28.464 tors. eta vs tors. theta energy: -43.334 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -888.423606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.423606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.160152 (E_RNA) where: Base-Base interactions energy: -617.606 where: short stacking energy: -258.225 Base-Backbone interact. energy: 1.814 local terms energy: -273.367388 where: bonds (distance) C4'-P energy: -51.128 bonds (distance) P-C4' energy: -50.317 flat angles C4'-P-C4' energy: -50.228 flat angles P-C4'-P energy: -47.650 tors. eta vs tors. theta energy: -74.045 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -871.010100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.010100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.740090 (E_RNA) where: Base-Base interactions energy: -622.458 where: short stacking energy: -254.539 Base-Backbone interact. energy: -1.500 local terms energy: -247.781993 where: bonds (distance) C4'-P energy: -42.302 bonds (distance) P-C4' energy: -41.647 flat angles C4'-P-C4' energy: -54.176 flat angles P-C4'-P energy: -41.749 tors. eta vs tors. theta energy: -67.907 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -850.887285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.887285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.954262 (E_RNA) where: Base-Base interactions energy: -605.365 where: short stacking energy: -238.734 Base-Backbone interact. energy: -1.514 local terms energy: -245.075691 where: bonds (distance) C4'-P energy: -46.670 bonds (distance) P-C4' energy: -52.670 flat angles C4'-P-C4' energy: -53.843 flat angles P-C4'-P energy: -31.650 tors. eta vs tors. theta energy: -60.243 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -846.757303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.757303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.692904 (E_RNA) where: Base-Base interactions energy: -613.108 where: short stacking energy: -224.969 Base-Backbone interact. energy: -1.639 local terms energy: -232.946313 where: bonds (distance) C4'-P energy: -45.880 bonds (distance) P-C4' energy: -43.804 flat angles C4'-P-C4' energy: -48.265 flat angles P-C4'-P energy: -34.039 tors. eta vs tors. theta energy: -60.958 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -793.084415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.084415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.663411 (E_RNA) where: Base-Base interactions energy: -568.277 where: short stacking energy: -243.341 Base-Backbone interact. energy: -1.462 local terms energy: -223.924480 where: bonds (distance) C4'-P energy: -42.760 bonds (distance) P-C4' energy: -51.787 flat angles C4'-P-C4' energy: -43.314 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -61.664 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -804.471082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.471082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.210853 (E_RNA) where: Base-Base interactions energy: -577.596 where: short stacking energy: -239.641 Base-Backbone interact. energy: -1.127 local terms energy: -226.488032 where: bonds (distance) C4'-P energy: -40.075 bonds (distance) P-C4' energy: -42.645 flat angles C4'-P-C4' energy: -46.030 flat angles P-C4'-P energy: -33.214 tors. eta vs tors. theta energy: -64.524 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -738.672227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.672227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.896614 (E_RNA) where: Base-Base interactions energy: -531.062 where: short stacking energy: -212.005 Base-Backbone interact. energy: -0.896 local terms energy: -207.938853 where: bonds (distance) C4'-P energy: -34.188 bonds (distance) P-C4' energy: -42.351 flat angles C4'-P-C4' energy: -46.452 flat angles P-C4'-P energy: -31.768 tors. eta vs tors. theta energy: -53.181 Dist. restrs. and SS energy: 1.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -726.441853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.441853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.086062 (E_RNA) where: Base-Base interactions energy: -518.768 where: short stacking energy: -223.573 Base-Backbone interact. energy: -0.156 local terms energy: -211.162550 where: bonds (distance) C4'-P energy: -39.292 bonds (distance) P-C4' energy: -43.630 flat angles C4'-P-C4' energy: -45.598 flat angles P-C4'-P energy: -30.046 tors. eta vs tors. theta energy: -52.596 Dist. restrs. and SS energy: 3.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -691.849248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.849248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.198755 (E_RNA) where: Base-Base interactions energy: -490.944 where: short stacking energy: -205.066 Base-Backbone interact. energy: -0.849 local terms energy: -200.405276 where: bonds (distance) C4'-P energy: -31.232 bonds (distance) P-C4' energy: -41.419 flat angles C4'-P-C4' energy: -51.365 flat angles P-C4'-P energy: -27.193 tors. eta vs tors. theta energy: -49.196 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -649.576592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.576592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.079426 (E_RNA) where: Base-Base interactions energy: -468.898 where: short stacking energy: -183.688 Base-Backbone interact. energy: -1.250 local terms energy: -179.931796 where: bonds (distance) C4'-P energy: -24.287 bonds (distance) P-C4' energy: -38.486 flat angles C4'-P-C4' energy: -46.780 flat angles P-C4'-P energy: -35.052 tors. eta vs tors. theta energy: -35.327 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -872.719754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.719754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.539620 (E_RNA) where: Base-Base interactions energy: -610.223 where: short stacking energy: -248.260 Base-Backbone interact. energy: -0.857 local terms energy: -262.460366 where: bonds (distance) C4'-P energy: -51.465 bonds (distance) P-C4' energy: -49.291 flat angles C4'-P-C4' energy: -55.642 flat angles P-C4'-P energy: -34.289 tors. eta vs tors. theta energy: -71.774 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -875.747001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.747001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.046987 (E_RNA) where: Base-Base interactions energy: -609.532 where: short stacking energy: -257.456 Base-Backbone interact. energy: -1.602 local terms energy: -265.913267 where: bonds (distance) C4'-P energy: -43.658 bonds (distance) P-C4' energy: -47.261 flat angles C4'-P-C4' energy: -56.427 flat angles P-C4'-P energy: -43.387 tors. eta vs tors. theta energy: -75.179 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -875.903771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.903771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.450418 (E_RNA) where: Base-Base interactions energy: -644.634 where: short stacking energy: -254.242 Base-Backbone interact. energy: -2.695 local terms energy: -230.121888 where: bonds (distance) C4'-P energy: -38.315 bonds (distance) P-C4' energy: -44.444 flat angles C4'-P-C4' energy: -53.223 flat angles P-C4'-P energy: -32.368 tors. eta vs tors. theta energy: -61.772 Dist. restrs. and SS energy: 1.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -824.313462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.313462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.520976 (E_RNA) where: Base-Base interactions energy: -591.271 where: short stacking energy: -240.000 Base-Backbone interact. energy: -0.488 local terms energy: -234.761783 where: bonds (distance) C4'-P energy: -55.214 bonds (distance) P-C4' energy: -46.025 flat angles C4'-P-C4' energy: -46.469 flat angles P-C4'-P energy: -34.683 tors. eta vs tors. theta energy: -52.370 Dist. restrs. and SS energy: 2.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -799.828547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.828547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.140649 (E_RNA) where: Base-Base interactions energy: -570.261 where: short stacking energy: -232.521 Base-Backbone interact. energy: -0.634 local terms energy: -229.246057 where: bonds (distance) C4'-P energy: -45.592 bonds (distance) P-C4' energy: -46.278 flat angles C4'-P-C4' energy: -47.660 flat angles P-C4'-P energy: -38.102 tors. eta vs tors. theta energy: -51.614 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -785.484425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.484425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.427405 (E_RNA) where: Base-Base interactions energy: -561.315 where: short stacking energy: -236.852 Base-Backbone interact. energy: -0.831 local terms energy: -224.282208 where: bonds (distance) C4'-P energy: -36.548 bonds (distance) P-C4' energy: -45.489 flat angles C4'-P-C4' energy: -55.487 flat angles P-C4'-P energy: -30.741 tors. eta vs tors. theta energy: -56.017 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -779.671105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.671105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.962678 (E_RNA) where: Base-Base interactions energy: -554.417 where: short stacking energy: -225.032 Base-Backbone interact. energy: -1.105 local terms energy: -224.440833 where: bonds (distance) C4'-P energy: -31.927 bonds (distance) P-C4' energy: -47.964 flat angles C4'-P-C4' energy: -50.808 flat angles P-C4'-P energy: -34.444 tors. eta vs tors. theta energy: -59.298 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -687.191995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.191995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.400275 (E_RNA) where: Base-Base interactions energy: -490.067 where: short stacking energy: -192.462 Base-Backbone interact. energy: 1.250 local terms energy: -198.583126 where: bonds (distance) C4'-P energy: -31.476 bonds (distance) P-C4' energy: -43.928 flat angles C4'-P-C4' energy: -49.337 flat angles P-C4'-P energy: -23.950 tors. eta vs tors. theta energy: -49.893 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -728.973822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.973822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.670857 (E_RNA) where: Base-Base interactions energy: -541.575 where: short stacking energy: -209.843 Base-Backbone interact. energy: -0.105 local terms energy: -188.990937 where: bonds (distance) C4'-P energy: -31.560 bonds (distance) P-C4' energy: -33.001 flat angles C4'-P-C4' energy: -45.130 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -55.800 Dist. restrs. and SS energy: 1.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -691.400707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.400707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.952579 (E_RNA) where: Base-Base interactions energy: -497.093 where: short stacking energy: -203.852 Base-Backbone interact. energy: -1.174 local terms energy: -193.686124 where: bonds (distance) C4'-P energy: -37.848 bonds (distance) P-C4' energy: -41.424 flat angles C4'-P-C4' energy: -38.637 flat angles P-C4'-P energy: -33.040 tors. eta vs tors. theta energy: -42.739 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -881.033777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.033777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.120328 (E_RNA) where: Base-Base interactions energy: -618.705 where: short stacking energy: -253.005 Base-Backbone interact. energy: -1.845 local terms energy: -260.570615 where: bonds (distance) C4'-P energy: -50.075 bonds (distance) P-C4' energy: -48.630 flat angles C4'-P-C4' energy: -54.807 flat angles P-C4'-P energy: -39.816 tors. eta vs tors. theta energy: -67.243 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -895.085344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.085344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.344810 (E_RNA) where: Base-Base interactions energy: -652.255 where: short stacking energy: -264.208 Base-Backbone interact. energy: -1.467 local terms energy: -242.622633 where: bonds (distance) C4'-P energy: -47.058 bonds (distance) P-C4' energy: -42.419 flat angles C4'-P-C4' energy: -56.075 flat angles P-C4'-P energy: -31.908 tors. eta vs tors. theta energy: -65.163 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -844.188672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.188672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.838111 (E_RNA) where: Base-Base interactions energy: -600.469 where: short stacking energy: -253.431 Base-Backbone interact. energy: -1.281 local terms energy: -244.087680 where: bonds (distance) C4'-P energy: -42.400 bonds (distance) P-C4' energy: -39.944 flat angles C4'-P-C4' energy: -55.101 flat angles P-C4'-P energy: -41.041 tors. eta vs tors. theta energy: -65.601 Dist. restrs. and SS energy: 1.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -803.684143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.684143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.201026 (E_RNA) where: Base-Base interactions energy: -565.538 where: short stacking energy: -243.350 Base-Backbone interact. energy: 3.776 local terms energy: -242.439847 where: bonds (distance) C4'-P energy: -43.514 bonds (distance) P-C4' energy: -47.542 flat angles C4'-P-C4' energy: -51.533 flat angles P-C4'-P energy: -41.186 tors. eta vs tors. theta energy: -58.664 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -784.645912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.645912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.311803 (E_RNA) where: Base-Base interactions energy: -566.666 where: short stacking energy: -240.073 Base-Backbone interact. energy: -0.850 local terms energy: -217.795475 where: bonds (distance) C4'-P energy: -43.029 bonds (distance) P-C4' energy: -30.871 flat angles C4'-P-C4' energy: -51.169 flat angles P-C4'-P energy: -31.654 tors. eta vs tors. theta energy: -61.073 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -771.896874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.896874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.468045 (E_RNA) where: Base-Base interactions energy: -554.500 where: short stacking energy: -221.116 Base-Backbone interact. energy: -0.864 local terms energy: -217.104287 where: bonds (distance) C4'-P energy: -35.890 bonds (distance) P-C4' energy: -49.296 flat angles C4'-P-C4' energy: -42.432 flat angles P-C4'-P energy: -32.002 tors. eta vs tors. theta energy: -57.485 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -738.586889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.586889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.068103 (E_RNA) where: Base-Base interactions energy: -506.149 where: short stacking energy: -202.719 Base-Backbone interact. energy: -1.553 local terms energy: -232.366347 where: bonds (distance) C4'-P energy: -50.353 bonds (distance) P-C4' energy: -45.933 flat angles C4'-P-C4' energy: -51.274 flat angles P-C4'-P energy: -30.663 tors. eta vs tors. theta energy: -54.143 Dist. restrs. and SS energy: 1.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -730.388521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.388521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.349659 (E_RNA) where: Base-Base interactions energy: -515.788 where: short stacking energy: -203.078 Base-Backbone interact. energy: -0.013 local terms energy: -215.548644 where: bonds (distance) C4'-P energy: -40.145 bonds (distance) P-C4' energy: -37.642 flat angles C4'-P-C4' energy: -49.127 flat angles P-C4'-P energy: -37.035 tors. eta vs tors. theta energy: -51.600 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -713.964223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.964223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.246745 (E_RNA) where: Base-Base interactions energy: -515.469 where: short stacking energy: -218.695 Base-Backbone interact. energy: -0.667 local terms energy: -198.111116 where: bonds (distance) C4'-P energy: -33.362 bonds (distance) P-C4' energy: -38.366 flat angles C4'-P-C4' energy: -47.133 flat angles P-C4'-P energy: -28.895 tors. eta vs tors. theta energy: -50.355 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -709.806328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.806328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.593935 (E_RNA) where: Base-Base interactions energy: -498.420 where: short stacking energy: -203.154 Base-Backbone interact. energy: 0.382 local terms energy: -212.556139 where: bonds (distance) C4'-P energy: -37.061 bonds (distance) P-C4' energy: -44.362 flat angles C4'-P-C4' energy: -50.441 flat angles P-C4'-P energy: -38.884 tors. eta vs tors. theta energy: -41.808 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -906.201255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.201255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.889513 (E_RNA) where: Base-Base interactions energy: -665.983 where: short stacking energy: -260.650 Base-Backbone interact. energy: -1.802 local terms energy: -240.104986 where: bonds (distance) C4'-P energy: -47.146 bonds (distance) P-C4' energy: -50.016 flat angles C4'-P-C4' energy: -54.728 flat angles P-C4'-P energy: -28.687 tors. eta vs tors. theta energy: -59.527 Dist. restrs. and SS energy: 1.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -865.124823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.124823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.478287 (E_RNA) where: Base-Base interactions energy: -604.359 where: short stacking energy: -257.390 Base-Backbone interact. energy: -2.493 local terms energy: -259.626183 where: bonds (distance) C4'-P energy: -52.570 bonds (distance) P-C4' energy: -48.096 flat angles C4'-P-C4' energy: -56.122 flat angles P-C4'-P energy: -35.927 tors. eta vs tors. theta energy: -66.911 Dist. restrs. and SS energy: 1.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -833.264659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.264659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.343189 (E_RNA) where: Base-Base interactions energy: -588.876 where: short stacking energy: -246.555 Base-Backbone interact. energy: -0.826 local terms energy: -244.640880 where: bonds (distance) C4'-P energy: -46.000 bonds (distance) P-C4' energy: -49.976 flat angles C4'-P-C4' energy: -48.953 flat angles P-C4'-P energy: -34.878 tors. eta vs tors. theta energy: -64.834 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -812.662794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.662794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.259754 (E_RNA) where: Base-Base interactions energy: -582.793 where: short stacking energy: -226.280 Base-Backbone interact. energy: -0.804 local terms energy: -229.662359 where: bonds (distance) C4'-P energy: -46.958 bonds (distance) P-C4' energy: -50.965 flat angles C4'-P-C4' energy: -46.678 flat angles P-C4'-P energy: -26.034 tors. eta vs tors. theta energy: -59.027 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -813.783236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.783236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.650138 (E_RNA) where: Base-Base interactions energy: -590.952 where: short stacking energy: -240.095 Base-Backbone interact. energy: -1.441 local terms energy: -222.257039 where: bonds (distance) C4'-P energy: -44.516 bonds (distance) P-C4' energy: -47.304 flat angles C4'-P-C4' energy: -47.140 flat angles P-C4'-P energy: -27.497 tors. eta vs tors. theta energy: -55.799 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -776.389339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.389339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.031369 (E_RNA) where: Base-Base interactions energy: -547.009 where: short stacking energy: -225.698 Base-Backbone interact. energy: -1.905 local terms energy: -228.116654 where: bonds (distance) C4'-P energy: -45.817 bonds (distance) P-C4' energy: -37.861 flat angles C4'-P-C4' energy: -50.132 flat angles P-C4'-P energy: -37.300 tors. eta vs tors. theta energy: -57.006 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -731.858626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.858626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.946801 (E_RNA) where: Base-Base interactions energy: -521.876 where: short stacking energy: -210.424 Base-Backbone interact. energy: -1.529 local terms energy: -208.541929 where: bonds (distance) C4'-P energy: -43.304 bonds (distance) P-C4' energy: -42.161 flat angles C4'-P-C4' energy: -46.368 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -53.203 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -722.977366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.977366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.907569 (E_RNA) where: Base-Base interactions energy: -523.231 where: short stacking energy: -210.908 Base-Backbone interact. energy: 0.403 local terms energy: -202.079156 where: bonds (distance) C4'-P energy: -44.286 bonds (distance) P-C4' energy: -33.200 flat angles C4'-P-C4' energy: -43.438 flat angles P-C4'-P energy: -31.543 tors. eta vs tors. theta energy: -49.612 Dist. restrs. and SS energy: 1.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -707.902175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.902175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.469996 (E_RNA) where: Base-Base interactions energy: -513.822 where: short stacking energy: -211.164 Base-Backbone interact. energy: -1.518 local terms energy: -193.129349 where: bonds (distance) C4'-P energy: -31.146 bonds (distance) P-C4' energy: -35.299 flat angles C4'-P-C4' energy: -49.406 flat angles P-C4'-P energy: -26.115 tors. eta vs tors. theta energy: -51.163 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -633.638404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.638404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.599081 (E_RNA) where: Base-Base interactions energy: -456.761 where: short stacking energy: -196.845 Base-Backbone interact. energy: -1.363 local terms energy: -181.474634 where: bonds (distance) C4'-P energy: -28.211 bonds (distance) P-C4' energy: -42.644 flat angles C4'-P-C4' energy: -50.979 flat angles P-C4'-P energy: -18.570 tors. eta vs tors. theta energy: -41.071 Dist. restrs. and SS energy: 5.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -914.144939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.144939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.379174 (E_RNA) where: Base-Base interactions energy: -660.902 where: short stacking energy: -259.420 Base-Backbone interact. energy: 0.556 local terms energy: -255.032627 where: bonds (distance) C4'-P energy: -48.440 bonds (distance) P-C4' energy: -50.136 flat angles C4'-P-C4' energy: -55.709 flat angles P-C4'-P energy: -36.894 tors. eta vs tors. theta energy: -63.853 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -855.516935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.516935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.911499 (E_RNA) where: Base-Base interactions energy: -610.151 where: short stacking energy: -262.495 Base-Backbone interact. energy: -2.150 local terms energy: -243.610538 where: bonds (distance) C4'-P energy: -46.891 bonds (distance) P-C4' energy: -43.632 flat angles C4'-P-C4' energy: -57.227 flat angles P-C4'-P energy: -29.266 tors. eta vs tors. theta energy: -66.595 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -856.351806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.351806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.729979 (E_RNA) where: Base-Base interactions energy: -604.350 where: short stacking energy: -249.883 Base-Backbone interact. energy: -0.751 local terms energy: -251.628619 where: bonds (distance) C4'-P energy: -42.602 bonds (distance) P-C4' energy: -38.879 flat angles C4'-P-C4' energy: -61.980 flat angles P-C4'-P energy: -40.249 tors. eta vs tors. theta energy: -67.919 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -810.275509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.275509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.944766 (E_RNA) where: Base-Base interactions energy: -584.812 where: short stacking energy: -229.208 Base-Backbone interact. energy: -0.867 local terms energy: -227.265430 where: bonds (distance) C4'-P energy: -40.722 bonds (distance) P-C4' energy: -47.754 flat angles C4'-P-C4' energy: -43.491 flat angles P-C4'-P energy: -35.473 tors. eta vs tors. theta energy: -59.825 Dist. restrs. and SS energy: 2.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -794.019437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.019437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.483798 (E_RNA) where: Base-Base interactions energy: -552.634 where: short stacking energy: -236.633 Base-Backbone interact. energy: -0.982 local terms energy: -240.867352 where: bonds (distance) C4'-P energy: -48.905 bonds (distance) P-C4' energy: -42.564 flat angles C4'-P-C4' energy: -50.923 flat angles P-C4'-P energy: -34.301 tors. eta vs tors. theta energy: -64.175 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -774.024258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.024258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.415969 (E_RNA) where: Base-Base interactions energy: -548.449 where: short stacking energy: -230.717 Base-Backbone interact. energy: -2.393 local terms energy: -223.573886 where: bonds (distance) C4'-P energy: -44.995 bonds (distance) P-C4' energy: -39.634 flat angles C4'-P-C4' energy: -51.423 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: -61.562 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -731.519494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.519494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.778285 (E_RNA) where: Base-Base interactions energy: -513.812 where: short stacking energy: -214.629 Base-Backbone interact. energy: 1.563 local terms energy: -219.529159 where: bonds (distance) C4'-P energy: -44.861 bonds (distance) P-C4' energy: -43.323 flat angles C4'-P-C4' energy: -48.392 flat angles P-C4'-P energy: -31.818 tors. eta vs tors. theta energy: -51.135 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -731.500269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.500269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.621838 (E_RNA) where: Base-Base interactions energy: -520.340 where: short stacking energy: -208.213 Base-Backbone interact. energy: -0.751 local terms energy: -210.531275 where: bonds (distance) C4'-P energy: -36.431 bonds (distance) P-C4' energy: -40.847 flat angles C4'-P-C4' energy: -48.527 flat angles P-C4'-P energy: -31.031 tors. eta vs tors. theta energy: -53.695 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -698.891535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.891535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.380785 (E_RNA) where: Base-Base interactions energy: -505.274 where: short stacking energy: -212.624 Base-Backbone interact. energy: 2.024 local terms energy: -198.130325 where: bonds (distance) C4'-P energy: -28.954 bonds (distance) P-C4' energy: -39.783 flat angles C4'-P-C4' energy: -36.231 flat angles P-C4'-P energy: -32.083 tors. eta vs tors. theta energy: -61.079 Dist. restrs. and SS energy: 2.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -640.421000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.421000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.474153 (E_RNA) where: Base-Base interactions energy: -472.076 where: short stacking energy: -190.895 Base-Backbone interact. energy: -0.609 local terms energy: -169.788668 where: bonds (distance) C4'-P energy: -38.637 bonds (distance) P-C4' energy: -29.715 flat angles C4'-P-C4' energy: -38.504 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -39.457 Dist. restrs. and SS energy: 2.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -912.553849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.553849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.471542 (E_RNA) where: Base-Base interactions energy: -652.152 where: short stacking energy: -254.879 Base-Backbone interact. energy: -0.915 local terms energy: -260.404900 where: bonds (distance) C4'-P energy: -48.637 bonds (distance) P-C4' energy: -48.370 flat angles C4'-P-C4' energy: -56.226 flat angles P-C4'-P energy: -40.612 tors. eta vs tors. theta energy: -66.559 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -874.737439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.737439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.982780 (E_RNA) where: Base-Base interactions energy: -613.652 where: short stacking energy: -251.394 Base-Backbone interact. energy: -0.630 local terms energy: -260.701024 where: bonds (distance) C4'-P energy: -48.700 bonds (distance) P-C4' energy: -53.352 flat angles C4'-P-C4' energy: -52.934 flat angles P-C4'-P energy: -33.916 tors. eta vs tors. theta energy: -71.798 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -869.341361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.341361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.224121 (E_RNA) where: Base-Base interactions energy: -610.863 where: short stacking energy: -253.373 Base-Backbone interact. energy: -1.240 local terms energy: -258.121132 where: bonds (distance) C4'-P energy: -42.650 bonds (distance) P-C4' energy: -54.010 flat angles C4'-P-C4' energy: -48.459 flat angles P-C4'-P energy: -41.844 tors. eta vs tors. theta energy: -71.158 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -803.865837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.865837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.217364 (E_RNA) where: Base-Base interactions energy: -569.319 where: short stacking energy: -235.268 Base-Backbone interact. energy: -1.367 local terms energy: -233.531033 where: bonds (distance) C4'-P energy: -45.828 bonds (distance) P-C4' energy: -44.859 flat angles C4'-P-C4' energy: -48.259 flat angles P-C4'-P energy: -37.226 tors. eta vs tors. theta energy: -57.359 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -770.772564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.772564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.561417 (E_RNA) where: Base-Base interactions energy: -543.436 where: short stacking energy: -220.152 Base-Backbone interact. energy: 0.635 local terms energy: -229.759794 where: bonds (distance) C4'-P energy: -42.166 bonds (distance) P-C4' energy: -52.859 flat angles C4'-P-C4' energy: -51.106 flat angles P-C4'-P energy: -27.132 tors. eta vs tors. theta energy: -56.497 Dist. restrs. and SS energy: 1.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -789.516448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.516448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.822421 (E_RNA) where: Base-Base interactions energy: -560.124 where: short stacking energy: -231.962 Base-Backbone interact. energy: -2.023 local terms energy: -227.674932 where: bonds (distance) C4'-P energy: -35.467 bonds (distance) P-C4' energy: -41.271 flat angles C4'-P-C4' energy: -48.865 flat angles P-C4'-P energy: -36.302 tors. eta vs tors. theta energy: -65.770 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -734.918292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.918292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.917639 (E_RNA) where: Base-Base interactions energy: -537.208 where: short stacking energy: -217.169 Base-Backbone interact. energy: -0.545 local terms energy: -198.163900 where: bonds (distance) C4'-P energy: -38.120 bonds (distance) P-C4' energy: -42.402 flat angles C4'-P-C4' energy: -42.194 flat angles P-C4'-P energy: -28.785 tors. eta vs tors. theta energy: -46.662 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -714.923818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.923818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.903240 (E_RNA) where: Base-Base interactions energy: -504.643 where: short stacking energy: -202.042 Base-Backbone interact. energy: -1.217 local terms energy: -210.043080 where: bonds (distance) C4'-P energy: -47.283 bonds (distance) P-C4' energy: -46.249 flat angles C4'-P-C4' energy: -47.169 flat angles P-C4'-P energy: -26.462 tors. eta vs tors. theta energy: -42.880 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -695.183479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.183479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.676318 (E_RNA) where: Base-Base interactions energy: -496.887 where: short stacking energy: -186.021 Base-Backbone interact. energy: -0.758 local terms energy: -198.030626 where: bonds (distance) C4'-P energy: -27.474 bonds (distance) P-C4' energy: -49.136 flat angles C4'-P-C4' energy: -51.006 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: -45.040 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -640.452313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.452313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.897295 (E_RNA) where: Base-Base interactions energy: -462.627 where: short stacking energy: -179.726 Base-Backbone interact. energy: -1.935 local terms energy: -178.335684 where: bonds (distance) C4'-P energy: -31.114 bonds (distance) P-C4' energy: -39.519 flat angles C4'-P-C4' energy: -39.675 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -45.230 Dist. restrs. and SS energy: 2.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -910.659847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.659847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.779783 (E_RNA) where: Base-Base interactions energy: -656.181 where: short stacking energy: -258.168 Base-Backbone interact. energy: -1.043 local terms energy: -253.555328 where: bonds (distance) C4'-P energy: -44.919 bonds (distance) P-C4' energy: -52.802 flat angles C4'-P-C4' energy: -56.584 flat angles P-C4'-P energy: -32.689 tors. eta vs tors. theta energy: -66.562 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -881.890115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.890115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.947819 (E_RNA) where: Base-Base interactions energy: -624.299 where: short stacking energy: -237.505 Base-Backbone interact. energy: -0.553 local terms energy: -258.095122 where: bonds (distance) C4'-P energy: -46.522 bonds (distance) P-C4' energy: -51.575 flat angles C4'-P-C4' energy: -56.229 flat angles P-C4'-P energy: -40.107 tors. eta vs tors. theta energy: -63.663 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -851.377879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.377879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.931245 (E_RNA) where: Base-Base interactions energy: -607.698 where: short stacking energy: -255.329 Base-Backbone interact. energy: -0.378 local terms energy: -243.855252 where: bonds (distance) C4'-P energy: -37.981 bonds (distance) P-C4' energy: -42.109 flat angles C4'-P-C4' energy: -56.878 flat angles P-C4'-P energy: -34.939 tors. eta vs tors. theta energy: -71.949 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -799.445303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.445303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.877361 (E_RNA) where: Base-Base interactions energy: -567.812 where: short stacking energy: -237.984 Base-Backbone interact. energy: -1.888 local terms energy: -230.177021 where: bonds (distance) C4'-P energy: -48.503 bonds (distance) P-C4' energy: -38.905 flat angles C4'-P-C4' energy: -49.976 flat angles P-C4'-P energy: -33.644 tors. eta vs tors. theta energy: -59.149 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -788.554897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.554897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.616733 (E_RNA) where: Base-Base interactions energy: -558.544 where: short stacking energy: -235.460 Base-Backbone interact. energy: -0.162 local terms energy: -230.910603 where: bonds (distance) C4'-P energy: -41.783 bonds (distance) P-C4' energy: -34.872 flat angles C4'-P-C4' energy: -45.913 flat angles P-C4'-P energy: -39.840 tors. eta vs tors. theta energy: -68.502 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -790.200414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.200414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.420778 (E_RNA) where: Base-Base interactions energy: -561.898 where: short stacking energy: -228.467 Base-Backbone interact. energy: -1.690 local terms energy: -226.833440 where: bonds (distance) C4'-P energy: -43.540 bonds (distance) P-C4' energy: -44.250 flat angles C4'-P-C4' energy: -48.259 flat angles P-C4'-P energy: -33.367 tors. eta vs tors. theta energy: -57.417 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -725.939538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.939538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.702638 (E_RNA) where: Base-Base interactions energy: -498.506 where: short stacking energy: -219.457 Base-Backbone interact. energy: -0.351 local terms energy: -227.845743 where: bonds (distance) C4'-P energy: -37.742 bonds (distance) P-C4' energy: -47.649 flat angles C4'-P-C4' energy: -56.025 flat angles P-C4'-P energy: -32.864 tors. eta vs tors. theta energy: -53.566 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -707.848572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.848572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.416419 (E_RNA) where: Base-Base interactions energy: -505.381 where: short stacking energy: -206.109 Base-Backbone interact. energy: -1.608 local terms energy: -201.427889 where: bonds (distance) C4'-P energy: -35.822 bonds (distance) P-C4' energy: -44.695 flat angles C4'-P-C4' energy: -43.812 flat angles P-C4'-P energy: -29.824 tors. eta vs tors. theta energy: -47.276 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -698.945874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.945874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.683868 (E_RNA) where: Base-Base interactions energy: -507.620 where: short stacking energy: -200.480 Base-Backbone interact. energy: -2.434 local terms energy: -189.630084 where: bonds (distance) C4'-P energy: -32.596 bonds (distance) P-C4' energy: -42.265 flat angles C4'-P-C4' energy: -49.559 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -43.585 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -649.816540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.816540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.057293 (E_RNA) where: Base-Base interactions energy: -467.844 where: short stacking energy: -198.235 Base-Backbone interact. energy: 3.155 local terms energy: -188.368091 where: bonds (distance) C4'-P energy: -46.080 bonds (distance) P-C4' energy: -33.899 flat angles C4'-P-C4' energy: -39.629 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -48.138 Dist. restrs. and SS energy: 3.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -904.371556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.371556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.847166 (E_RNA) where: Base-Base interactions energy: -645.662 where: short stacking energy: -262.399 Base-Backbone interact. energy: -1.250 local terms energy: -257.935214 where: bonds (distance) C4'-P energy: -42.988 bonds (distance) P-C4' energy: -48.714 flat angles C4'-P-C4' energy: -57.357 flat angles P-C4'-P energy: -36.279 tors. eta vs tors. theta energy: -72.597 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -895.550463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.550463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.764438 (E_RNA) where: Base-Base interactions energy: -641.361 where: short stacking energy: -242.278 Base-Backbone interact. energy: -2.127 local terms energy: -252.277079 where: bonds (distance) C4'-P energy: -38.402 bonds (distance) P-C4' energy: -49.800 flat angles C4'-P-C4' energy: -55.034 flat angles P-C4'-P energy: -39.858 tors. eta vs tors. theta energy: -69.184 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -860.920963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.920963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.180495 (E_RNA) where: Base-Base interactions energy: -608.969 where: short stacking energy: -260.160 Base-Backbone interact. energy: -1.867 local terms energy: -250.344990 where: bonds (distance) C4'-P energy: -47.447 bonds (distance) P-C4' energy: -50.746 flat angles C4'-P-C4' energy: -50.650 flat angles P-C4'-P energy: -30.229 tors. eta vs tors. theta energy: -71.272 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -841.016271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.016271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.363626 (E_RNA) where: Base-Base interactions energy: -612.406 where: short stacking energy: -254.272 Base-Backbone interact. energy: 1.729 local terms energy: -232.686685 where: bonds (distance) C4'-P energy: -47.655 bonds (distance) P-C4' energy: -44.262 flat angles C4'-P-C4' energy: -52.938 flat angles P-C4'-P energy: -31.962 tors. eta vs tors. theta energy: -55.870 Dist. restrs. and SS energy: 2.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -831.052583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.052583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.644454 (E_RNA) where: Base-Base interactions energy: -586.848 where: short stacking energy: -251.081 Base-Backbone interact. energy: 0.449 local terms energy: -245.245080 where: bonds (distance) C4'-P energy: -44.641 bonds (distance) P-C4' energy: -46.627 flat angles C4'-P-C4' energy: -49.816 flat angles P-C4'-P energy: -38.487 tors. eta vs tors. theta energy: -65.674 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -774.344784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.344784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.536525 (E_RNA) where: Base-Base interactions energy: -547.888 where: short stacking energy: -232.630 Base-Backbone interact. energy: -0.284 local terms energy: -226.364521 where: bonds (distance) C4'-P energy: -34.550 bonds (distance) P-C4' energy: -42.907 flat angles C4'-P-C4' energy: -52.786 flat angles P-C4'-P energy: -33.120 tors. eta vs tors. theta energy: -63.002 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -693.646022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.646022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.644025 (E_RNA) where: Base-Base interactions energy: -497.078 where: short stacking energy: -198.221 Base-Backbone interact. energy: 2.683 local terms energy: -200.248564 where: bonds (distance) C4'-P energy: -40.412 bonds (distance) P-C4' energy: -42.430 flat angles C4'-P-C4' energy: -41.872 flat angles P-C4'-P energy: -38.637 tors. eta vs tors. theta energy: -36.898 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -714.388291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.388291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.829263 (E_RNA) where: Base-Base interactions energy: -516.691 where: short stacking energy: -217.966 Base-Backbone interact. energy: -0.121 local terms energy: -198.017036 where: bonds (distance) C4'-P energy: -41.439 bonds (distance) P-C4' energy: -38.673 flat angles C4'-P-C4' energy: -43.540 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -52.705 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -719.488168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.488168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.688770 (E_RNA) where: Base-Base interactions energy: -495.901 where: short stacking energy: -204.845 Base-Backbone interact. energy: -1.929 local terms energy: -222.859570 where: bonds (distance) C4'-P energy: -45.250 bonds (distance) P-C4' energy: -47.544 flat angles C4'-P-C4' energy: -46.571 flat angles P-C4'-P energy: -34.217 tors. eta vs tors. theta energy: -49.277 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -656.066518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.066518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.758878 (E_RNA) where: Base-Base interactions energy: -466.457 where: short stacking energy: -182.804 Base-Backbone interact. energy: -1.379 local terms energy: -188.921998 where: bonds (distance) C4'-P energy: -36.199 bonds (distance) P-C4' energy: -36.764 flat angles C4'-P-C4' energy: -42.049 flat angles P-C4'-P energy: -34.154 tors. eta vs tors. theta energy: -39.756 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -911.629632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.629632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.255015 (E_RNA) where: Base-Base interactions energy: -653.277 where: short stacking energy: -248.026 Base-Backbone interact. energy: -1.569 local terms energy: -257.408204 where: bonds (distance) C4'-P energy: -46.862 bonds (distance) P-C4' energy: -52.438 flat angles C4'-P-C4' energy: -55.809 flat angles P-C4'-P energy: -36.317 tors. eta vs tors. theta energy: -65.982 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -878.426014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.426014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.896185 (E_RNA) where: Base-Base interactions energy: -617.694 where: short stacking energy: -253.882 Base-Backbone interact. energy: -0.639 local terms energy: -260.563010 where: bonds (distance) C4'-P energy: -53.364 bonds (distance) P-C4' energy: -44.462 flat angles C4'-P-C4' energy: -55.178 flat angles P-C4'-P energy: -36.958 tors. eta vs tors. theta energy: -70.601 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -874.954456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.954456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.361017 (E_RNA) where: Base-Base interactions energy: -644.595 where: short stacking energy: -249.878 Base-Backbone interact. energy: -0.915 local terms energy: -229.851239 where: bonds (distance) C4'-P energy: -37.562 bonds (distance) P-C4' energy: -48.643 flat angles C4'-P-C4' energy: -44.784 flat angles P-C4'-P energy: -39.823 tors. eta vs tors. theta energy: -59.039 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -842.509216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.509216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.172225 (E_RNA) where: Base-Base interactions energy: -596.110 where: short stacking energy: -238.611 Base-Backbone interact. energy: -1.207 local terms energy: -246.855254 where: bonds (distance) C4'-P energy: -42.740 bonds (distance) P-C4' energy: -50.378 flat angles C4'-P-C4' energy: -54.412 flat angles P-C4'-P energy: -37.611 tors. eta vs tors. theta energy: -61.715 Dist. restrs. and SS energy: 1.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -849.192218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.192218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.552497 (E_RNA) where: Base-Base interactions energy: -608.890 where: short stacking energy: -261.127 Base-Backbone interact. energy: -1.492 local terms energy: -239.170557 where: bonds (distance) C4'-P energy: -39.744 bonds (distance) P-C4' energy: -43.250 flat angles C4'-P-C4' energy: -54.639 flat angles P-C4'-P energy: -33.848 tors. eta vs tors. theta energy: -67.690 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -786.899537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.899537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.598250 (E_RNA) where: Base-Base interactions energy: -548.908 where: short stacking energy: -236.074 Base-Backbone interact. energy: -0.441 local terms energy: -239.249289 where: bonds (distance) C4'-P energy: -40.988 bonds (distance) P-C4' energy: -46.809 flat angles C4'-P-C4' energy: -49.963 flat angles P-C4'-P energy: -33.052 tors. eta vs tors. theta energy: -68.436 Dist. restrs. and SS energy: 1.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -739.876862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.876862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.042415 (E_RNA) where: Base-Base interactions energy: -528.290 where: short stacking energy: -204.850 Base-Backbone interact. energy: -0.592 local terms energy: -211.160054 where: bonds (distance) C4'-P energy: -43.619 bonds (distance) P-C4' energy: -46.224 flat angles C4'-P-C4' energy: -46.479 flat angles P-C4'-P energy: -25.753 tors. eta vs tors. theta energy: -49.086 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -725.995329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.995329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.105660 (E_RNA) where: Base-Base interactions energy: -511.545 where: short stacking energy: -211.612 Base-Backbone interact. energy: -1.397 local terms energy: -214.163179 where: bonds (distance) C4'-P energy: -39.461 bonds (distance) P-C4' energy: -47.295 flat angles C4'-P-C4' energy: -44.954 flat angles P-C4'-P energy: -36.936 tors. eta vs tors. theta energy: -45.518 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -697.620587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.620587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.324455 (E_RNA) where: Base-Base interactions energy: -491.239 where: short stacking energy: -190.995 Base-Backbone interact. energy: -1.634 local terms energy: -205.451517 where: bonds (distance) C4'-P energy: -43.684 bonds (distance) P-C4' energy: -46.828 flat angles C4'-P-C4' energy: -44.209 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -45.810 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -677.811008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.811008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.367755 (E_RNA) where: Base-Base interactions energy: -505.890 where: short stacking energy: -189.641 Base-Backbone interact. energy: 1.435 local terms energy: -173.912379 where: bonds (distance) C4'-P energy: -41.182 bonds (distance) P-C4' energy: -29.140 flat angles C4'-P-C4' energy: -40.023 flat angles P-C4'-P energy: -27.729 tors. eta vs tors. theta energy: -35.839 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -917.279919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.279919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.594339 (E_RNA) where: Base-Base interactions energy: -653.969 where: short stacking energy: -252.878 Base-Backbone interact. energy: -0.734 local terms energy: -262.891546 where: bonds (distance) C4'-P energy: -46.461 bonds (distance) P-C4' energy: -44.594 flat angles C4'-P-C4' energy: -58.047 flat angles P-C4'-P energy: -43.383 tors. eta vs tors. theta energy: -70.407 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -864.255977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.255977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.467141 (E_RNA) where: Base-Base interactions energy: -609.459 where: short stacking energy: -237.842 Base-Backbone interact. energy: 0.012 local terms energy: -256.020671 where: bonds (distance) C4'-P energy: -46.693 bonds (distance) P-C4' energy: -49.153 flat angles C4'-P-C4' energy: -58.110 flat angles P-C4'-P energy: -34.366 tors. eta vs tors. theta energy: -67.699 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -896.041463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.041463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.350130 (E_RNA) where: Base-Base interactions energy: -640.812 where: short stacking energy: -255.828 Base-Backbone interact. energy: -0.833 local terms energy: -254.704714 where: bonds (distance) C4'-P energy: -56.283 bonds (distance) P-C4' energy: -47.666 flat angles C4'-P-C4' energy: -52.470 flat angles P-C4'-P energy: -35.531 tors. eta vs tors. theta energy: -62.755 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -803.889413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.889413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.307911 (E_RNA) where: Base-Base interactions energy: -559.989 where: short stacking energy: -232.278 Base-Backbone interact. energy: -1.228 local terms energy: -243.091211 where: bonds (distance) C4'-P energy: -49.986 bonds (distance) P-C4' energy: -50.497 flat angles C4'-P-C4' energy: -55.486 flat angles P-C4'-P energy: -31.807 tors. eta vs tors. theta energy: -55.315 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -811.097339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.097339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.849826 (E_RNA) where: Base-Base interactions energy: -580.888 where: short stacking energy: -250.739 Base-Backbone interact. energy: -0.578 local terms energy: -230.383953 where: bonds (distance) C4'-P energy: -36.870 bonds (distance) P-C4' energy: -42.099 flat angles C4'-P-C4' energy: -51.492 flat angles P-C4'-P energy: -32.174 tors. eta vs tors. theta energy: -67.748 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -750.459855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.459855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.301838 (E_RNA) where: Base-Base interactions energy: -542.313 where: short stacking energy: -209.599 Base-Backbone interact. energy: -0.443 local terms energy: -208.545815 where: bonds (distance) C4'-P energy: -34.373 bonds (distance) P-C4' energy: -42.144 flat angles C4'-P-C4' energy: -48.756 flat angles P-C4'-P energy: -29.904 tors. eta vs tors. theta energy: -53.369 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -752.837803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.837803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.546091 (E_RNA) where: Base-Base interactions energy: -553.044 where: short stacking energy: -224.250 Base-Backbone interact. energy: -1.213 local terms energy: -201.289007 where: bonds (distance) C4'-P energy: -40.168 bonds (distance) P-C4' energy: -37.156 flat angles C4'-P-C4' energy: -45.032 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -58.256 Dist. restrs. and SS energy: 2.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -725.288236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.288236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.117380 (E_RNA) where: Base-Base interactions energy: -510.091 where: short stacking energy: -203.478 Base-Backbone interact. energy: -1.991 local terms energy: -214.035601 where: bonds (distance) C4'-P energy: -44.304 bonds (distance) P-C4' energy: -39.573 flat angles C4'-P-C4' energy: -50.440 flat angles P-C4'-P energy: -31.155 tors. eta vs tors. theta energy: -48.563 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -696.172182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.172182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.797345 (E_RNA) where: Base-Base interactions energy: -491.461 where: short stacking energy: -201.771 Base-Backbone interact. energy: -1.319 local terms energy: -204.017345 where: bonds (distance) C4'-P energy: -39.411 bonds (distance) P-C4' energy: -43.042 flat angles C4'-P-C4' energy: -49.917 flat angles P-C4'-P energy: -33.736 tors. eta vs tors. theta energy: -37.912 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -683.227881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.227881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.774534 (E_RNA) where: Base-Base interactions energy: -500.361 where: short stacking energy: -190.003 Base-Backbone interact. energy: -0.958 local terms energy: -182.455627 where: bonds (distance) C4'-P energy: -38.045 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -48.436 flat angles P-C4'-P energy: -29.514 tors. eta vs tors. theta energy: -46.779 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -903.377892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.377892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.646910 (E_RNA) where: Base-Base interactions energy: -645.573 where: short stacking energy: -256.304 Base-Backbone interact. energy: -0.976 local terms energy: -257.097148 where: bonds (distance) C4'-P energy: -50.769 bonds (distance) P-C4' energy: -43.559 flat angles C4'-P-C4' energy: -57.325 flat angles P-C4'-P energy: -38.506 tors. eta vs tors. theta energy: -66.938 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -874.461064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.461064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.752929 (E_RNA) where: Base-Base interactions energy: -625.198 where: short stacking energy: -250.460 Base-Backbone interact. energy: -1.864 local terms energy: -247.690630 where: bonds (distance) C4'-P energy: -48.527 bonds (distance) P-C4' energy: -42.608 flat angles C4'-P-C4' energy: -59.643 flat angles P-C4'-P energy: -39.655 tors. eta vs tors. theta energy: -57.257 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -850.391208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.391208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.917932 (E_RNA) where: Base-Base interactions energy: -602.405 where: short stacking energy: -257.344 Base-Backbone interact. energy: 0.473 local terms energy: -248.985646 where: bonds (distance) C4'-P energy: -37.685 bonds (distance) P-C4' energy: -49.810 flat angles C4'-P-C4' energy: -54.382 flat angles P-C4'-P energy: -35.529 tors. eta vs tors. theta energy: -71.579 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -833.102037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.102037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.381936 (E_RNA) where: Base-Base interactions energy: -605.443 where: short stacking energy: -257.007 Base-Backbone interact. energy: -1.462 local terms energy: -227.477376 where: bonds (distance) C4'-P energy: -54.945 bonds (distance) P-C4' energy: -30.031 flat angles C4'-P-C4' energy: -51.487 flat angles P-C4'-P energy: -28.138 tors. eta vs tors. theta energy: -62.877 Dist. restrs. and SS energy: 1.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -805.162502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.162502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.589865 (E_RNA) where: Base-Base interactions energy: -569.016 where: short stacking energy: -238.449 Base-Backbone interact. energy: -1.351 local terms energy: -236.223001 where: bonds (distance) C4'-P energy: -26.911 bonds (distance) P-C4' energy: -51.199 flat angles C4'-P-C4' energy: -56.366 flat angles P-C4'-P energy: -35.148 tors. eta vs tors. theta energy: -66.599 Dist. restrs. and SS energy: 1.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -787.663521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.663521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.248180 (E_RNA) where: Base-Base interactions energy: -565.972 where: short stacking energy: -218.688 Base-Backbone interact. energy: -0.645 local terms energy: -221.631422 where: bonds (distance) C4'-P energy: -34.287 bonds (distance) P-C4' energy: -45.183 flat angles C4'-P-C4' energy: -48.071 flat angles P-C4'-P energy: -39.379 tors. eta vs tors. theta energy: -54.711 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -725.382634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.382634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.034206 (E_RNA) where: Base-Base interactions energy: -521.172 where: short stacking energy: -216.792 Base-Backbone interact. energy: -0.013 local terms energy: -204.848921 where: bonds (distance) C4'-P energy: -37.680 bonds (distance) P-C4' energy: -45.901 flat angles C4'-P-C4' energy: -42.691 flat angles P-C4'-P energy: -29.343 tors. eta vs tors. theta energy: -49.234 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -725.946758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.946758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.279340 (E_RNA) where: Base-Base interactions energy: -525.971 where: short stacking energy: -216.771 Base-Backbone interact. energy: -0.497 local terms energy: -200.811448 where: bonds (distance) C4'-P energy: -33.104 bonds (distance) P-C4' energy: -38.968 flat angles C4'-P-C4' energy: -47.170 flat angles P-C4'-P energy: -30.655 tors. eta vs tors. theta energy: -50.915 Dist. restrs. and SS energy: 1.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -694.273424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.273424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.505502 (E_RNA) where: Base-Base interactions energy: -493.505 where: short stacking energy: -213.523 Base-Backbone interact. energy: 0.847 local terms energy: -204.848135 where: bonds (distance) C4'-P energy: -38.543 bonds (distance) P-C4' energy: -41.248 flat angles C4'-P-C4' energy: -53.294 flat angles P-C4'-P energy: -26.126 tors. eta vs tors. theta energy: -45.636 Dist. restrs. and SS energy: 3.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -683.100790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.100790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.898231 (E_RNA) where: Base-Base interactions energy: -488.133 where: short stacking energy: -183.198 Base-Backbone interact. energy: -1.871 local terms energy: -193.894496 where: bonds (distance) C4'-P energy: -38.538 bonds (distance) P-C4' energy: -41.898 flat angles C4'-P-C4' energy: -46.434 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -43.395 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -919.873681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.873681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.049115 (E_RNA) where: Base-Base interactions energy: -644.115 where: short stacking energy: -262.960 Base-Backbone interact. energy: -2.366 local terms energy: -273.568755 where: bonds (distance) C4'-P energy: -46.358 bonds (distance) P-C4' energy: -54.362 flat angles C4'-P-C4' energy: -58.864 flat angles P-C4'-P energy: -43.963 tors. eta vs tors. theta energy: -70.021 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -882.794802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.794802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.843623 (E_RNA) where: Base-Base interactions energy: -634.850 where: short stacking energy: -249.801 Base-Backbone interact. energy: 0.336 local terms energy: -249.329952 where: bonds (distance) C4'-P energy: -45.277 bonds (distance) P-C4' energy: -43.479 flat angles C4'-P-C4' energy: -54.733 flat angles P-C4'-P energy: -35.926 tors. eta vs tors. theta energy: -69.916 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -875.339199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.339199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.712362 (E_RNA) where: Base-Base interactions energy: -618.131 where: short stacking energy: -267.369 Base-Backbone interact. energy: 0.368 local terms energy: -258.948957 where: bonds (distance) C4'-P energy: -52.798 bonds (distance) P-C4' energy: -45.012 flat angles C4'-P-C4' energy: -62.028 flat angles P-C4'-P energy: -26.629 tors. eta vs tors. theta energy: -72.483 Dist. restrs. and SS energy: 1.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -839.917488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.917488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.826220 (E_RNA) where: Base-Base interactions energy: -609.572 where: short stacking energy: -245.966 Base-Backbone interact. energy: -1.117 local terms energy: -232.137186 where: bonds (distance) C4'-P energy: -45.219 bonds (distance) P-C4' energy: -46.497 flat angles C4'-P-C4' energy: -47.030 flat angles P-C4'-P energy: -33.831 tors. eta vs tors. theta energy: -59.560 Dist. restrs. and SS energy: 2.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -795.218464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.218464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.447851 (E_RNA) where: Base-Base interactions energy: -574.266 where: short stacking energy: -227.449 Base-Backbone interact. energy: -1.522 local terms energy: -219.660461 where: bonds (distance) C4'-P energy: -46.597 bonds (distance) P-C4' energy: -43.241 flat angles C4'-P-C4' energy: -40.114 flat angles P-C4'-P energy: -34.436 tors. eta vs tors. theta energy: -55.272 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -781.745695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.745695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.407545 (E_RNA) where: Base-Base interactions energy: -559.048 where: short stacking energy: -230.043 Base-Backbone interact. energy: 0.254 local terms energy: -223.613625 where: bonds (distance) C4'-P energy: -38.218 bonds (distance) P-C4' energy: -43.807 flat angles C4'-P-C4' energy: -54.808 flat angles P-C4'-P energy: -32.036 tors. eta vs tors. theta energy: -54.744 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -736.804223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.804223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.428377 (E_RNA) where: Base-Base interactions energy: -527.843 where: short stacking energy: -221.618 Base-Backbone interact. energy: 0.578 local terms energy: -210.163213 where: bonds (distance) C4'-P energy: -40.979 bonds (distance) P-C4' energy: -34.041 flat angles C4'-P-C4' energy: -54.566 flat angles P-C4'-P energy: -25.817 tors. eta vs tors. theta energy: -54.760 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -707.589065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.589065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.326130 (E_RNA) where: Base-Base interactions energy: -512.174 where: short stacking energy: -215.349 Base-Backbone interact. energy: -0.489 local terms energy: -195.662599 where: bonds (distance) C4'-P energy: -33.480 bonds (distance) P-C4' energy: -34.968 flat angles C4'-P-C4' energy: -50.443 flat angles P-C4'-P energy: -25.660 tors. eta vs tors. theta energy: -51.113 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -670.660392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.660392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.281416 (E_RNA) where: Base-Base interactions energy: -460.903 where: short stacking energy: -190.221 Base-Backbone interact. energy: -0.457 local terms energy: -209.921007 where: bonds (distance) C4'-P energy: -39.889 bonds (distance) P-C4' energy: -38.127 flat angles C4'-P-C4' energy: -45.811 flat angles P-C4'-P energy: -32.902 tors. eta vs tors. theta energy: -53.192 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -667.686256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.686256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.418479 (E_RNA) where: Base-Base interactions energy: -484.959 where: short stacking energy: -193.090 Base-Backbone interact. energy: -1.228 local terms energy: -183.231197 where: bonds (distance) C4'-P energy: -33.551 bonds (distance) P-C4' energy: -33.455 flat angles C4'-P-C4' energy: -48.047 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -46.092 Dist. restrs. and SS energy: 1.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -909.654006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.654006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.798690 (E_RNA) where: Base-Base interactions energy: -651.220 where: short stacking energy: -262.223 Base-Backbone interact. energy: -0.212 local terms energy: -258.367654 where: bonds (distance) C4'-P energy: -47.724 bonds (distance) P-C4' energy: -49.691 flat angles C4'-P-C4' energy: -54.443 flat angles P-C4'-P energy: -40.946 tors. eta vs tors. theta energy: -65.564 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -897.822874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.822874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.769515 (E_RNA) where: Base-Base interactions energy: -642.714 where: short stacking energy: -249.937 Base-Backbone interact. energy: -1.585 local terms energy: -254.470218 where: bonds (distance) C4'-P energy: -43.093 bonds (distance) P-C4' energy: -46.130 flat angles C4'-P-C4' energy: -58.260 flat angles P-C4'-P energy: -36.629 tors. eta vs tors. theta energy: -70.358 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -838.730143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.730143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.193863 (E_RNA) where: Base-Base interactions energy: -603.740 where: short stacking energy: -248.633 Base-Backbone interact. energy: 0.184 local terms energy: -235.637979 where: bonds (distance) C4'-P energy: -40.425 bonds (distance) P-C4' energy: -46.904 flat angles C4'-P-C4' energy: -51.292 flat angles P-C4'-P energy: -29.629 tors. eta vs tors. theta energy: -67.388 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -837.793601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.793601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.849008 (E_RNA) where: Base-Base interactions energy: -594.461 where: short stacking energy: -245.431 Base-Backbone interact. energy: -2.847 local terms energy: -241.541033 where: bonds (distance) C4'-P energy: -34.595 bonds (distance) P-C4' energy: -47.878 flat angles C4'-P-C4' energy: -57.225 flat angles P-C4'-P energy: -33.573 tors. eta vs tors. theta energy: -68.270 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -797.592123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.592123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.773455 (E_RNA) where: Base-Base interactions energy: -580.974 where: short stacking energy: -243.418 Base-Backbone interact. energy: -0.393 local terms energy: -217.406638 where: bonds (distance) C4'-P energy: -37.763 bonds (distance) P-C4' energy: -39.642 flat angles C4'-P-C4' energy: -49.687 flat angles P-C4'-P energy: -31.682 tors. eta vs tors. theta energy: -58.633 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -778.983870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.983870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.951938 (E_RNA) where: Base-Base interactions energy: -543.322 where: short stacking energy: -232.351 Base-Backbone interact. energy: 0.638 local terms energy: -237.267826 where: bonds (distance) C4'-P energy: -42.349 bonds (distance) P-C4' energy: -46.846 flat angles C4'-P-C4' energy: -53.692 flat angles P-C4'-P energy: -31.627 tors. eta vs tors. theta energy: -62.754 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -758.292557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.292557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.697908 (E_RNA) where: Base-Base interactions energy: -546.468 where: short stacking energy: -222.857 Base-Backbone interact. energy: -0.779 local terms energy: -212.451602 where: bonds (distance) C4'-P energy: -43.834 bonds (distance) P-C4' energy: -35.403 flat angles C4'-P-C4' energy: -45.596 flat angles P-C4'-P energy: -26.961 tors. eta vs tors. theta energy: -60.658 Dist. restrs. and SS energy: 1.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -719.203477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.203477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.308964 (E_RNA) where: Base-Base interactions energy: -517.335 where: short stacking energy: -197.626 Base-Backbone interact. energy: 1.289 local terms energy: -204.262240 where: bonds (distance) C4'-P energy: -37.283 bonds (distance) P-C4' energy: -37.042 flat angles C4'-P-C4' energy: -52.691 flat angles P-C4'-P energy: -30.215 tors. eta vs tors. theta energy: -47.031 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -728.652290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.652290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.141903 (E_RNA) where: Base-Base interactions energy: -509.704 where: short stacking energy: -202.742 Base-Backbone interact. energy: -1.033 local terms energy: -218.405059 where: bonds (distance) C4'-P energy: -37.473 bonds (distance) P-C4' energy: -42.810 flat angles C4'-P-C4' energy: -51.376 flat angles P-C4'-P energy: -32.021 tors. eta vs tors. theta energy: -54.724 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -705.824101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.824101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.485136 (E_RNA) where: Base-Base interactions energy: -508.740 where: short stacking energy: -199.944 Base-Backbone interact. energy: 0.820 local terms energy: -199.565174 where: bonds (distance) C4'-P energy: -39.467 bonds (distance) P-C4' energy: -24.178 flat angles C4'-P-C4' energy: -49.216 flat angles P-C4'-P energy: -37.000 tors. eta vs tors. theta energy: -49.704 Dist. restrs. and SS energy: 1.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -921.633891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.633891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.488934 (E_RNA) where: Base-Base interactions energy: -661.329 where: short stacking energy: -249.141 Base-Backbone interact. energy: -1.394 local terms energy: -259.766466 where: bonds (distance) C4'-P energy: -42.402 bonds (distance) P-C4' energy: -46.597 flat angles C4'-P-C4' energy: -60.629 flat angles P-C4'-P energy: -39.539 tors. eta vs tors. theta energy: -70.600 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -890.226589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.226589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.695170 (E_RNA) where: Base-Base interactions energy: -615.054 where: short stacking energy: -260.453 Base-Backbone interact. energy: -1.786 local terms energy: -273.855395 where: bonds (distance) C4'-P energy: -46.453 bonds (distance) P-C4' energy: -54.439 flat angles C4'-P-C4' energy: -59.519 flat angles P-C4'-P energy: -40.280 tors. eta vs tors. theta energy: -73.165 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -835.755599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.755599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.387711 (E_RNA) where: Base-Base interactions energy: -581.610 where: short stacking energy: -244.689 Base-Backbone interact. energy: -1.008 local terms energy: -254.769425 where: bonds (distance) C4'-P energy: -49.981 bonds (distance) P-C4' energy: -41.201 flat angles C4'-P-C4' energy: -59.221 flat angles P-C4'-P energy: -39.883 tors. eta vs tors. theta energy: -64.485 Dist. restrs. and SS energy: 1.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -821.365226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.365226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.352093 (E_RNA) where: Base-Base interactions energy: -575.126 where: short stacking energy: -234.822 Base-Backbone interact. energy: -1.415 local terms energy: -245.811736 where: bonds (distance) C4'-P energy: -46.821 bonds (distance) P-C4' energy: -51.426 flat angles C4'-P-C4' energy: -51.310 flat angles P-C4'-P energy: -36.812 tors. eta vs tors. theta energy: -59.443 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -777.007786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.007786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.586104 (E_RNA) where: Base-Base interactions energy: -537.724 where: short stacking energy: -225.425 Base-Backbone interact. energy: -0.206 local terms energy: -239.655725 where: bonds (distance) C4'-P energy: -46.385 bonds (distance) P-C4' energy: -46.756 flat angles C4'-P-C4' energy: -52.039 flat angles P-C4'-P energy: -40.965 tors. eta vs tors. theta energy: -53.511 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -786.720713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.720713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.552640 (E_RNA) where: Base-Base interactions energy: -584.246 where: short stacking energy: -222.736 Base-Backbone interact. energy: -1.418 local terms energy: -201.888707 where: bonds (distance) C4'-P energy: -30.990 bonds (distance) P-C4' energy: -41.614 flat angles C4'-P-C4' energy: -50.748 flat angles P-C4'-P energy: -30.252 tors. eta vs tors. theta energy: -48.284 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -747.956074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.956074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.570815 (E_RNA) where: Base-Base interactions energy: -541.666 where: short stacking energy: -234.787 Base-Backbone interact. energy: -0.509 local terms energy: -206.396399 where: bonds (distance) C4'-P energy: -35.600 bonds (distance) P-C4' energy: -46.030 flat angles C4'-P-C4' energy: -47.281 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -56.117 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -721.320767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.320767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.795393 (E_RNA) where: Base-Base interactions energy: -518.842 where: short stacking energy: -210.905 Base-Backbone interact. energy: 4.677 local terms energy: -207.630190 where: bonds (distance) C4'-P energy: -43.057 bonds (distance) P-C4' energy: -31.243 flat angles C4'-P-C4' energy: -50.856 flat angles P-C4'-P energy: -28.978 tors. eta vs tors. theta energy: -53.496 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -688.252516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.252516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.045555 (E_RNA) where: Base-Base interactions energy: -491.924 where: short stacking energy: -197.116 Base-Backbone interact. energy: -0.682 local terms energy: -196.439721 where: bonds (distance) C4'-P energy: -41.205 bonds (distance) P-C4' energy: -33.532 flat angles C4'-P-C4' energy: -45.311 flat angles P-C4'-P energy: -29.757 tors. eta vs tors. theta energy: -46.635 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -650.571267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.571267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.155847 (E_RNA) where: Base-Base interactions energy: -455.867 where: short stacking energy: -190.347 Base-Backbone interact. energy: -0.893 local terms energy: -195.395988 where: bonds (distance) C4'-P energy: -30.197 bonds (distance) P-C4' energy: -45.802 flat angles C4'-P-C4' energy: -48.332 flat angles P-C4'-P energy: -29.282 tors. eta vs tors. theta energy: -41.783 Dist. restrs. and SS energy: 1.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -919.395546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.395546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.879484 (E_RNA) where: Base-Base interactions energy: -651.444 where: short stacking energy: -251.486 Base-Backbone interact. energy: -1.312 local terms energy: -267.124076 where: bonds (distance) C4'-P energy: -51.462 bonds (distance) P-C4' energy: -51.241 flat angles C4'-P-C4' energy: -50.097 flat angles P-C4'-P energy: -43.925 tors. eta vs tors. theta energy: -70.400 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -909.992247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.992247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.853651 (E_RNA) where: Base-Base interactions energy: -645.320 where: short stacking energy: -266.591 Base-Backbone interact. energy: -1.564 local terms energy: -263.969900 where: bonds (distance) C4'-P energy: -48.762 bonds (distance) P-C4' energy: -52.539 flat angles C4'-P-C4' energy: -59.796 flat angles P-C4'-P energy: -34.739 tors. eta vs tors. theta energy: -68.135 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -835.760102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.760102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.055441 (E_RNA) where: Base-Base interactions energy: -613.700 where: short stacking energy: -241.570 Base-Backbone interact. energy: -1.047 local terms energy: -221.308363 where: bonds (distance) C4'-P energy: -48.121 bonds (distance) P-C4' energy: -36.657 flat angles C4'-P-C4' energy: -50.951 flat angles P-C4'-P energy: -27.303 tors. eta vs tors. theta energy: -58.277 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -843.002420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.002420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.027006 (E_RNA) where: Base-Base interactions energy: -594.701 where: short stacking energy: -242.744 Base-Backbone interact. energy: 0.867 local terms energy: -250.193010 where: bonds (distance) C4'-P energy: -48.064 bonds (distance) P-C4' energy: -50.755 flat angles C4'-P-C4' energy: -46.705 flat angles P-C4'-P energy: -33.778 tors. eta vs tors. theta energy: -70.891 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -776.886045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.886045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.245802 (E_RNA) where: Base-Base interactions energy: -554.568 where: short stacking energy: -218.177 Base-Backbone interact. energy: 0.445 local terms energy: -223.123100 where: bonds (distance) C4'-P energy: -39.063 bonds (distance) P-C4' energy: -53.258 flat angles C4'-P-C4' energy: -45.504 flat angles P-C4'-P energy: -33.436 tors. eta vs tors. theta energy: -51.862 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -755.956101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.956101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.784678 (E_RNA) where: Base-Base interactions energy: -548.902 where: short stacking energy: -222.089 Base-Backbone interact. energy: -0.249 local terms energy: -207.632969 where: bonds (distance) C4'-P energy: -27.672 bonds (distance) P-C4' energy: -50.064 flat angles C4'-P-C4' energy: -50.157 flat angles P-C4'-P energy: -35.706 tors. eta vs tors. theta energy: -44.034 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -727.603533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.603533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.592823 (E_RNA) where: Base-Base interactions energy: -513.051 where: short stacking energy: -200.524 Base-Backbone interact. energy: -1.337 local terms energy: -214.204544 where: bonds (distance) C4'-P energy: -37.667 bonds (distance) P-C4' energy: -46.509 flat angles C4'-P-C4' energy: -49.953 flat angles P-C4'-P energy: -31.621 tors. eta vs tors. theta energy: -48.454 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -729.297807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.297807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.851989 (E_RNA) where: Base-Base interactions energy: -522.857 where: short stacking energy: -210.320 Base-Backbone interact. energy: 1.512 local terms energy: -209.507266 where: bonds (distance) C4'-P energy: -41.499 bonds (distance) P-C4' energy: -45.126 flat angles C4'-P-C4' energy: -46.943 flat angles P-C4'-P energy: -25.073 tors. eta vs tors. theta energy: -50.865 Dist. restrs. and SS energy: 1.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -694.033948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.033948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.386455 (E_RNA) where: Base-Base interactions energy: -480.858 where: short stacking energy: -201.447 Base-Backbone interact. energy: -1.103 local terms energy: -212.425683 where: bonds (distance) C4'-P energy: -44.953 bonds (distance) P-C4' energy: -48.574 flat angles C4'-P-C4' energy: -45.158 flat angles P-C4'-P energy: -24.850 tors. eta vs tors. theta energy: -48.890 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -657.538523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.538523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.011285 (E_RNA) where: Base-Base interactions energy: -469.763 where: short stacking energy: -171.460 Base-Backbone interact. energy: -0.867 local terms energy: -188.381002 where: bonds (distance) C4'-P energy: -39.979 bonds (distance) P-C4' energy: -42.003 flat angles C4'-P-C4' energy: -45.025 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -36.951 Dist. restrs. and SS energy: 1.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -922.548550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.548550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.958888 (E_RNA) where: Base-Base interactions energy: -659.454 where: short stacking energy: -267.582 Base-Backbone interact. energy: 0.588 local terms energy: -265.093443 where: bonds (distance) C4'-P energy: -50.526 bonds (distance) P-C4' energy: -46.954 flat angles C4'-P-C4' energy: -55.664 flat angles P-C4'-P energy: -38.806 tors. eta vs tors. theta energy: -73.143 Dist. restrs. and SS energy: 1.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -904.716928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.716928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.850042 (E_RNA) where: Base-Base interactions energy: -645.400 where: short stacking energy: -266.131 Base-Backbone interact. energy: -0.794 local terms energy: -258.656350 where: bonds (distance) C4'-P energy: -49.741 bonds (distance) P-C4' energy: -49.410 flat angles C4'-P-C4' energy: -54.395 flat angles P-C4'-P energy: -37.379 tors. eta vs tors. theta energy: -67.731 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -852.172676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.172676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.305745 (E_RNA) where: Base-Base interactions energy: -600.927 where: short stacking energy: -255.548 Base-Backbone interact. energy: -1.344 local terms energy: -252.034737 where: bonds (distance) C4'-P energy: -52.720 bonds (distance) P-C4' energy: -43.099 flat angles C4'-P-C4' energy: -53.066 flat angles P-C4'-P energy: -32.578 tors. eta vs tors. theta energy: -70.572 Dist. restrs. and SS energy: 2.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -822.225072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.225072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.081692 (E_RNA) where: Base-Base interactions energy: -588.001 where: short stacking energy: -262.591 Base-Backbone interact. energy: -1.158 local terms energy: -233.921973 where: bonds (distance) C4'-P energy: -40.746 bonds (distance) P-C4' energy: -40.500 flat angles C4'-P-C4' energy: -45.942 flat angles P-C4'-P energy: -40.578 tors. eta vs tors. theta energy: -66.155 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -798.819802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.819802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.087024 (E_RNA) where: Base-Base interactions energy: -570.299 where: short stacking energy: -245.132 Base-Backbone interact. energy: -0.850 local terms energy: -227.937710 where: bonds (distance) C4'-P energy: -41.352 bonds (distance) P-C4' energy: -46.516 flat angles C4'-P-C4' energy: -45.240 flat angles P-C4'-P energy: -33.972 tors. eta vs tors. theta energy: -60.858 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -758.787731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.787731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.356158 (E_RNA) where: Base-Base interactions energy: -546.015 where: short stacking energy: -223.011 Base-Backbone interact. energy: -0.181 local terms energy: -213.159384 where: bonds (distance) C4'-P energy: -38.978 bonds (distance) P-C4' energy: -37.369 flat angles C4'-P-C4' energy: -45.622 flat angles P-C4'-P energy: -32.269 tors. eta vs tors. theta energy: -58.921 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -741.082036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.082036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.383503 (E_RNA) where: Base-Base interactions energy: -546.112 where: short stacking energy: -218.301 Base-Backbone interact. energy: -0.884 local terms energy: -194.387514 where: bonds (distance) C4'-P energy: -27.769 bonds (distance) P-C4' energy: -41.852 flat angles C4'-P-C4' energy: -45.828 flat angles P-C4'-P energy: -32.347 tors. eta vs tors. theta energy: -46.592 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -726.482656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.482656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.122594 (E_RNA) where: Base-Base interactions energy: -519.682 where: short stacking energy: -224.086 Base-Backbone interact. energy: -1.250 local terms energy: -206.191043 where: bonds (distance) C4'-P energy: -44.735 bonds (distance) P-C4' energy: -35.260 flat angles C4'-P-C4' energy: -40.547 flat angles P-C4'-P energy: -29.279 tors. eta vs tors. theta energy: -56.370 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -707.803563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.803563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.311281 (E_RNA) where: Base-Base interactions energy: -509.768 where: short stacking energy: -203.840 Base-Backbone interact. energy: -1.590 local terms energy: -196.953295 where: bonds (distance) C4'-P energy: -28.618 bonds (distance) P-C4' energy: -39.697 flat angles C4'-P-C4' energy: -45.620 flat angles P-C4'-P energy: -30.690 tors. eta vs tors. theta energy: -52.329 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -646.347025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.347025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.158408 (E_RNA) where: Base-Base interactions energy: -452.268 where: short stacking energy: -174.544 Base-Backbone interact. energy: 0.801 local terms energy: -195.691664 where: bonds (distance) C4'-P energy: -35.376 bonds (distance) P-C4' energy: -42.791 flat angles C4'-P-C4' energy: -44.840 flat angles P-C4'-P energy: -32.304 tors. eta vs tors. theta energy: -40.381 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -929.672068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.672068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.214732 (E_RNA) where: Base-Base interactions energy: -662.744 where: short stacking energy: -255.385 Base-Backbone interact. energy: -0.769 local terms energy: -267.701525 where: bonds (distance) C4'-P energy: -49.855 bonds (distance) P-C4' energy: -47.969 flat angles C4'-P-C4' energy: -56.262 flat angles P-C4'-P energy: -43.197 tors. eta vs tors. theta energy: -70.419 Dist. restrs. and SS energy: 1.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -896.960691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.960691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.317716 (E_RNA) where: Base-Base interactions energy: -634.439 where: short stacking energy: -269.813 Base-Backbone interact. energy: -1.513 local terms energy: -261.365990 where: bonds (distance) C4'-P energy: -41.597 bonds (distance) P-C4' energy: -55.479 flat angles C4'-P-C4' energy: -49.841 flat angles P-C4'-P energy: -39.352 tors. eta vs tors. theta energy: -75.096 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -876.244720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.244720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.178189 (E_RNA) where: Base-Base interactions energy: -627.843 where: short stacking energy: -243.165 Base-Backbone interact. energy: -0.860 local terms energy: -248.475896 where: bonds (distance) C4'-P energy: -42.984 bonds (distance) P-C4' energy: -45.276 flat angles C4'-P-C4' energy: -57.629 flat angles P-C4'-P energy: -36.040 tors. eta vs tors. theta energy: -66.546 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -835.908369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.908369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.517008 (E_RNA) where: Base-Base interactions energy: -617.195 where: short stacking energy: -254.344 Base-Backbone interact. energy: -0.070 local terms energy: -219.252103 where: bonds (distance) C4'-P energy: -39.002 bonds (distance) P-C4' energy: -37.732 flat angles C4'-P-C4' energy: -42.420 flat angles P-C4'-P energy: -32.082 tors. eta vs tors. theta energy: -68.016 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -766.191937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.191937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.436891 (E_RNA) where: Base-Base interactions energy: -555.018 where: short stacking energy: -229.796 Base-Backbone interact. energy: -2.499 local terms energy: -208.919548 where: bonds (distance) C4'-P energy: -36.272 bonds (distance) P-C4' energy: -48.394 flat angles C4'-P-C4' energy: -50.859 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -55.357 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -759.206457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.206457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.744118 (E_RNA) where: Base-Base interactions energy: -555.167 where: short stacking energy: -213.857 Base-Backbone interact. energy: -0.595 local terms energy: -203.982337 where: bonds (distance) C4'-P energy: -45.356 bonds (distance) P-C4' energy: -37.146 flat angles C4'-P-C4' energy: -52.340 flat angles P-C4'-P energy: -25.453 tors. eta vs tors. theta energy: -43.687 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -738.395737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.395737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.023491 (E_RNA) where: Base-Base interactions energy: -514.017 where: short stacking energy: -220.375 Base-Backbone interact. energy: -0.263 local terms energy: -225.744076 where: bonds (distance) C4'-P energy: -49.990 bonds (distance) P-C4' energy: -44.016 flat angles C4'-P-C4' energy: -40.771 flat angles P-C4'-P energy: -41.426 tors. eta vs tors. theta energy: -49.541 Dist. restrs. and SS energy: 1.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -728.657732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.657732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.636395 (E_RNA) where: Base-Base interactions energy: -525.674 where: short stacking energy: -220.784 Base-Backbone interact. energy: -0.451 local terms energy: -203.511482 where: bonds (distance) C4'-P energy: -41.271 bonds (distance) P-C4' energy: -39.165 flat angles C4'-P-C4' energy: -38.356 flat angles P-C4'-P energy: -30.378 tors. eta vs tors. theta energy: -54.342 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -693.761317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.761317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.659249 (E_RNA) where: Base-Base interactions energy: -504.651 where: short stacking energy: -217.989 Base-Backbone interact. energy: -0.280 local terms energy: -189.728243 where: bonds (distance) C4'-P energy: -38.793 bonds (distance) P-C4' energy: -38.999 flat angles C4'-P-C4' energy: -34.486 flat angles P-C4'-P energy: -30.310 tors. eta vs tors. theta energy: -47.140 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -634.213937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.213937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.645079 (E_RNA) where: Base-Base interactions energy: -466.104 where: short stacking energy: -187.116 Base-Backbone interact. energy: 0.054 local terms energy: -169.594613 where: bonds (distance) C4'-P energy: -33.734 bonds (distance) P-C4' energy: -33.993 flat angles C4'-P-C4' energy: -40.392 flat angles P-C4'-P energy: -27.490 tors. eta vs tors. theta energy: -33.986 Dist. restrs. and SS energy: 1.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -903.089747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.089747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.199722 (E_RNA) where: Base-Base interactions energy: -651.824 where: short stacking energy: -277.651 Base-Backbone interact. energy: -3.084 local terms energy: -248.291786 where: bonds (distance) C4'-P energy: -33.855 bonds (distance) P-C4' energy: -52.273 flat angles C4'-P-C4' energy: -55.452 flat angles P-C4'-P energy: -37.657 tors. eta vs tors. theta energy: -69.056 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -872.047407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.047407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.915429 (E_RNA) where: Base-Base interactions energy: -626.000 where: short stacking energy: -235.100 Base-Backbone interact. energy: -1.205 local terms energy: -245.710295 where: bonds (distance) C4'-P energy: -44.091 bonds (distance) P-C4' energy: -48.847 flat angles C4'-P-C4' energy: -57.221 flat angles P-C4'-P energy: -37.668 tors. eta vs tors. theta energy: -57.883 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -842.769637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.769637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.653957 (E_RNA) where: Base-Base interactions energy: -592.090 where: short stacking energy: -249.276 Base-Backbone interact. energy: -0.367 local terms energy: -251.197482 where: bonds (distance) C4'-P energy: -49.699 bonds (distance) P-C4' energy: -46.665 flat angles C4'-P-C4' energy: -53.617 flat angles P-C4'-P energy: -35.731 tors. eta vs tors. theta energy: -65.485 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -811.017601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.017601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.593839 (E_RNA) where: Base-Base interactions energy: -569.824 where: short stacking energy: -230.039 Base-Backbone interact. energy: -0.122 local terms energy: -242.647967 where: bonds (distance) C4'-P energy: -47.022 bonds (distance) P-C4' energy: -46.248 flat angles C4'-P-C4' energy: -54.228 flat angles P-C4'-P energy: -31.844 tors. eta vs tors. theta energy: -63.306 Dist. restrs. and SS energy: 1.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -798.030548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.030548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.762527 (E_RNA) where: Base-Base interactions energy: -551.036 where: short stacking energy: -226.976 Base-Backbone interact. energy: -0.280 local terms energy: -247.446144 where: bonds (distance) C4'-P energy: -46.339 bonds (distance) P-C4' energy: -52.111 flat angles C4'-P-C4' energy: -55.281 flat angles P-C4'-P energy: -35.602 tors. eta vs tors. theta energy: -58.114 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -754.057783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.057783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.876354 (E_RNA) where: Base-Base interactions energy: -532.741 where: short stacking energy: -225.358 Base-Backbone interact. energy: -0.280 local terms energy: -221.856037 where: bonds (distance) C4'-P energy: -51.400 bonds (distance) P-C4' energy: -42.556 flat angles C4'-P-C4' energy: -52.133 flat angles P-C4'-P energy: -27.227 tors. eta vs tors. theta energy: -48.539 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -731.327156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.327156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.075065 (E_RNA) where: Base-Base interactions energy: -514.709 where: short stacking energy: -211.835 Base-Backbone interact. energy: -0.021 local terms energy: -217.344533 where: bonds (distance) C4'-P energy: -47.135 bonds (distance) P-C4' energy: -43.903 flat angles C4'-P-C4' energy: -50.372 flat angles P-C4'-P energy: -29.803 tors. eta vs tors. theta energy: -46.132 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -722.242942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.242942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.099454 (E_RNA) where: Base-Base interactions energy: -497.325 where: short stacking energy: -196.437 Base-Backbone interact. energy: -1.583 local terms energy: -224.191497 where: bonds (distance) C4'-P energy: -48.208 bonds (distance) P-C4' energy: -42.805 flat angles C4'-P-C4' energy: -46.428 flat angles P-C4'-P energy: -31.858 tors. eta vs tors. theta energy: -54.893 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -673.750079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.750079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.281601 (E_RNA) where: Base-Base interactions energy: -497.748 where: short stacking energy: -184.772 Base-Backbone interact. energy: -1.083 local terms energy: -175.450319 where: bonds (distance) C4'-P energy: -31.739 bonds (distance) P-C4' energy: -39.297 flat angles C4'-P-C4' energy: -44.334 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -35.789 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -663.653907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.653907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.366912 (E_RNA) where: Base-Base interactions energy: -478.373 where: short stacking energy: -180.480 Base-Backbone interact. energy: -1.451 local terms energy: -185.543259 where: bonds (distance) C4'-P energy: -39.983 bonds (distance) P-C4' energy: -39.452 flat angles C4'-P-C4' energy: -44.856 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -38.168 Dist. restrs. and SS energy: 1.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -918.586897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.586897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.684378 (E_RNA) where: Base-Base interactions energy: -648.403 where: short stacking energy: -277.404 Base-Backbone interact. energy: -1.285 local terms energy: -268.996950 where: bonds (distance) C4'-P energy: -52.068 bonds (distance) P-C4' energy: -54.189 flat angles C4'-P-C4' energy: -54.760 flat angles P-C4'-P energy: -41.490 tors. eta vs tors. theta energy: -66.491 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -874.637715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.637715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.163729 (E_RNA) where: Base-Base interactions energy: -635.349 where: short stacking energy: -239.370 Base-Backbone interact. energy: -1.629 local terms energy: -239.185121 where: bonds (distance) C4'-P energy: -43.269 bonds (distance) P-C4' energy: -47.602 flat angles C4'-P-C4' energy: -55.344 flat angles P-C4'-P energy: -29.186 tors. eta vs tors. theta energy: -63.784 Dist. restrs. and SS energy: 1.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -848.835024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.835024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.448176 (E_RNA) where: Base-Base interactions energy: -600.382 where: short stacking energy: -246.904 Base-Backbone interact. energy: -0.969 local terms energy: -248.097068 where: bonds (distance) C4'-P energy: -44.768 bonds (distance) P-C4' energy: -46.439 flat angles C4'-P-C4' energy: -52.758 flat angles P-C4'-P energy: -37.571 tors. eta vs tors. theta energy: -66.560 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -798.273979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.273979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.451308 (E_RNA) where: Base-Base interactions energy: -563.089 where: short stacking energy: -221.340 Base-Backbone interact. energy: -1.936 local terms energy: -234.425751 where: bonds (distance) C4'-P energy: -47.711 bonds (distance) P-C4' energy: -47.693 flat angles C4'-P-C4' energy: -49.753 flat angles P-C4'-P energy: -33.808 tors. eta vs tors. theta energy: -55.461 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -801.323051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.323051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.013463 (E_RNA) where: Base-Base interactions energy: -577.203 where: short stacking energy: -244.807 Base-Backbone interact. energy: 2.759 local terms energy: -227.569682 where: bonds (distance) C4'-P energy: -39.303 bonds (distance) P-C4' energy: -39.751 flat angles C4'-P-C4' energy: -46.418 flat angles P-C4'-P energy: -35.176 tors. eta vs tors. theta energy: -66.922 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -743.285273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.285273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.892086 (E_RNA) where: Base-Base interactions energy: -527.960 where: short stacking energy: -220.885 Base-Backbone interact. energy: -0.239 local terms energy: -215.692940 where: bonds (distance) C4'-P energy: -33.779 bonds (distance) P-C4' energy: -43.827 flat angles C4'-P-C4' energy: -50.464 flat angles P-C4'-P energy: -29.895 tors. eta vs tors. theta energy: -57.727 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -735.913573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.913573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.432007 (E_RNA) where: Base-Base interactions energy: -520.609 where: short stacking energy: -218.999 Base-Backbone interact. energy: -0.457 local terms energy: -215.365969 where: bonds (distance) C4'-P energy: -36.778 bonds (distance) P-C4' energy: -45.985 flat angles C4'-P-C4' energy: -46.197 flat angles P-C4'-P energy: -35.933 tors. eta vs tors. theta energy: -50.472 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -701.511082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.511082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.725874 (E_RNA) where: Base-Base interactions energy: -512.061 where: short stacking energy: -194.277 Base-Backbone interact. energy: 3.903 local terms energy: -193.568242 where: bonds (distance) C4'-P energy: -38.778 bonds (distance) P-C4' energy: -44.579 flat angles C4'-P-C4' energy: -42.990 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -43.858 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -723.185886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.185886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.651677 (E_RNA) where: Base-Base interactions energy: -525.933 where: short stacking energy: -222.099 Base-Backbone interact. energy: -2.960 local terms energy: -194.758352 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -42.298 flat angles C4'-P-C4' energy: -49.143 flat angles P-C4'-P energy: -30.882 tors. eta vs tors. theta energy: -48.278 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -664.028179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.028179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.765768 (E_RNA) where: Base-Base interactions energy: -480.546 where: short stacking energy: -189.052 Base-Backbone interact. energy: 1.425 local terms energy: -185.644568 where: bonds (distance) C4'-P energy: -34.602 bonds (distance) P-C4' energy: -39.165 flat angles C4'-P-C4' energy: -45.780 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -42.793 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -917.382385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.382385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.706661 (E_RNA) where: Base-Base interactions energy: -659.439 where: short stacking energy: -272.553 Base-Backbone interact. energy: -2.141 local terms energy: -257.125829 where: bonds (distance) C4'-P energy: -46.449 bonds (distance) P-C4' energy: -49.514 flat angles C4'-P-C4' energy: -58.500 flat angles P-C4'-P energy: -31.989 tors. eta vs tors. theta energy: -70.674 Dist. restrs. and SS energy: 1.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -880.920831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.920831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.559797 (E_RNA) where: Base-Base interactions energy: -619.551 where: short stacking energy: -256.907 Base-Backbone interact. energy: -0.434 local terms energy: -261.574082 where: bonds (distance) C4'-P energy: -42.451 bonds (distance) P-C4' energy: -52.208 flat angles C4'-P-C4' energy: -47.555 flat angles P-C4'-P energy: -43.234 tors. eta vs tors. theta energy: -76.126 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -851.055964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.055964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.533782 (E_RNA) where: Base-Base interactions energy: -601.695 where: short stacking energy: -250.141 Base-Backbone interact. energy: -1.533 local terms energy: -248.305312 where: bonds (distance) C4'-P energy: -44.811 bonds (distance) P-C4' energy: -50.665 flat angles C4'-P-C4' energy: -51.679 flat angles P-C4'-P energy: -33.703 tors. eta vs tors. theta energy: -67.447 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -773.078949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.078949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.833287 (E_RNA) where: Base-Base interactions energy: -555.094 where: short stacking energy: -208.005 Base-Backbone interact. energy: -0.646 local terms energy: -219.093466 where: bonds (distance) C4'-P energy: -38.158 bonds (distance) P-C4' energy: -44.159 flat angles C4'-P-C4' energy: -47.170 flat angles P-C4'-P energy: -35.504 tors. eta vs tors. theta energy: -54.103 Dist. restrs. and SS energy: 1.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -777.202420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.202420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.895499 (E_RNA) where: Base-Base interactions energy: -551.741 where: short stacking energy: -214.300 Base-Backbone interact. energy: -0.754 local terms energy: -226.400518 where: bonds (distance) C4'-P energy: -42.828 bonds (distance) P-C4' energy: -51.333 flat angles C4'-P-C4' energy: -47.474 flat angles P-C4'-P energy: -30.762 tors. eta vs tors. theta energy: -54.003 Dist. restrs. and SS energy: 1.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -780.808378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.808378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.429386 (E_RNA) where: Base-Base interactions energy: -559.833 where: short stacking energy: -214.104 Base-Backbone interact. energy: -3.411 local terms energy: -218.185674 where: bonds (distance) C4'-P energy: -51.587 bonds (distance) P-C4' energy: -53.421 flat angles C4'-P-C4' energy: -42.598 flat angles P-C4'-P energy: -16.646 tors. eta vs tors. theta energy: -53.933 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -729.831234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.831234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.254285 (E_RNA) where: Base-Base interactions energy: -523.066 where: short stacking energy: -210.296 Base-Backbone interact. energy: 2.395 local terms energy: -210.582520 where: bonds (distance) C4'-P energy: -39.487 bonds (distance) P-C4' energy: -42.967 flat angles C4'-P-C4' energy: -40.572 flat angles P-C4'-P energy: -31.836 tors. eta vs tors. theta energy: -55.720 Dist. restrs. and SS energy: 1.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -718.070107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.070107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.599798 (E_RNA) where: Base-Base interactions energy: -517.301 where: short stacking energy: -201.211 Base-Backbone interact. energy: -0.288 local terms energy: -201.011601 where: bonds (distance) C4'-P energy: -36.361 bonds (distance) P-C4' energy: -53.000 flat angles C4'-P-C4' energy: -45.494 flat angles P-C4'-P energy: -30.318 tors. eta vs tors. theta energy: -35.839 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -726.047849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.047849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.031414 (E_RNA) where: Base-Base interactions energy: -528.984 where: short stacking energy: -213.264 Base-Backbone interact. energy: -2.058 local terms energy: -195.989102 where: bonds (distance) C4'-P energy: -32.025 bonds (distance) P-C4' energy: -36.198 flat angles C4'-P-C4' energy: -44.988 flat angles P-C4'-P energy: -32.465 tors. eta vs tors. theta energy: -50.313 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -653.667547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.667547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.181323 (E_RNA) where: Base-Base interactions energy: -468.092 where: short stacking energy: -194.599 Base-Backbone interact. energy: -2.332 local terms energy: -183.756837 where: bonds (distance) C4'-P energy: -35.460 bonds (distance) P-C4' energy: -32.483 flat angles C4'-P-C4' energy: -52.343 flat angles P-C4'-P energy: -28.372 tors. eta vs tors. theta energy: -35.098 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -903.553465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.553465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.248574 (E_RNA) where: Base-Base interactions energy: -637.813 where: short stacking energy: -262.901 Base-Backbone interact. energy: -0.511 local terms energy: -265.925076 where: bonds (distance) C4'-P energy: -48.541 bonds (distance) P-C4' energy: -53.582 flat angles C4'-P-C4' energy: -58.631 flat angles P-C4'-P energy: -33.927 tors. eta vs tors. theta energy: -71.244 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -879.915807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.915807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.635665 (E_RNA) where: Base-Base interactions energy: -621.764 where: short stacking energy: -272.044 Base-Backbone interact. energy: 2.433 local terms energy: -261.304016 where: bonds (distance) C4'-P energy: -47.571 bonds (distance) P-C4' energy: -50.596 flat angles C4'-P-C4' energy: -56.205 flat angles P-C4'-P energy: -36.889 tors. eta vs tors. theta energy: -70.044 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -856.544263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.544263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.080104 (E_RNA) where: Base-Base interactions energy: -598.008 where: short stacking energy: -241.833 Base-Backbone interact. energy: -1.084 local terms energy: -257.988313 where: bonds (distance) C4'-P energy: -46.638 bonds (distance) P-C4' energy: -54.289 flat angles C4'-P-C4' energy: -49.830 flat angles P-C4'-P energy: -34.333 tors. eta vs tors. theta energy: -72.898 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -793.649708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.649708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.145331 (E_RNA) where: Base-Base interactions energy: -569.363 where: short stacking energy: -231.885 Base-Backbone interact. energy: -0.947 local terms energy: -223.834950 where: bonds (distance) C4'-P energy: -32.745 bonds (distance) P-C4' energy: -44.801 flat angles C4'-P-C4' energy: -51.637 flat angles P-C4'-P energy: -33.904 tors. eta vs tors. theta energy: -60.748 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -773.557965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.557965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.405744 (E_RNA) where: Base-Base interactions energy: -548.206 where: short stacking energy: -220.912 Base-Backbone interact. energy: -1.047 local terms energy: -225.153569 where: bonds (distance) C4'-P energy: -52.801 bonds (distance) P-C4' energy: -41.129 flat angles C4'-P-C4' energy: -46.838 flat angles P-C4'-P energy: -26.488 tors. eta vs tors. theta energy: -57.898 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -769.192348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.192348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.625143 (E_RNA) where: Base-Base interactions energy: -546.032 where: short stacking energy: -204.360 Base-Backbone interact. energy: -1.031 local terms energy: -222.562905 where: bonds (distance) C4'-P energy: -38.227 bonds (distance) P-C4' energy: -46.917 flat angles C4'-P-C4' energy: -39.658 flat angles P-C4'-P energy: -43.407 tors. eta vs tors. theta energy: -54.352 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -722.644024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.644024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.912746 (E_RNA) where: Base-Base interactions energy: -519.733 where: short stacking energy: -203.391 Base-Backbone interact. energy: -1.200 local terms energy: -201.979600 where: bonds (distance) C4'-P energy: -38.207 bonds (distance) P-C4' energy: -43.877 flat angles C4'-P-C4' energy: -47.053 flat angles P-C4'-P energy: -27.505 tors. eta vs tors. theta energy: -45.337 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -737.213873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.213873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.354288 (E_RNA) where: Base-Base interactions energy: -513.930 where: short stacking energy: -199.282 Base-Backbone interact. energy: 0.241 local terms energy: -224.665841 where: bonds (distance) C4'-P energy: -46.603 bonds (distance) P-C4' energy: -52.022 flat angles C4'-P-C4' energy: -44.287 flat angles P-C4'-P energy: -30.706 tors. eta vs tors. theta energy: -51.049 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -698.699189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.699189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.077375 (E_RNA) where: Base-Base interactions energy: -505.596 where: short stacking energy: -193.265 Base-Backbone interact. energy: -3.114 local terms energy: -191.367440 where: bonds (distance) C4'-P energy: -43.322 bonds (distance) P-C4' energy: -50.358 flat angles C4'-P-C4' energy: -38.571 flat angles P-C4'-P energy: -14.249 tors. eta vs tors. theta energy: -44.868 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -658.939266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.939266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.595402 (E_RNA) where: Base-Base interactions energy: -471.500 where: short stacking energy: -196.476 Base-Backbone interact. energy: -1.464 local terms energy: -187.631143 where: bonds (distance) C4'-P energy: -39.810 bonds (distance) P-C4' energy: -34.038 flat angles C4'-P-C4' energy: -46.019 flat angles P-C4'-P energy: -30.432 tors. eta vs tors. theta energy: -37.332 Dist. restrs. and SS energy: 1.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -902.985085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.985085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.102260 (E_RNA) where: Base-Base interactions energy: -652.221 where: short stacking energy: -278.790 Base-Backbone interact. energy: -0.688 local terms energy: -250.194063 where: bonds (distance) C4'-P energy: -45.349 bonds (distance) P-C4' energy: -47.441 flat angles C4'-P-C4' energy: -49.060 flat angles P-C4'-P energy: -38.236 tors. eta vs tors. theta energy: -70.108 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -899.922489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.922489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.995461 (E_RNA) where: Base-Base interactions energy: -641.753 where: short stacking energy: -246.567 Base-Backbone interact. energy: -1.114 local terms energy: -258.129089 where: bonds (distance) C4'-P energy: -48.018 bonds (distance) P-C4' energy: -53.384 flat angles C4'-P-C4' energy: -55.936 flat angles P-C4'-P energy: -37.570 tors. eta vs tors. theta energy: -63.221 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -860.831529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.831529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.429883 (E_RNA) where: Base-Base interactions energy: -605.494 where: short stacking energy: -253.774 Base-Backbone interact. energy: -1.125 local terms energy: -254.811395 where: bonds (distance) C4'-P energy: -43.545 bonds (distance) P-C4' energy: -48.858 flat angles C4'-P-C4' energy: -55.974 flat angles P-C4'-P energy: -34.507 tors. eta vs tors. theta energy: -71.926 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -802.006127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.006127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.226559 (E_RNA) where: Base-Base interactions energy: -572.940 where: short stacking energy: -241.122 Base-Backbone interact. energy: -0.164 local terms energy: -229.122005 where: bonds (distance) C4'-P energy: -43.544 bonds (distance) P-C4' energy: -41.619 flat angles C4'-P-C4' energy: -48.291 flat angles P-C4'-P energy: -33.244 tors. eta vs tors. theta energy: -62.423 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -800.722074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.722074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.136540 (E_RNA) where: Base-Base interactions energy: -566.554 where: short stacking energy: -233.387 Base-Backbone interact. energy: -0.927 local terms energy: -233.655083 where: bonds (distance) C4'-P energy: -39.364 bonds (distance) P-C4' energy: -44.119 flat angles C4'-P-C4' energy: -48.598 flat angles P-C4'-P energy: -37.159 tors. eta vs tors. theta energy: -64.416 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -749.778078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.778078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.115742 (E_RNA) where: Base-Base interactions energy: -535.705 where: short stacking energy: -202.191 Base-Backbone interact. energy: -2.820 local terms energy: -211.590351 where: bonds (distance) C4'-P energy: -39.298 bonds (distance) P-C4' energy: -46.186 flat angles C4'-P-C4' energy: -50.984 flat angles P-C4'-P energy: -27.718 tors. eta vs tors. theta energy: -47.405 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -779.735795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.735795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.204916 (E_RNA) where: Base-Base interactions energy: -545.076 where: short stacking energy: -217.419 Base-Backbone interact. energy: -1.331 local terms energy: -233.797938 where: bonds (distance) C4'-P energy: -48.701 bonds (distance) P-C4' energy: -47.801 flat angles C4'-P-C4' energy: -45.106 flat angles P-C4'-P energy: -31.808 tors. eta vs tors. theta energy: -60.382 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -728.138120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.138120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.237417 (E_RNA) where: Base-Base interactions energy: -516.809 where: short stacking energy: -215.012 Base-Backbone interact. energy: 1.630 local terms energy: -214.058350 where: bonds (distance) C4'-P energy: -42.784 bonds (distance) P-C4' energy: -46.505 flat angles C4'-P-C4' energy: -49.136 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -51.774 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -699.525465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.525465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.914497 (E_RNA) where: Base-Base interactions energy: -528.137 where: short stacking energy: -220.893 Base-Backbone interact. energy: 1.002 local terms energy: -172.779503 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -28.801 flat angles C4'-P-C4' energy: -42.883 flat angles P-C4'-P energy: -28.401 tors. eta vs tors. theta energy: -45.727 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -699.840275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.840275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.248370 (E_RNA) where: Base-Base interactions energy: -492.812 where: short stacking energy: -196.546 Base-Backbone interact. energy: -0.664 local terms energy: -207.772098 where: bonds (distance) C4'-P energy: -36.614 bonds (distance) P-C4' energy: -50.218 flat angles C4'-P-C4' energy: -47.214 flat angles P-C4'-P energy: -26.362 tors. eta vs tors. theta energy: -47.364 Dist. restrs. and SS energy: 1.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -895.753451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.753451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.426764 (E_RNA) where: Base-Base interactions energy: -627.788 where: short stacking energy: -270.135 Base-Backbone interact. energy: -1.703 local terms energy: -266.936660 where: bonds (distance) C4'-P energy: -45.639 bonds (distance) P-C4' energy: -55.066 flat angles C4'-P-C4' energy: -52.235 flat angles P-C4'-P energy: -41.018 tors. eta vs tors. theta energy: -72.979 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -873.806456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.806456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.678310 (E_RNA) where: Base-Base interactions energy: -602.432 where: short stacking energy: -257.460 Base-Backbone interact. energy: -2.041 local terms energy: -270.205306 where: bonds (distance) C4'-P energy: -48.020 bonds (distance) P-C4' energy: -53.093 flat angles C4'-P-C4' energy: -52.756 flat angles P-C4'-P energy: -39.523 tors. eta vs tors. theta energy: -76.813 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -881.539245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.539245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.007361 (E_RNA) where: Base-Base interactions energy: -617.641 where: short stacking energy: -240.910 Base-Backbone interact. energy: -3.049 local terms energy: -261.317054 where: bonds (distance) C4'-P energy: -46.742 bonds (distance) P-C4' energy: -53.487 flat angles C4'-P-C4' energy: -58.012 flat angles P-C4'-P energy: -37.294 tors. eta vs tors. theta energy: -65.783 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -807.937657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.937657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.429565 (E_RNA) where: Base-Base interactions energy: -570.796 where: short stacking energy: -239.811 Base-Backbone interact. energy: 1.396 local terms energy: -239.029015 where: bonds (distance) C4'-P energy: -45.051 bonds (distance) P-C4' energy: -49.969 flat angles C4'-P-C4' energy: -50.616 flat angles P-C4'-P energy: -29.375 tors. eta vs tors. theta energy: -64.018 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -762.532457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.532457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.179483 (E_RNA) where: Base-Base interactions energy: -536.144 where: short stacking energy: -231.511 Base-Backbone interact. energy: -0.553 local terms energy: -226.482801 where: bonds (distance) C4'-P energy: -46.057 bonds (distance) P-C4' energy: -46.506 flat angles C4'-P-C4' energy: -52.357 flat angles P-C4'-P energy: -25.612 tors. eta vs tors. theta energy: -55.950 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -773.695276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.695276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.093123 (E_RNA) where: Base-Base interactions energy: -550.230 where: short stacking energy: -235.702 Base-Backbone interact. energy: 4.946 local terms energy: -228.809160 where: bonds (distance) C4'-P energy: -40.149 bonds (distance) P-C4' energy: -44.586 flat angles C4'-P-C4' energy: -46.309 flat angles P-C4'-P energy: -32.435 tors. eta vs tors. theta energy: -65.330 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -748.500711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.500711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.204293 (E_RNA) where: Base-Base interactions energy: -539.583 where: short stacking energy: -214.730 Base-Backbone interact. energy: 2.260 local terms energy: -211.881042 where: bonds (distance) C4'-P energy: -41.611 bonds (distance) P-C4' energy: -41.751 flat angles C4'-P-C4' energy: -46.397 flat angles P-C4'-P energy: -30.677 tors. eta vs tors. theta energy: -51.444 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -713.514895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.514895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.687932 (E_RNA) where: Base-Base interactions energy: -510.838 where: short stacking energy: -212.459 Base-Backbone interact. energy: -0.962 local terms energy: -201.887750 where: bonds (distance) C4'-P energy: -37.552 bonds (distance) P-C4' energy: -36.656 flat angles C4'-P-C4' energy: -53.848 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -50.589 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -672.163634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.163634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.944837 (E_RNA) where: Base-Base interactions energy: -468.699 where: short stacking energy: -189.471 Base-Backbone interact. energy: -1.169 local terms energy: -204.077194 where: bonds (distance) C4'-P energy: -46.752 bonds (distance) P-C4' energy: -40.191 flat angles C4'-P-C4' energy: -46.400 flat angles P-C4'-P energy: -28.206 tors. eta vs tors. theta energy: -42.528 Dist. restrs. and SS energy: 1.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -663.173751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.173751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.042979 (E_RNA) where: Base-Base interactions energy: -481.123 where: short stacking energy: -200.925 Base-Backbone interact. energy: -2.048 local terms energy: -180.872513 where: bonds (distance) C4'-P energy: -29.195 bonds (distance) P-C4' energy: -43.345 flat angles C4'-P-C4' energy: -44.961 flat angles P-C4'-P energy: -15.175 tors. eta vs tors. theta energy: -48.196 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -904.193106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.193106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.270098 (E_RNA) where: Base-Base interactions energy: -638.890 where: short stacking energy: -275.659 Base-Backbone interact. energy: 0.219 local terms energy: -266.598895 where: bonds (distance) C4'-P energy: -48.295 bonds (distance) P-C4' energy: -46.749 flat angles C4'-P-C4' energy: -58.816 flat angles P-C4'-P energy: -41.129 tors. eta vs tors. theta energy: -71.611 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -875.272352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.272352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.704706 (E_RNA) where: Base-Base interactions energy: -620.034 where: short stacking energy: -251.820 Base-Backbone interact. energy: -0.553 local terms energy: -255.117426 where: bonds (distance) C4'-P energy: -51.763 bonds (distance) P-C4' energy: -46.432 flat angles C4'-P-C4' energy: -53.450 flat angles P-C4'-P energy: -36.772 tors. eta vs tors. theta energy: -66.702 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -874.841790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.841790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.546368 (E_RNA) where: Base-Base interactions energy: -637.679 where: short stacking energy: -257.328 Base-Backbone interact. energy: -1.852 local terms energy: -236.015500 where: bonds (distance) C4'-P energy: -43.766 bonds (distance) P-C4' energy: -32.482 flat angles C4'-P-C4' energy: -58.708 flat angles P-C4'-P energy: -41.268 tors. eta vs tors. theta energy: -59.791 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -809.516782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.516782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.800941 (E_RNA) where: Base-Base interactions energy: -573.497 where: short stacking energy: -246.697 Base-Backbone interact. energy: -0.450 local terms energy: -235.854840 where: bonds (distance) C4'-P energy: -45.547 bonds (distance) P-C4' energy: -45.524 flat angles C4'-P-C4' energy: -50.014 flat angles P-C4'-P energy: -36.019 tors. eta vs tors. theta energy: -58.750 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -789.572635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.572635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.815807 (E_RNA) where: Base-Base interactions energy: -565.441 where: short stacking energy: -232.302 Base-Backbone interact. energy: -1.876 local terms energy: -222.498276 where: bonds (distance) C4'-P energy: -36.740 bonds (distance) P-C4' energy: -36.663 flat angles C4'-P-C4' energy: -46.244 flat angles P-C4'-P energy: -40.054 tors. eta vs tors. theta energy: -62.797 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -757.603959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.603959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.764844 (E_RNA) where: Base-Base interactions energy: -537.598 where: short stacking energy: -220.562 Base-Backbone interact. energy: -0.929 local terms energy: -219.237752 where: bonds (distance) C4'-P energy: -44.273 bonds (distance) P-C4' energy: -33.435 flat angles C4'-P-C4' energy: -47.113 flat angles P-C4'-P energy: -39.288 tors. eta vs tors. theta energy: -55.129 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -746.162791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.162791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.596682 (E_RNA) where: Base-Base interactions energy: -533.868 where: short stacking energy: -217.877 Base-Backbone interact. energy: 0.240 local terms energy: -212.968684 where: bonds (distance) C4'-P energy: -41.818 bonds (distance) P-C4' energy: -45.674 flat angles C4'-P-C4' energy: -50.845 flat angles P-C4'-P energy: -31.514 tors. eta vs tors. theta energy: -43.117 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -709.780229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.780229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.607537 (E_RNA) where: Base-Base interactions energy: -514.958 where: short stacking energy: -221.158 Base-Backbone interact. energy: -0.455 local terms energy: -195.193614 where: bonds (distance) C4'-P energy: -32.346 bonds (distance) P-C4' energy: -32.913 flat angles C4'-P-C4' energy: -47.797 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -59.961 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -685.626339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.626339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.319560 (E_RNA) where: Base-Base interactions energy: -508.420 where: short stacking energy: -206.256 Base-Backbone interact. energy: -1.838 local terms energy: -176.061446 where: bonds (distance) C4'-P energy: -32.814 bonds (distance) P-C4' energy: -36.665 flat angles C4'-P-C4' energy: -38.091 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -47.494 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -669.712213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.712213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.378310 (E_RNA) where: Base-Base interactions energy: -482.135 where: short stacking energy: -172.313 Base-Backbone interact. energy: -1.434 local terms energy: -186.809367 where: bonds (distance) C4'-P energy: -43.487 bonds (distance) P-C4' energy: -41.757 flat angles C4'-P-C4' energy: -38.999 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -39.615 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -890.853399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.853399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.403703 (E_RNA) where: Base-Base interactions energy: -626.998 where: short stacking energy: -263.892 Base-Backbone interact. energy: -0.170 local terms energy: -264.236181 where: bonds (distance) C4'-P energy: -51.059 bonds (distance) P-C4' energy: -48.705 flat angles C4'-P-C4' energy: -54.935 flat angles P-C4'-P energy: -41.006 tors. eta vs tors. theta energy: -68.532 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -901.958236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.958236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.487576 (E_RNA) where: Base-Base interactions energy: -646.048 where: short stacking energy: -268.977 Base-Backbone interact. energy: 0.679 local terms energy: -258.119131 where: bonds (distance) C4'-P energy: -44.791 bonds (distance) P-C4' energy: -51.148 flat angles C4'-P-C4' energy: -52.802 flat angles P-C4'-P energy: -39.882 tors. eta vs tors. theta energy: -69.496 Dist. restrs. and SS energy: 1.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -856.974233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.974233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.596945 (E_RNA) where: Base-Base interactions energy: -608.973 where: short stacking energy: -255.320 Base-Backbone interact. energy: -0.625 local terms energy: -247.999039 where: bonds (distance) C4'-P energy: -46.027 bonds (distance) P-C4' energy: -47.912 flat angles C4'-P-C4' energy: -54.482 flat angles P-C4'-P energy: -34.182 tors. eta vs tors. theta energy: -65.395 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -828.820184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.820184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.492061 (E_RNA) where: Base-Base interactions energy: -591.797 where: short stacking energy: -239.286 Base-Backbone interact. energy: -2.288 local terms energy: -235.407207 where: bonds (distance) C4'-P energy: -46.016 bonds (distance) P-C4' energy: -44.845 flat angles C4'-P-C4' energy: -50.393 flat angles P-C4'-P energy: -32.524 tors. eta vs tors. theta energy: -61.628 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -789.454935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.454935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.831861 (E_RNA) where: Base-Base interactions energy: -552.178 where: short stacking energy: -223.875 Base-Backbone interact. energy: -0.802 local terms energy: -236.852726 where: bonds (distance) C4'-P energy: -42.275 bonds (distance) P-C4' energy: -47.891 flat angles C4'-P-C4' energy: -55.787 flat angles P-C4'-P energy: -32.149 tors. eta vs tors. theta energy: -58.751 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -770.002404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.002404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.538693 (E_RNA) where: Base-Base interactions energy: -546.845 where: short stacking energy: -240.979 Base-Backbone interact. energy: 0.185 local terms energy: -223.878433 where: bonds (distance) C4'-P energy: -43.111 bonds (distance) P-C4' energy: -44.357 flat angles C4'-P-C4' energy: -51.007 flat angles P-C4'-P energy: -27.241 tors. eta vs tors. theta energy: -58.162 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -731.849947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.849947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.807199 (E_RNA) where: Base-Base interactions energy: -530.907 where: short stacking energy: -213.387 Base-Backbone interact. energy: -0.952 local terms energy: -200.948210 where: bonds (distance) C4'-P energy: -38.898 bonds (distance) P-C4' energy: -37.594 flat angles C4'-P-C4' energy: -45.508 flat angles P-C4'-P energy: -26.873 tors. eta vs tors. theta energy: -52.076 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -716.117801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.117801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.526801 (E_RNA) where: Base-Base interactions energy: -512.946 where: short stacking energy: -192.175 Base-Backbone interact. energy: -1.292 local terms energy: -202.288473 where: bonds (distance) C4'-P energy: -44.317 bonds (distance) P-C4' energy: -48.889 flat angles C4'-P-C4' energy: -47.571 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -36.332 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -695.135851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.135851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.014985 (E_RNA) where: Base-Base interactions energy: -491.940 where: short stacking energy: -200.096 Base-Backbone interact. energy: 1.577 local terms energy: -205.652434 where: bonds (distance) C4'-P energy: -47.949 bonds (distance) P-C4' energy: -41.345 flat angles C4'-P-C4' energy: -52.912 flat angles P-C4'-P energy: -12.164 tors. eta vs tors. theta energy: -51.282 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -651.851792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.851792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.545587 (E_RNA) where: Base-Base interactions energy: -474.670 where: short stacking energy: -189.114 Base-Backbone interact. energy: 4.676 local terms energy: -182.551527 where: bonds (distance) C4'-P energy: -30.099 bonds (distance) P-C4' energy: -40.424 flat angles C4'-P-C4' energy: -40.370 flat angles P-C4'-P energy: -27.921 tors. eta vs tors. theta energy: -43.737 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -904.863176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.863176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.162834 (E_RNA) where: Base-Base interactions energy: -652.155 where: short stacking energy: -261.653 Base-Backbone interact. energy: -2.790 local terms energy: -251.217418 where: bonds (distance) C4'-P energy: -43.865 bonds (distance) P-C4' energy: -55.937 flat angles C4'-P-C4' energy: -49.084 flat angles P-C4'-P energy: -37.870 tors. eta vs tors. theta energy: -64.461 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -886.771805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.771805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.760488 (E_RNA) where: Base-Base interactions energy: -630.494 where: short stacking energy: -266.884 Base-Backbone interact. energy: -0.655 local terms energy: -256.611506 where: bonds (distance) C4'-P energy: -44.179 bonds (distance) P-C4' energy: -56.064 flat angles C4'-P-C4' energy: -49.505 flat angles P-C4'-P energy: -35.742 tors. eta vs tors. theta energy: -71.121 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -845.327369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.327369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.899462 (E_RNA) where: Base-Base interactions energy: -595.935 where: short stacking energy: -250.791 Base-Backbone interact. energy: -1.023 local terms energy: -249.941283 where: bonds (distance) C4'-P energy: -48.475 bonds (distance) P-C4' energy: -43.565 flat angles C4'-P-C4' energy: -50.102 flat angles P-C4'-P energy: -39.199 tors. eta vs tors. theta energy: -68.600 Dist. restrs. and SS energy: 1.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -845.099272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.099272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.856751 (E_RNA) where: Base-Base interactions energy: -595.848 where: short stacking energy: -246.669 Base-Backbone interact. energy: -0.248 local terms energy: -249.760613 where: bonds (distance) C4'-P energy: -45.853 bonds (distance) P-C4' energy: -50.108 flat angles C4'-P-C4' energy: -52.130 flat angles P-C4'-P energy: -30.601 tors. eta vs tors. theta energy: -71.069 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -809.347725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.347725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.183703 (E_RNA) where: Base-Base interactions energy: -584.493 where: short stacking energy: -250.402 Base-Backbone interact. energy: 0.416 local terms energy: -226.107078 where: bonds (distance) C4'-P energy: -38.666 bonds (distance) P-C4' energy: -42.252 flat angles C4'-P-C4' energy: -48.643 flat angles P-C4'-P energy: -31.602 tors. eta vs tors. theta energy: -64.944 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -764.445014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.445014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.084179 (E_RNA) where: Base-Base interactions energy: -543.454 where: short stacking energy: -218.476 Base-Backbone interact. energy: -0.296 local terms energy: -221.334193 where: bonds (distance) C4'-P energy: -40.593 bonds (distance) P-C4' energy: -45.682 flat angles C4'-P-C4' energy: -49.555 flat angles P-C4'-P energy: -29.092 tors. eta vs tors. theta energy: -56.412 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -750.670714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.670714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.154806 (E_RNA) where: Base-Base interactions energy: -524.498 where: short stacking energy: -201.518 Base-Backbone interact. energy: -2.278 local terms energy: -224.378393 where: bonds (distance) C4'-P energy: -37.491 bonds (distance) P-C4' energy: -45.618 flat angles C4'-P-C4' energy: -42.612 flat angles P-C4'-P energy: -34.925 tors. eta vs tors. theta energy: -63.732 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -735.879753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.879753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.467460 (E_RNA) where: Base-Base interactions energy: -517.228 where: short stacking energy: -204.649 Base-Backbone interact. energy: -1.629 local terms energy: -218.611138 where: bonds (distance) C4'-P energy: -45.641 bonds (distance) P-C4' energy: -44.397 flat angles C4'-P-C4' energy: -54.899 flat angles P-C4'-P energy: -23.199 tors. eta vs tors. theta energy: -50.475 Dist. restrs. and SS energy: 1.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -681.358044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.358044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.917306 (E_RNA) where: Base-Base interactions energy: -486.236 where: short stacking energy: -190.578 Base-Backbone interact. energy: -1.225 local terms energy: -194.456601 where: bonds (distance) C4'-P energy: -36.283 bonds (distance) P-C4' energy: -41.982 flat angles C4'-P-C4' energy: -45.319 flat angles P-C4'-P energy: -29.955 tors. eta vs tors. theta energy: -40.917 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -664.573511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.573511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.996428 (E_RNA) where: Base-Base interactions energy: -479.742 where: short stacking energy: -204.049 Base-Backbone interact. energy: -0.828 local terms energy: -185.426411 where: bonds (distance) C4'-P energy: -34.454 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -45.922 flat angles P-C4'-P energy: -32.220 tors. eta vs tors. theta energy: -43.950 Dist. restrs. and SS energy: 1.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -914.619339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.619339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.632749 (E_RNA) where: Base-Base interactions energy: -659.126 where: short stacking energy: -262.276 Base-Backbone interact. energy: -3.789 local terms energy: -253.717202 where: bonds (distance) C4'-P energy: -42.714 bonds (distance) P-C4' energy: -45.481 flat angles C4'-P-C4' energy: -53.654 flat angles P-C4'-P energy: -44.371 tors. eta vs tors. theta energy: -67.497 Dist. restrs. and SS energy: 2.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -880.521888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.521888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.271072 (E_RNA) where: Base-Base interactions energy: -637.599 where: short stacking energy: -264.509 Base-Backbone interact. energy: -0.292 local terms energy: -243.379856 where: bonds (distance) C4'-P energy: -46.774 bonds (distance) P-C4' energy: -42.757 flat angles C4'-P-C4' energy: -49.401 flat angles P-C4'-P energy: -37.911 tors. eta vs tors. theta energy: -66.536 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -842.659776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.659776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.438023 (E_RNA) where: Base-Base interactions energy: -612.551 where: short stacking energy: -250.217 Base-Backbone interact. energy: -0.444 local terms energy: -231.442967 where: bonds (distance) C4'-P energy: -41.534 bonds (distance) P-C4' energy: -34.942 flat angles C4'-P-C4' energy: -51.248 flat angles P-C4'-P energy: -34.150 tors. eta vs tors. theta energy: -69.570 Dist. restrs. and SS energy: 1.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -834.360474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.360474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.994288 (E_RNA) where: Base-Base interactions energy: -575.235 where: short stacking energy: -239.540 Base-Backbone interact. energy: -1.971 local terms energy: -257.788161 where: bonds (distance) C4'-P energy: -45.437 bonds (distance) P-C4' energy: -51.066 flat angles C4'-P-C4' energy: -56.670 flat angles P-C4'-P energy: -36.145 tors. eta vs tors. theta energy: -68.470 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -789.350431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.350431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.629921 (E_RNA) where: Base-Base interactions energy: -547.785 where: short stacking energy: -239.222 Base-Backbone interact. energy: -1.877 local terms energy: -239.967387 where: bonds (distance) C4'-P energy: -47.438 bonds (distance) P-C4' energy: -47.447 flat angles C4'-P-C4' energy: -50.345 flat angles P-C4'-P energy: -27.035 tors. eta vs tors. theta energy: -67.701 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -774.736663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.736663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.415187 (E_RNA) where: Base-Base interactions energy: -555.848 where: short stacking energy: -232.989 Base-Backbone interact. energy: -0.706 local terms energy: -218.861974 where: bonds (distance) C4'-P energy: -42.175 bonds (distance) P-C4' energy: -42.303 flat angles C4'-P-C4' energy: -45.812 flat angles P-C4'-P energy: -29.496 tors. eta vs tors. theta energy: -59.075 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -766.649537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.649537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.817331 (E_RNA) where: Base-Base interactions energy: -540.546 where: short stacking energy: -220.940 Base-Backbone interact. energy: -0.243 local terms energy: -226.028585 where: bonds (distance) C4'-P energy: -46.203 bonds (distance) P-C4' energy: -33.248 flat angles C4'-P-C4' energy: -48.747 flat angles P-C4'-P energy: -42.937 tors. eta vs tors. theta energy: -54.894 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -730.908140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.908140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.870831 (E_RNA) where: Base-Base interactions energy: -515.753 where: short stacking energy: -205.995 Base-Backbone interact. energy: -2.093 local terms energy: -214.024694 where: bonds (distance) C4'-P energy: -45.572 bonds (distance) P-C4' energy: -39.541 flat angles C4'-P-C4' energy: -51.624 flat angles P-C4'-P energy: -26.813 tors. eta vs tors. theta energy: -50.476 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -732.540248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.540248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.686129 (E_RNA) where: Base-Base interactions energy: -546.467 where: short stacking energy: -224.332 Base-Backbone interact. energy: 4.327 local terms energy: -190.546098 where: bonds (distance) C4'-P energy: -30.523 bonds (distance) P-C4' energy: -35.748 flat angles C4'-P-C4' energy: -45.528 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -56.411 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -656.365779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.365779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.280894 (E_RNA) where: Base-Base interactions energy: -463.675 where: short stacking energy: -169.285 Base-Backbone interact. energy: -0.697 local terms energy: -193.908442 where: bonds (distance) C4'-P energy: -40.380 bonds (distance) P-C4' energy: -38.084 flat angles C4'-P-C4' energy: -48.360 flat angles P-C4'-P energy: -34.892 tors. eta vs tors. theta energy: -32.192 Dist. restrs. and SS energy: 1.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -907.241792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.241792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.464100 (E_RNA) where: Base-Base interactions energy: -654.830 where: short stacking energy: -258.934 Base-Backbone interact. energy: -1.216 local terms energy: -251.417904 where: bonds (distance) C4'-P energy: -51.781 bonds (distance) P-C4' energy: -51.473 flat angles C4'-P-C4' energy: -49.887 flat angles P-C4'-P energy: -33.377 tors. eta vs tors. theta energy: -64.900 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -869.529771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.529771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.617226 (E_RNA) where: Base-Base interactions energy: -609.319 where: short stacking energy: -260.892 Base-Backbone interact. energy: -0.483 local terms energy: -260.815276 where: bonds (distance) C4'-P energy: -52.605 bonds (distance) P-C4' energy: -45.835 flat angles C4'-P-C4' energy: -50.992 flat angles P-C4'-P energy: -38.805 tors. eta vs tors. theta energy: -72.579 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -865.787625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.787625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.243769 (E_RNA) where: Base-Base interactions energy: -615.895 where: short stacking energy: -253.650 Base-Backbone interact. energy: -1.587 local terms energy: -248.761506 where: bonds (distance) C4'-P energy: -44.486 bonds (distance) P-C4' energy: -41.511 flat angles C4'-P-C4' energy: -57.201 flat angles P-C4'-P energy: -34.323 tors. eta vs tors. theta energy: -71.241 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -824.534745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.534745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.556328 (E_RNA) where: Base-Base interactions energy: -592.255 where: short stacking energy: -243.211 Base-Backbone interact. energy: 0.956 local terms energy: -234.256448 where: bonds (distance) C4'-P energy: -39.221 bonds (distance) P-C4' energy: -40.855 flat angles C4'-P-C4' energy: -54.697 flat angles P-C4'-P energy: -37.378 tors. eta vs tors. theta energy: -62.105 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -815.885754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.885754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.771370 (E_RNA) where: Base-Base interactions energy: -569.009 where: short stacking energy: -237.275 Base-Backbone interact. energy: -1.308 local terms energy: -246.454201 where: bonds (distance) C4'-P energy: -46.438 bonds (distance) P-C4' energy: -51.125 flat angles C4'-P-C4' energy: -49.637 flat angles P-C4'-P energy: -39.392 tors. eta vs tors. theta energy: -59.862 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -761.139669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.139669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.373289 (E_RNA) where: Base-Base interactions energy: -526.571 where: short stacking energy: -215.949 Base-Backbone interact. energy: -0.543 local terms energy: -234.259914 where: bonds (distance) C4'-P energy: -41.722 bonds (distance) P-C4' energy: -55.055 flat angles C4'-P-C4' energy: -52.986 flat angles P-C4'-P energy: -35.571 tors. eta vs tors. theta energy: -48.927 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -751.200251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.200251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.219126 (E_RNA) where: Base-Base interactions energy: -533.522 where: short stacking energy: -220.419 Base-Backbone interact. energy: 0.563 local terms energy: -219.259927 where: bonds (distance) C4'-P energy: -47.007 bonds (distance) P-C4' energy: -46.678 flat angles C4'-P-C4' energy: -38.263 flat angles P-C4'-P energy: -31.049 tors. eta vs tors. theta energy: -56.262 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -722.966671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.966671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.704129 (E_RNA) where: Base-Base interactions energy: -526.204 where: short stacking energy: -219.997 Base-Backbone interact. energy: 0.597 local terms energy: -198.097553 where: bonds (distance) C4'-P energy: -41.210 bonds (distance) P-C4' energy: -47.080 flat angles C4'-P-C4' energy: -38.998 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -45.932 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -691.695749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.695749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.183743 (E_RNA) where: Base-Base interactions energy: -493.557 where: short stacking energy: -190.120 Base-Backbone interact. energy: -1.759 local terms energy: -196.867615 where: bonds (distance) C4'-P energy: -35.066 bonds (distance) P-C4' energy: -38.690 flat angles C4'-P-C4' energy: -47.908 flat angles P-C4'-P energy: -27.064 tors. eta vs tors. theta energy: -48.141 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -657.207473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.207473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.449054 (E_RNA) where: Base-Base interactions energy: -464.754 where: short stacking energy: -172.860 Base-Backbone interact. energy: 0.961 local terms energy: -193.655835 where: bonds (distance) C4'-P energy: -46.208 bonds (distance) P-C4' energy: -41.953 flat angles C4'-P-C4' energy: -43.382 flat angles P-C4'-P energy: -29.486 tors. eta vs tors. theta energy: -32.626 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -918.109370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.109370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.765486 (E_RNA) where: Base-Base interactions energy: -654.915 where: short stacking energy: -255.407 Base-Backbone interact. energy: -3.146 local terms energy: -260.705037 where: bonds (distance) C4'-P energy: -48.770 bonds (distance) P-C4' energy: -51.657 flat angles C4'-P-C4' energy: -55.384 flat angles P-C4'-P energy: -33.598 tors. eta vs tors. theta energy: -71.297 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -870.693626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.693626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.355834 (E_RNA) where: Base-Base interactions energy: -611.028 where: short stacking energy: -262.671 Base-Backbone interact. energy: -1.116 local terms energy: -259.211119 where: bonds (distance) C4'-P energy: -51.741 bonds (distance) P-C4' energy: -48.772 flat angles C4'-P-C4' energy: -47.770 flat angles P-C4'-P energy: -37.244 tors. eta vs tors. theta energy: -73.684 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -871.138957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.138957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.860106 (E_RNA) where: Base-Base interactions energy: -619.555 where: short stacking energy: -256.445 Base-Backbone interact. energy: -0.649 local terms energy: -252.655619 where: bonds (distance) C4'-P energy: -50.522 bonds (distance) P-C4' energy: -40.191 flat angles C4'-P-C4' energy: -57.551 flat angles P-C4'-P energy: -35.417 tors. eta vs tors. theta energy: -68.976 Dist. restrs. and SS energy: 1.721 (S_DIST_RNA) chem. 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: -810.341498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.341498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.152818 (E_RNA) where: Base-Base interactions energy: -574.851 where: short stacking energy: -245.736 Base-Backbone interact. energy: -0.764 local terms energy: -235.537457 where: bonds (distance) C4'-P energy: -36.557 bonds (distance) P-C4' energy: -44.050 flat angles C4'-P-C4' energy: -54.197 flat angles P-C4'-P energy: -38.154 tors. eta vs tors. theta energy: -62.580 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -805.285734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.285734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.882323 (E_RNA) where: Base-Base interactions energy: -573.237 where: short stacking energy: -255.251 Base-Backbone interact. energy: 0.407 local terms energy: -233.052204 where: bonds (distance) C4'-P energy: -38.183 bonds (distance) P-C4' energy: -48.382 flat angles C4'-P-C4' energy: -50.732 flat angles P-C4'-P energy: -32.721 tors. eta vs tors. theta energy: -63.034 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -753.875563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.875563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.163485 (E_RNA) where: Base-Base interactions energy: -542.204 where: short stacking energy: -227.715 Base-Backbone interact. energy: 0.839 local terms energy: -212.798182 where: bonds (distance) C4'-P energy: -43.353 bonds (distance) P-C4' energy: -41.064 flat angles C4'-P-C4' energy: -46.769 flat angles P-C4'-P energy: -26.273 tors. eta vs tors. theta energy: -55.338 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -746.800834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.800834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.944639 (E_RNA) where: Base-Base interactions energy: -532.500 where: short stacking energy: -226.089 Base-Backbone interact. energy: 4.249 local terms energy: -218.693641 where: bonds (distance) C4'-P energy: -39.358 bonds (distance) P-C4' energy: -43.359 flat angles C4'-P-C4' energy: -47.792 flat angles P-C4'-P energy: -28.259 tors. eta vs tors. theta energy: -59.925 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -737.960402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.960402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.414310 (E_RNA) where: Base-Base interactions energy: -533.983 where: short stacking energy: -217.306 Base-Backbone interact. energy: -1.423 local terms energy: -203.008649 where: bonds (distance) C4'-P energy: -41.637 bonds (distance) P-C4' energy: -39.817 flat angles C4'-P-C4' energy: -37.866 flat angles P-C4'-P energy: -32.656 tors. eta vs tors. theta energy: -51.033 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -697.613945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.613945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.953898 (E_RNA) where: Base-Base interactions energy: -472.592 where: short stacking energy: -193.074 Base-Backbone interact. energy: -3.064 local terms energy: -222.298131 where: bonds (distance) C4'-P energy: -42.521 bonds (distance) P-C4' energy: -53.742 flat angles C4'-P-C4' energy: -52.207 flat angles P-C4'-P energy: -27.165 tors. eta vs tors. theta energy: -46.663 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -674.577618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.577618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.997964 (E_RNA) where: Base-Base interactions energy: -494.361 where: short stacking energy: -183.359 Base-Backbone interact. energy: 0.327 local terms energy: -180.964395 where: bonds (distance) C4'-P energy: -39.303 bonds (distance) P-C4' energy: -41.501 flat angles C4'-P-C4' energy: -36.662 flat angles P-C4'-P energy: -29.355 tors. eta vs tors. theta energy: -34.143 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -914.809327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.809327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.323536 (E_RNA) where: Base-Base interactions energy: -647.006 where: short stacking energy: -286.341 Base-Backbone interact. energy: -1.211 local terms energy: -267.107030 where: bonds (distance) C4'-P energy: -50.073 bonds (distance) P-C4' energy: -39.535 flat angles C4'-P-C4' energy: -59.405 flat angles P-C4'-P energy: -42.484 tors. eta vs tors. theta energy: -75.610 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -916.612216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.612216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.092767 (E_RNA) where: Base-Base interactions energy: -658.504 where: short stacking energy: -255.259 Base-Backbone interact. energy: -1.631 local terms energy: -256.957822 where: bonds (distance) C4'-P energy: -40.399 bonds (distance) P-C4' energy: -50.512 flat angles C4'-P-C4' energy: -57.980 flat angles P-C4'-P energy: -41.253 tors. eta vs tors. theta energy: -66.814 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -844.952890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.952890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.225335 (E_RNA) where: Base-Base interactions energy: -582.047 where: short stacking energy: -252.212 Base-Backbone interact. energy: -0.463 local terms energy: -262.715034 where: bonds (distance) C4'-P energy: -51.667 bonds (distance) P-C4' energy: -51.259 flat angles C4'-P-C4' energy: -56.929 flat angles P-C4'-P energy: -30.483 tors. eta vs tors. theta energy: -72.377 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -818.338587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.338587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.501095 (E_RNA) where: Base-Base interactions energy: -578.881 where: short stacking energy: -233.778 Base-Backbone interact. energy: 0.960 local terms energy: -241.579955 where: bonds (distance) C4'-P energy: -49.635 bonds (distance) P-C4' energy: -45.197 flat angles C4'-P-C4' energy: -54.192 flat angles P-C4'-P energy: -29.144 tors. eta vs tors. theta energy: -63.412 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -792.732776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.732776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.898775 (E_RNA) where: Base-Base interactions energy: -548.983 where: short stacking energy: -229.756 Base-Backbone interact. energy: -2.368 local terms energy: -242.547857 where: bonds (distance) C4'-P energy: -45.737 bonds (distance) P-C4' energy: -50.328 flat angles C4'-P-C4' energy: -51.833 flat angles P-C4'-P energy: -34.498 tors. eta vs tors. theta energy: -60.151 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -773.183451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.183451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.191956 (E_RNA) where: Base-Base interactions energy: -545.224 where: short stacking energy: -219.833 Base-Backbone interact. energy: -1.417 local terms energy: -227.551158 where: bonds (distance) C4'-P energy: -36.656 bonds (distance) P-C4' energy: -47.483 flat angles C4'-P-C4' energy: -51.473 flat angles P-C4'-P energy: -33.384 tors. eta vs tors. theta energy: -58.556 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -761.611241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.611241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.422610 (E_RNA) where: Base-Base interactions energy: -559.845 where: short stacking energy: -216.178 Base-Backbone interact. energy: -0.529 local terms energy: -202.048731 where: bonds (distance) C4'-P energy: -40.669 bonds (distance) P-C4' energy: -37.375 flat angles C4'-P-C4' energy: -43.689 flat angles P-C4'-P energy: -27.730 tors. eta vs tors. theta energy: -52.585 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -729.402747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.402747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.215551 (E_RNA) where: Base-Base interactions energy: -518.263 where: short stacking energy: -226.201 Base-Backbone interact. energy: -0.202 local terms energy: -211.751077 where: bonds (distance) C4'-P energy: -41.688 bonds (distance) P-C4' energy: -38.333 flat angles C4'-P-C4' energy: -44.421 flat angles P-C4'-P energy: -34.820 tors. eta vs tors. theta energy: -52.489 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -732.104064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.104064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.753207 (E_RNA) where: Base-Base interactions energy: -527.630 where: short stacking energy: -218.473 Base-Backbone interact. energy: 0.319 local terms energy: -205.441553 where: bonds (distance) C4'-P energy: -37.969 bonds (distance) P-C4' energy: -40.477 flat angles C4'-P-C4' energy: -50.750 flat angles P-C4'-P energy: -20.456 tors. eta vs tors. theta energy: -55.789 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -698.990560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.990560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.311631 (E_RNA) where: Base-Base interactions energy: -515.512 where: short stacking energy: -196.391 Base-Backbone interact. energy: 0.257 local terms energy: -184.057147 where: bonds (distance) C4'-P energy: -35.591 bonds (distance) P-C4' energy: -38.986 flat angles C4'-P-C4' energy: -39.462 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: -44.135 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -903.241173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.241173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.125128 (E_RNA) where: Base-Base interactions energy: -636.882 where: short stacking energy: -268.889 Base-Backbone interact. energy: -0.753 local terms energy: -266.489919 where: bonds (distance) C4'-P energy: -42.209 bonds (distance) P-C4' energy: -46.671 flat angles C4'-P-C4' energy: -57.424 flat angles P-C4'-P energy: -48.151 tors. eta vs tors. theta energy: -72.035 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -896.982962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.982962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.183218 (E_RNA) where: Base-Base interactions energy: -643.219 where: short stacking energy: -247.329 Base-Backbone interact. energy: -1.837 local terms energy: -252.127300 where: bonds (distance) C4'-P energy: -43.083 bonds (distance) P-C4' energy: -51.681 flat angles C4'-P-C4' energy: -50.833 flat angles P-C4'-P energy: -40.226 tors. eta vs tors. theta energy: -66.305 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -831.722521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.722521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.608349 (E_RNA) where: Base-Base interactions energy: -590.661 where: short stacking energy: -235.098 Base-Backbone interact. energy: -0.639 local terms energy: -241.308426 where: bonds (distance) C4'-P energy: -40.364 bonds (distance) P-C4' energy: -49.760 flat angles C4'-P-C4' energy: -57.604 flat angles P-C4'-P energy: -27.576 tors. eta vs tors. theta energy: -66.005 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -836.132187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.132187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.208199 (E_RNA) where: Base-Base interactions energy: -595.386 where: short stacking energy: -247.062 Base-Backbone interact. energy: 0.712 local terms energy: -241.535018 where: bonds (distance) C4'-P energy: -43.108 bonds (distance) P-C4' energy: -43.151 flat angles C4'-P-C4' energy: -46.564 flat angles P-C4'-P energy: -38.051 tors. eta vs tors. theta energy: -70.662 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -818.766484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.766484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.731151 (E_RNA) where: Base-Base interactions energy: -586.198 where: short stacking energy: -252.497 Base-Backbone interact. energy: -0.912 local terms energy: -232.620875 where: bonds (distance) C4'-P energy: -34.744 bonds (distance) P-C4' energy: -46.594 flat angles C4'-P-C4' energy: -48.909 flat angles P-C4'-P energy: -38.044 tors. eta vs tors. theta energy: -64.331 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -783.168085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.168085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.791485 (E_RNA) where: Base-Base interactions energy: -545.565 where: short stacking energy: -224.981 Base-Backbone interact. energy: 0.934 local terms energy: -239.160083 where: bonds (distance) C4'-P energy: -36.861 bonds (distance) P-C4' energy: -52.044 flat angles C4'-P-C4' energy: -52.633 flat angles P-C4'-P energy: -36.581 tors. eta vs tors. theta energy: -61.041 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -753.199434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.199434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.389192 (E_RNA) where: Base-Base interactions energy: -532.296 where: short stacking energy: -214.479 Base-Backbone interact. energy: -0.238 local terms energy: -221.855357 where: bonds (distance) C4'-P energy: -43.400 bonds (distance) P-C4' energy: -35.877 flat angles C4'-P-C4' energy: -50.671 flat angles P-C4'-P energy: -34.286 tors. eta vs tors. theta energy: -57.622 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -722.364270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.364270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.752769 (E_RNA) where: Base-Base interactions energy: -520.210 where: short stacking energy: -203.244 Base-Backbone interact. energy: 4.768 local terms energy: -207.310982 where: bonds (distance) C4'-P energy: -38.743 bonds (distance) P-C4' energy: -40.588 flat angles C4'-P-C4' energy: -41.648 flat angles P-C4'-P energy: -31.772 tors. eta vs tors. theta energy: -54.560 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -700.176010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.176010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.191376 (E_RNA) where: Base-Base interactions energy: -513.275 where: short stacking energy: -199.627 Base-Backbone interact. energy: 2.464 local terms energy: -190.379627 where: bonds (distance) C4'-P energy: -37.590 bonds (distance) P-C4' energy: -35.194 flat angles C4'-P-C4' energy: -41.721 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: -50.864 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -669.995627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.995627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.897143 (E_RNA) where: Base-Base interactions energy: -487.374 where: short stacking energy: -198.063 Base-Backbone interact. energy: -0.078 local terms energy: -184.445283 where: bonds (distance) C4'-P energy: -44.072 bonds (distance) P-C4' energy: -36.506 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -33.432 tors. eta vs tors. theta energy: -39.184 Dist. restrs. and SS energy: 1.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -890.490812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.490812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.027848 (E_RNA) where: Base-Base interactions energy: -620.026 where: short stacking energy: -265.694 Base-Backbone interact. energy: -2.175 local terms energy: -268.826447 where: bonds (distance) C4'-P energy: -44.804 bonds (distance) P-C4' energy: -48.265 flat angles C4'-P-C4' energy: -58.525 flat angles P-C4'-P energy: -41.263 tors. eta vs tors. theta energy: -75.969 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -883.239493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.239493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.466057 (E_RNA) where: Base-Base interactions energy: -635.405 where: short stacking energy: -246.634 Base-Backbone interact. energy: -1.476 local terms energy: -246.585699 where: bonds (distance) C4'-P energy: -40.805 bonds (distance) P-C4' energy: -50.886 flat angles C4'-P-C4' energy: -55.664 flat angles P-C4'-P energy: -37.860 tors. eta vs tors. theta energy: -61.371 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -872.338447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.338447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.647343 (E_RNA) where: Base-Base interactions energy: -614.381 where: short stacking energy: -270.699 Base-Backbone interact. energy: -0.888 local terms energy: -257.377840 where: bonds (distance) C4'-P energy: -45.415 bonds (distance) P-C4' energy: -53.953 flat angles C4'-P-C4' energy: -52.207 flat angles P-C4'-P energy: -29.157 tors. eta vs tors. theta energy: -76.645 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -824.275911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.275911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.610675 (E_RNA) where: Base-Base interactions energy: -575.196 where: short stacking energy: -246.304 Base-Backbone interact. energy: -1.797 local terms energy: -247.617480 where: bonds (distance) C4'-P energy: -41.892 bonds (distance) P-C4' energy: -47.150 flat angles C4'-P-C4' energy: -52.253 flat angles P-C4'-P energy: -41.442 tors. eta vs tors. theta energy: -64.881 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -833.414223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.414223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.855423 (E_RNA) where: Base-Base interactions energy: -588.007 where: short stacking energy: -246.385 Base-Backbone interact. energy: -1.175 local terms energy: -245.673666 where: bonds (distance) C4'-P energy: -46.319 bonds (distance) P-C4' energy: -43.746 flat angles C4'-P-C4' energy: -51.782 flat angles P-C4'-P energy: -36.007 tors. eta vs tors. theta energy: -67.820 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -770.733648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.733648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.840410 (E_RNA) where: Base-Base interactions energy: -561.981 where: short stacking energy: -220.654 Base-Backbone interact. energy: 1.345 local terms energy: -211.203784 where: bonds (distance) C4'-P energy: -32.552 bonds (distance) P-C4' energy: -44.120 flat angles C4'-P-C4' energy: -45.776 flat angles P-C4'-P energy: -34.162 tors. eta vs tors. theta energy: -54.594 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -750.351511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.351511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.411195 (E_RNA) where: Base-Base interactions energy: -535.049 where: short stacking energy: -213.772 Base-Backbone interact. energy: -0.414 local terms energy: -215.948760 where: bonds (distance) C4'-P energy: -39.473 bonds (distance) P-C4' energy: -41.084 flat angles C4'-P-C4' energy: -44.430 flat angles P-C4'-P energy: -31.005 tors. eta vs tors. theta energy: -59.957 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -739.341622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.341622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.863389 (E_RNA) where: Base-Base interactions energy: -524.079 where: short stacking energy: -213.209 Base-Backbone interact. energy: 0.052 local terms energy: -216.835776 where: bonds (distance) C4'-P energy: -40.726 bonds (distance) P-C4' energy: -43.172 flat angles C4'-P-C4' energy: -43.410 flat angles P-C4'-P energy: -30.984 tors. eta vs tors. theta energy: -58.543 Dist. restrs. and SS energy: 1.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -704.624989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.624989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.271578 (E_RNA) where: Base-Base interactions energy: -506.539 where: short stacking energy: -209.309 Base-Backbone interact. energy: 0.044 local terms energy: -198.776585 where: bonds (distance) C4'-P energy: -32.716 bonds (distance) P-C4' energy: -38.720 flat angles C4'-P-C4' energy: -43.004 flat angles P-C4'-P energy: -33.755 tors. eta vs tors. theta energy: -50.581 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -682.936232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.936232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.116941 (E_RNA) where: Base-Base interactions energy: -483.994 where: short stacking energy: -201.395 Base-Backbone interact. energy: -1.652 local terms energy: -197.470908 where: bonds (distance) C4'-P energy: -42.902 bonds (distance) P-C4' energy: -31.662 flat angles C4'-P-C4' energy: -45.262 flat angles P-C4'-P energy: -30.078 tors. eta vs tors. theta energy: -47.567 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -900.443342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.443342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.023532 (E_RNA) where: Base-Base interactions energy: -632.224 where: short stacking energy: -260.076 Base-Backbone interact. energy: 1.319 local terms energy: -270.118634 where: bonds (distance) C4'-P energy: -54.891 bonds (distance) P-C4' energy: -57.993 flat angles C4'-P-C4' energy: -57.825 flat angles P-C4'-P energy: -30.575 tors. eta vs tors. theta energy: -68.835 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -878.873193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.873193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.202466 (E_RNA) where: Base-Base interactions energy: -630.357 where: short stacking energy: -258.175 Base-Backbone interact. energy: 0.800 local terms energy: -249.645330 where: bonds (distance) C4'-P energy: -40.533 bonds (distance) P-C4' energy: -52.769 flat angles C4'-P-C4' energy: -53.971 flat angles P-C4'-P energy: -36.626 tors. eta vs tors. theta energy: -65.746 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -884.080888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.080888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.945980 (E_RNA) where: Base-Base interactions energy: -628.883 where: short stacking energy: -247.514 Base-Backbone interact. energy: -2.814 local terms energy: -253.248565 where: bonds (distance) C4'-P energy: -45.466 bonds (distance) P-C4' energy: -46.911 flat angles C4'-P-C4' energy: -59.112 flat angles P-C4'-P energy: -37.150 tors. eta vs tors. theta energy: -64.609 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -837.289545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.289545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.067716 (E_RNA) where: Base-Base interactions energy: -585.133 where: short stacking energy: -254.557 Base-Backbone interact. energy: -1.270 local terms energy: -251.665297 where: bonds (distance) C4'-P energy: -48.816 bonds (distance) P-C4' energy: -45.397 flat angles C4'-P-C4' energy: -56.823 flat angles P-C4'-P energy: -33.837 tors. eta vs tors. theta energy: -66.792 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -782.736558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.736558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.898570 (E_RNA) where: Base-Base interactions energy: -537.663 where: short stacking energy: -218.204 Base-Backbone interact. energy: -1.178 local terms energy: -245.057263 where: bonds (distance) C4'-P energy: -47.088 bonds (distance) P-C4' energy: -53.963 flat angles C4'-P-C4' energy: -50.652 flat angles P-C4'-P energy: -35.745 tors. eta vs tors. theta energy: -57.609 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -770.909888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.909888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.728397 (E_RNA) where: Base-Base interactions energy: -537.118 where: short stacking energy: -221.659 Base-Backbone interact. energy: -0.281 local terms energy: -234.329329 where: bonds (distance) C4'-P energy: -46.595 bonds (distance) P-C4' energy: -44.687 flat angles C4'-P-C4' energy: -50.858 flat angles P-C4'-P energy: -34.581 tors. eta vs tors. theta energy: -57.609 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -769.063468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.063468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.274678 (E_RNA) where: Base-Base interactions energy: -555.994 where: short stacking energy: -215.590 Base-Backbone interact. energy: -0.884 local terms energy: -213.397072 where: bonds (distance) C4'-P energy: -44.037 bonds (distance) P-C4' energy: -36.229 flat angles C4'-P-C4' energy: -48.271 flat angles P-C4'-P energy: -32.043 tors. eta vs tors. theta energy: -52.818 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -749.469009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.469009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.610099 (E_RNA) where: Base-Base interactions energy: -537.327 where: short stacking energy: -223.920 Base-Backbone interact. energy: -0.090 local terms energy: -213.193295 where: bonds (distance) C4'-P energy: -35.071 bonds (distance) P-C4' energy: -45.307 flat angles C4'-P-C4' energy: -50.393 flat angles P-C4'-P energy: -26.287 tors. eta vs tors. theta energy: -56.135 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -698.404944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.404944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.531384 (E_RNA) where: Base-Base interactions energy: -496.441 where: short stacking energy: -191.949 Base-Backbone interact. energy: -2.398 local terms energy: -200.692267 where: bonds (distance) C4'-P energy: -44.334 bonds (distance) P-C4' energy: -48.659 flat angles C4'-P-C4' energy: -44.661 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -43.264 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -684.703093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.703093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.446255 (E_RNA) where: Base-Base interactions energy: -512.201 where: short stacking energy: -202.992 Base-Backbone interact. energy: -0.329 local terms energy: -173.916999 where: bonds (distance) C4'-P energy: -16.038 bonds (distance) P-C4' energy: -37.429 flat angles C4'-P-C4' energy: -48.179 flat angles P-C4'-P energy: -14.238 tors. eta vs tors. theta energy: -58.033 Dist. restrs. and SS energy: 1.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -901.551854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.551854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.545837 (E_RNA) where: Base-Base interactions energy: -634.097 where: short stacking energy: -274.967 Base-Backbone interact. energy: -0.844 local terms energy: -268.605222 where: bonds (distance) C4'-P energy: -52.501 bonds (distance) P-C4' energy: -51.677 flat angles C4'-P-C4' energy: -61.302 flat angles P-C4'-P energy: -34.157 tors. eta vs tors. theta energy: -68.969 Dist. restrs. and SS energy: 1.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -857.638331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.638331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.606760 (E_RNA) where: Base-Base interactions energy: -622.765 where: short stacking energy: -232.745 Base-Backbone interact. energy: 1.668 local terms energy: -237.509728 where: bonds (distance) C4'-P energy: -45.641 bonds (distance) P-C4' energy: -39.756 flat angles C4'-P-C4' energy: -50.344 flat angles P-C4'-P energy: -38.486 tors. eta vs tors. theta energy: -63.283 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -883.167769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.167769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.498414 (E_RNA) where: Base-Base interactions energy: -632.466 where: short stacking energy: -249.029 Base-Backbone interact. energy: -0.780 local terms energy: -251.252157 where: bonds (distance) C4'-P energy: -39.898 bonds (distance) P-C4' energy: -46.048 flat angles C4'-P-C4' energy: -54.881 flat angles P-C4'-P energy: -42.632 tors. eta vs tors. theta energy: -67.793 Dist. restrs. and SS energy: 1.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -835.588813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.588813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.060541 (E_RNA) where: Base-Base interactions energy: -585.495 where: short stacking energy: -239.755 Base-Backbone interact. energy: -0.656 local terms energy: -250.909578 where: bonds (distance) C4'-P energy: -39.116 bonds (distance) P-C4' energy: -54.452 flat angles C4'-P-C4' energy: -50.885 flat angles P-C4'-P energy: -37.555 tors. eta vs tors. theta energy: -68.902 Dist. restrs. and SS energy: 1.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -802.008646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.008646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.610440 (E_RNA) where: Base-Base interactions energy: -574.150 where: short stacking energy: -249.471 Base-Backbone interact. energy: -0.704 local terms energy: -227.756338 where: bonds (distance) C4'-P energy: -45.923 bonds (distance) P-C4' energy: -38.635 flat angles C4'-P-C4' energy: -49.218 flat angles P-C4'-P energy: -34.162 tors. eta vs tors. theta energy: -59.817 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -751.106858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.106858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.110053 (E_RNA) where: Base-Base interactions energy: -533.220 where: short stacking energy: -199.437 Base-Backbone interact. energy: -0.599 local terms energy: -218.290872 where: bonds (distance) C4'-P energy: -39.331 bonds (distance) P-C4' energy: -43.999 flat angles C4'-P-C4' energy: -47.189 flat angles P-C4'-P energy: -37.034 tors. eta vs tors. theta energy: -50.738 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -748.631236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.631236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.550554 (E_RNA) where: Base-Base interactions energy: -534.476 where: short stacking energy: -225.757 Base-Backbone interact. energy: -0.614 local terms energy: -214.460161 where: bonds (distance) C4'-P energy: -40.673 bonds (distance) P-C4' energy: -39.690 flat angles C4'-P-C4' energy: -44.557 flat angles P-C4'-P energy: -31.394 tors. eta vs tors. theta energy: -58.146 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -745.638116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.638116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.730870 (E_RNA) where: Base-Base interactions energy: -520.182 where: short stacking energy: -205.164 Base-Backbone interact. energy: -0.728 local terms energy: -225.821165 where: bonds (distance) C4'-P energy: -47.454 bonds (distance) P-C4' energy: -47.754 flat angles C4'-P-C4' energy: -42.398 flat angles P-C4'-P energy: -35.139 tors. eta vs tors. theta energy: -53.076 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -706.927679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.927679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.114509 (E_RNA) where: Base-Base interactions energy: -499.125 where: short stacking energy: -204.091 Base-Backbone interact. energy: -0.960 local terms energy: -208.029744 where: bonds (distance) C4'-P energy: -40.831 bonds (distance) P-C4' energy: -44.322 flat angles C4'-P-C4' energy: -48.616 flat angles P-C4'-P energy: -30.760 tors. eta vs tors. theta energy: -43.500 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -658.460063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.460063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.122402 (E_RNA) where: Base-Base interactions energy: -472.759 where: short stacking energy: -181.399 Base-Backbone interact. energy: -1.066 local terms energy: -185.297909 where: bonds (distance) C4'-P energy: -36.211 bonds (distance) P-C4' energy: -37.916 flat angles C4'-P-C4' energy: -46.971 flat angles P-C4'-P energy: -26.278 tors. eta vs tors. theta energy: -37.923 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -909.748086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.748086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.499460 (E_RNA) where: Base-Base interactions energy: -646.771 where: short stacking energy: -267.827 Base-Backbone interact. energy: -0.930 local terms energy: -262.798414 where: bonds (distance) C4'-P energy: -49.474 bonds (distance) P-C4' energy: -51.016 flat angles C4'-P-C4' energy: -53.754 flat angles P-C4'-P energy: -35.864 tors. eta vs tors. theta energy: -72.690 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -884.737748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.737748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.922247 (E_RNA) where: Base-Base interactions energy: -638.800 where: short stacking energy: -259.892 Base-Backbone interact. energy: -1.142 local terms energy: -245.980470 where: bonds (distance) C4'-P energy: -47.765 bonds (distance) P-C4' energy: -50.111 flat angles C4'-P-C4' energy: -55.234 flat angles P-C4'-P energy: -28.675 tors. eta vs tors. theta energy: -64.195 Dist. restrs. and SS energy: 1.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -838.685268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.685268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.051164 (E_RNA) where: Base-Base interactions energy: -593.742 where: short stacking energy: -236.685 Base-Backbone interact. energy: -1.875 local terms energy: -243.434063 where: bonds (distance) C4'-P energy: -40.616 bonds (distance) P-C4' energy: -55.852 flat angles C4'-P-C4' energy: -54.967 flat angles P-C4'-P energy: -27.033 tors. eta vs tors. theta energy: -64.965 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -847.216914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.216914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.806499 (E_RNA) where: Base-Base interactions energy: -596.317 where: short stacking energy: -264.524 Base-Backbone interact. energy: -1.977 local terms energy: -250.512683 where: bonds (distance) C4'-P energy: -53.004 bonds (distance) P-C4' energy: -45.028 flat angles C4'-P-C4' energy: -51.764 flat angles P-C4'-P energy: -33.474 tors. eta vs tors. theta energy: -67.243 Dist. restrs. and SS energy: 1.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -790.597061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.597061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.342274 (E_RNA) where: Base-Base interactions energy: -565.834 where: short stacking energy: -222.821 Base-Backbone interact. energy: -1.137 local terms energy: -224.371574 where: bonds (distance) C4'-P energy: -41.865 bonds (distance) P-C4' energy: -37.630 flat angles C4'-P-C4' energy: -48.737 flat angles P-C4'-P energy: -38.062 tors. eta vs tors. theta energy: -58.078 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -797.207281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.207281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.339119 (E_RNA) where: Base-Base interactions energy: -566.049 where: short stacking energy: -228.280 Base-Backbone interact. energy: -1.071 local terms energy: -230.219070 where: bonds (distance) C4'-P energy: -38.349 bonds (distance) P-C4' energy: -43.806 flat angles C4'-P-C4' energy: -56.615 flat angles P-C4'-P energy: -37.440 tors. eta vs tors. theta energy: -54.009 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -750.604627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.604627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.558738 (E_RNA) where: Base-Base interactions energy: -537.914 where: short stacking energy: -221.878 Base-Backbone interact. energy: 2.255 local terms energy: -216.899779 where: bonds (distance) C4'-P energy: -34.720 bonds (distance) P-C4' energy: -43.329 flat angles C4'-P-C4' energy: -45.689 flat angles P-C4'-P energy: -33.147 tors. eta vs tors. theta energy: -60.014 Dist. restrs. and SS energy: 1.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -716.163492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.163492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.740279 (E_RNA) where: Base-Base interactions energy: -497.624 where: short stacking energy: -202.916 Base-Backbone interact. energy: -0.823 local terms energy: -220.294211 where: bonds (distance) C4'-P energy: -42.188 bonds (distance) P-C4' energy: -45.761 flat angles C4'-P-C4' energy: -52.998 flat angles P-C4'-P energy: -31.516 tors. eta vs tors. theta energy: -47.831 Dist. restrs. and SS energy: 2.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -713.303466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.303466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.461441 (E_RNA) where: Base-Base interactions energy: -516.710 where: short stacking energy: -216.527 Base-Backbone interact. energy: -2.283 local terms energy: -194.467634 where: bonds (distance) C4'-P energy: -40.964 bonds (distance) P-C4' energy: -36.340 flat angles C4'-P-C4' energy: -37.039 flat angles P-C4'-P energy: -29.671 tors. eta vs tors. theta energy: -50.455 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -666.724372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.724372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.555899 (E_RNA) where: Base-Base interactions energy: -477.857 where: short stacking energy: -202.250 Base-Backbone interact. energy: -0.753 local terms energy: -188.946112 where: bonds (distance) C4'-P energy: -37.618 bonds (distance) P-C4' energy: -37.006 flat angles C4'-P-C4' energy: -38.069 flat angles P-C4'-P energy: -29.559 tors. eta vs tors. theta energy: -46.695 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -921.168532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.168532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.689883 (E_RNA) where: Base-Base interactions energy: -661.266 where: short stacking energy: -262.660 Base-Backbone interact. energy: -2.389 local terms energy: -259.035560 where: bonds (distance) C4'-P energy: -41.994 bonds (distance) P-C4' energy: -50.555 flat angles C4'-P-C4' energy: -53.936 flat angles P-C4'-P energy: -39.593 tors. eta vs tors. theta energy: -72.958 Dist. restrs. and SS energy: 1.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -884.074964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.074964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.475780 (E_RNA) where: Base-Base interactions energy: -624.561 where: short stacking energy: -265.867 Base-Backbone interact. energy: 0.018 local terms energy: -260.932672 where: bonds (distance) C4'-P energy: -49.594 bonds (distance) P-C4' energy: -46.793 flat angles C4'-P-C4' energy: -51.279 flat angles P-C4'-P energy: -42.117 tors. eta vs tors. theta energy: -71.150 Dist. restrs. and SS energy: 1.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -840.683950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.683950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.619359 (E_RNA) where: Base-Base interactions energy: -589.565 where: short stacking energy: -247.154 Base-Backbone interact. energy: -0.538 local terms energy: -251.516334 where: bonds (distance) C4'-P energy: -45.745 bonds (distance) P-C4' energy: -51.509 flat angles C4'-P-C4' energy: -57.296 flat angles P-C4'-P energy: -30.383 tors. eta vs tors. theta energy: -66.583 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -838.841527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.841527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.020756 (E_RNA) where: Base-Base interactions energy: -590.383 where: short stacking energy: -236.668 Base-Backbone interact. energy: -0.740 local terms energy: -248.897713 where: bonds (distance) C4'-P energy: -48.927 bonds (distance) P-C4' energy: -48.177 flat angles C4'-P-C4' energy: -54.428 flat angles P-C4'-P energy: -29.489 tors. eta vs tors. theta energy: -67.877 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -813.847920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.847920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.307412 (E_RNA) where: Base-Base interactions energy: -572.914 where: short stacking energy: -232.309 Base-Backbone interact. energy: -0.083 local terms energy: -241.310744 where: bonds (distance) C4'-P energy: -42.983 bonds (distance) P-C4' energy: -45.625 flat angles C4'-P-C4' energy: -54.220 flat angles P-C4'-P energy: -40.996 tors. eta vs tors. theta energy: -57.487 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -759.610378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.610378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.367969 (E_RNA) where: Base-Base interactions energy: -535.274 where: short stacking energy: -212.561 Base-Backbone interact. energy: -0.974 local terms energy: -224.119434 where: bonds (distance) C4'-P energy: -45.996 bonds (distance) P-C4' energy: -47.552 flat angles C4'-P-C4' energy: -47.359 flat angles P-C4'-P energy: -32.544 tors. eta vs tors. theta energy: -50.668 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -765.087447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.087447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.328562 (E_RNA) where: Base-Base interactions energy: -544.338 where: short stacking energy: -240.239 Base-Backbone interact. energy: -0.139 local terms energy: -222.851149 where: bonds (distance) C4'-P energy: -40.258 bonds (distance) P-C4' energy: -39.344 flat angles C4'-P-C4' energy: -49.893 flat angles P-C4'-P energy: -30.322 tors. eta vs tors. theta energy: -63.034 Dist. restrs. and SS energy: 2.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -733.739008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.739008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.096407 (E_RNA) where: Base-Base interactions energy: -517.884 where: short stacking energy: -196.920 Base-Backbone interact. energy: -1.204 local terms energy: -217.007965 where: bonds (distance) C4'-P energy: -38.759 bonds (distance) P-C4' energy: -45.116 flat angles C4'-P-C4' energy: -45.925 flat angles P-C4'-P energy: -34.247 tors. eta vs tors. theta energy: -52.961 Dist. restrs. and SS energy: 2.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -704.989324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.989324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.775703 (E_RNA) where: Base-Base interactions energy: -503.745 where: short stacking energy: -196.486 Base-Backbone interact. energy: -1.578 local terms energy: -200.452617 where: bonds (distance) C4'-P energy: -33.470 bonds (distance) P-C4' energy: -38.239 flat angles C4'-P-C4' energy: -50.507 flat angles P-C4'-P energy: -26.571 tors. eta vs tors. theta energy: -51.666 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -677.523653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.523653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.162285 (E_RNA) where: Base-Base interactions energy: -503.639 where: short stacking energy: -211.381 Base-Backbone interact. energy: -0.906 local terms energy: -174.617035 where: bonds (distance) C4'-P energy: -33.913 bonds (distance) P-C4' energy: -31.878 flat angles C4'-P-C4' energy: -37.018 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -47.412 Dist. restrs. and SS energy: 1.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -912.868923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.868923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.527121 (E_RNA) where: Base-Base interactions energy: -644.759 where: short stacking energy: -260.067 Base-Backbone interact. energy: -1.707 local terms energy: -267.060938 where: bonds (distance) C4'-P energy: -51.404 bonds (distance) P-C4' energy: -50.762 flat angles C4'-P-C4' energy: -55.762 flat angles P-C4'-P energy: -42.080 tors. eta vs tors. theta energy: -67.053 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -891.808198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.808198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.307563 (E_RNA) where: Base-Base interactions energy: -631.512 where: short stacking energy: -248.812 Base-Backbone interact. energy: -0.898 local terms energy: -259.897567 where: bonds (distance) C4'-P energy: -48.719 bonds (distance) P-C4' energy: -46.167 flat angles C4'-P-C4' energy: -54.378 flat angles P-C4'-P energy: -38.002 tors. eta vs tors. theta energy: -72.631 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -887.658551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.658551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.851518 (E_RNA) where: Base-Base interactions energy: -616.514 where: short stacking energy: -260.640 Base-Backbone interact. energy: -1.299 local terms energy: -271.038513 where: bonds (distance) C4'-P energy: -44.043 bonds (distance) P-C4' energy: -50.648 flat angles C4'-P-C4' energy: -60.367 flat angles P-C4'-P energy: -44.537 tors. eta vs tors. theta energy: -71.444 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -839.783964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.783964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.114219 (E_RNA) where: Base-Base interactions energy: -591.032 where: short stacking energy: -240.317 Base-Backbone interact. energy: -2.919 local terms energy: -246.162526 where: bonds (distance) C4'-P energy: -54.544 bonds (distance) P-C4' energy: -48.363 flat angles C4'-P-C4' energy: -48.437 flat angles P-C4'-P energy: -30.444 tors. eta vs tors. theta energy: -64.374 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -794.064402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.064402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.624237 (E_RNA) where: Base-Base interactions energy: -559.743 where: short stacking energy: -215.381 Base-Backbone interact. energy: -0.664 local terms energy: -234.217621 where: bonds (distance) C4'-P energy: -48.780 bonds (distance) P-C4' energy: -50.464 flat angles C4'-P-C4' energy: -54.192 flat angles P-C4'-P energy: -26.761 tors. eta vs tors. theta energy: -54.021 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -742.558298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.558298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.118352 (E_RNA) where: Base-Base interactions energy: -529.817 where: short stacking energy: -208.680 Base-Backbone interact. energy: -1.398 local terms energy: -211.903418 where: bonds (distance) C4'-P energy: -40.349 bonds (distance) P-C4' energy: -48.433 flat angles C4'-P-C4' energy: -40.710 flat angles P-C4'-P energy: -33.313 tors. eta vs tors. theta energy: -49.098 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -726.528445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.528445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.930204 (E_RNA) where: Base-Base interactions energy: -510.165 where: short stacking energy: -197.592 Base-Backbone interact. energy: -0.621 local terms energy: -216.143843 where: bonds (distance) C4'-P energy: -45.929 bonds (distance) P-C4' energy: -39.481 flat angles C4'-P-C4' energy: -48.769 flat angles P-C4'-P energy: -34.318 tors. eta vs tors. theta energy: -47.647 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -734.670433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.670433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.689229 (E_RNA) where: Base-Base interactions energy: -509.670 where: short stacking energy: -197.320 Base-Backbone interact. energy: -1.428 local terms energy: -224.591218 where: bonds (distance) C4'-P energy: -44.777 bonds (distance) P-C4' energy: -48.139 flat angles C4'-P-C4' energy: -47.083 flat angles P-C4'-P energy: -29.699 tors. eta vs tors. theta energy: -54.894 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -726.868018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.868018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.763655 (E_RNA) where: Base-Base interactions energy: -528.603 where: short stacking energy: -208.212 Base-Backbone interact. energy: 3.949 local terms energy: -204.109658 where: bonds (distance) C4'-P energy: -36.817 bonds (distance) P-C4' energy: -36.285 flat angles C4'-P-C4' energy: -43.510 flat angles P-C4'-P energy: -27.697 tors. eta vs tors. theta energy: -59.802 Dist. restrs. and SS energy: 1.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -655.476792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.476792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.804599 (E_RNA) where: Base-Base interactions energy: -476.244 where: short stacking energy: -188.686 Base-Backbone interact. energy: -1.085 local terms energy: -178.475895 where: bonds (distance) C4'-P energy: -31.583 bonds (distance) P-C4' energy: -41.832 flat angles C4'-P-C4' energy: -47.724 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -39.580 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -906.420254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.420254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.711063 (E_RNA) where: Base-Base interactions energy: -646.737 where: short stacking energy: -262.396 Base-Backbone interact. energy: -2.608 local terms energy: -257.366439 where: bonds (distance) C4'-P energy: -46.896 bonds (distance) P-C4' energy: -50.569 flat angles C4'-P-C4' energy: -54.246 flat angles P-C4'-P energy: -40.865 tors. eta vs tors. theta energy: -64.791 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -868.326063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.326063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.021745 (E_RNA) where: Base-Base interactions energy: -625.077 where: short stacking energy: -260.202 Base-Backbone interact. energy: 0.592 local terms energy: -244.536686 where: bonds (distance) C4'-P energy: -49.666 bonds (distance) P-C4' energy: -47.093 flat angles C4'-P-C4' energy: -46.602 flat angles P-C4'-P energy: -31.066 tors. eta vs tors. theta energy: -70.110 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -874.084468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.084468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.249449 (E_RNA) where: Base-Base interactions energy: -619.840 where: short stacking energy: -259.644 Base-Backbone interact. energy: 0.029 local terms energy: -255.437568 where: bonds (distance) C4'-P energy: -50.020 bonds (distance) P-C4' energy: -46.674 flat angles C4'-P-C4' energy: -53.100 flat angles P-C4'-P energy: -33.714 tors. eta vs tors. theta energy: -71.930 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -840.659082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.659082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.000748 (E_RNA) where: Base-Base interactions energy: -587.736 where: short stacking energy: -236.846 Base-Backbone interact. energy: 1.883 local terms energy: -255.148249 where: bonds (distance) C4'-P energy: -47.938 bonds (distance) P-C4' energy: -51.013 flat angles C4'-P-C4' energy: -56.957 flat angles P-C4'-P energy: -32.600 tors. eta vs tors. theta energy: -66.641 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -772.643880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.643880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.276109 (E_RNA) where: Base-Base interactions energy: -551.028 where: short stacking energy: -210.622 Base-Backbone interact. energy: 0.285 local terms energy: -222.532445 where: bonds (distance) C4'-P energy: -43.127 bonds (distance) P-C4' energy: -47.053 flat angles C4'-P-C4' energy: -46.523 flat angles P-C4'-P energy: -33.121 tors. eta vs tors. theta energy: -52.708 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -793.282685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.282685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.021523 (E_RNA) where: Base-Base interactions energy: -568.658 where: short stacking energy: -233.718 Base-Backbone interact. energy: -0.445 local terms energy: -224.918775 where: bonds (distance) C4'-P energy: -49.023 bonds (distance) P-C4' energy: -33.377 flat angles C4'-P-C4' energy: -47.751 flat angles P-C4'-P energy: -39.427 tors. eta vs tors. theta energy: -55.341 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -755.999126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.999126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.730211 (E_RNA) where: Base-Base interactions energy: -522.761 where: short stacking energy: -224.461 Base-Backbone interact. energy: -1.564 local terms energy: -232.404815 where: bonds (distance) C4'-P energy: -45.661 bonds (distance) P-C4' energy: -48.208 flat angles C4'-P-C4' energy: -50.936 flat angles P-C4'-P energy: -27.007 tors. eta vs tors. theta energy: -60.594 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -701.275146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.275146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.586253 (E_RNA) where: Base-Base interactions energy: -498.323 where: short stacking energy: -204.874 Base-Backbone interact. energy: -0.943 local terms energy: -202.319958 where: bonds (distance) C4'-P energy: -44.078 bonds (distance) P-C4' energy: -42.946 flat angles C4'-P-C4' energy: -42.257 flat angles P-C4'-P energy: -28.984 tors. eta vs tors. theta energy: -44.054 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -762.229579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.229579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.874577 (E_RNA) where: Base-Base interactions energy: -536.915 where: short stacking energy: -225.550 Base-Backbone interact. energy: -1.643 local terms energy: -225.316793 where: bonds (distance) C4'-P energy: -42.083 bonds (distance) P-C4' energy: -52.261 flat angles C4'-P-C4' energy: -45.383 flat angles P-C4'-P energy: -32.281 tors. eta vs tors. theta energy: -53.309 Dist. restrs. and SS energy: 1.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -668.638777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.638777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.066849 (E_RNA) where: Base-Base interactions energy: -478.475 where: short stacking energy: -191.371 Base-Backbone interact. energy: -0.815 local terms energy: -189.776390 where: bonds (distance) C4'-P energy: -39.154 bonds (distance) P-C4' energy: -43.861 flat angles C4'-P-C4' energy: -41.131 flat angles P-C4'-P energy: -26.509 tors. eta vs tors. theta energy: -39.121 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -895.484635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.484635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.729781 (E_RNA) where: Base-Base interactions energy: -643.579 where: short stacking energy: -262.130 Base-Backbone interact. energy: -0.884 local terms energy: -251.266518 where: bonds (distance) C4'-P energy: -47.492 bonds (distance) P-C4' energy: -52.345 flat angles C4'-P-C4' energy: -54.808 flat angles P-C4'-P energy: -35.897 tors. eta vs tors. theta energy: -60.725 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -881.605404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.605404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.593712 (E_RNA) where: Base-Base interactions energy: -645.103 where: short stacking energy: -251.026 Base-Backbone interact. energy: -0.177 local terms energy: -237.313620 where: bonds (distance) C4'-P energy: -37.102 bonds (distance) P-C4' energy: -47.509 flat angles C4'-P-C4' energy: -50.919 flat angles P-C4'-P energy: -36.278 tors. eta vs tors. theta energy: -65.505 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -859.912247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.912247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.392295 (E_RNA) where: Base-Base interactions energy: -604.419 where: short stacking energy: -236.196 Base-Backbone interact. energy: -2.708 local terms energy: -253.265432 where: bonds (distance) C4'-P energy: -50.089 bonds (distance) P-C4' energy: -45.371 flat angles C4'-P-C4' energy: -53.285 flat angles P-C4'-P energy: -40.172 tors. eta vs tors. theta energy: -64.349 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -840.283320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.283320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.739328 (E_RNA) where: Base-Base interactions energy: -602.350 where: short stacking energy: -242.025 Base-Backbone interact. energy: -2.485 local terms energy: -236.904654 where: bonds (distance) C4'-P energy: -46.663 bonds (distance) P-C4' energy: -39.091 flat angles C4'-P-C4' energy: -54.082 flat angles P-C4'-P energy: -34.287 tors. eta vs tors. theta energy: -62.782 Dist. restrs. and SS energy: 1.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -799.800844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.800844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.476697 (E_RNA) where: Base-Base interactions energy: -589.229 where: short stacking energy: -226.838 Base-Backbone interact. energy: -1.036 local terms energy: -210.211365 where: bonds (distance) C4'-P energy: -31.613 bonds (distance) P-C4' energy: -44.531 flat angles C4'-P-C4' energy: -47.061 flat angles P-C4'-P energy: -34.054 tors. eta vs tors. theta energy: -52.952 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -776.715081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.715081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.527274 (E_RNA) where: Base-Base interactions energy: -556.229 where: short stacking energy: -225.502 Base-Backbone interact. energy: 0.159 local terms energy: -221.457416 where: bonds (distance) C4'-P energy: -48.565 bonds (distance) P-C4' energy: -41.408 flat angles C4'-P-C4' energy: -43.538 flat angles P-C4'-P energy: -37.030 tors. eta vs tors. theta energy: -50.917 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -737.058006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.058006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.331183 (E_RNA) where: Base-Base interactions energy: -529.004 where: short stacking energy: -217.068 Base-Backbone interact. energy: -0.759 local terms energy: -208.568662 where: bonds (distance) C4'-P energy: -50.096 bonds (distance) P-C4' energy: -44.555 flat angles C4'-P-C4' energy: -44.788 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -46.057 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -725.466983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.466983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.526361 (E_RNA) where: Base-Base interactions energy: -534.793 where: short stacking energy: -191.696 Base-Backbone interact. energy: -0.077 local terms energy: -191.655807 where: bonds (distance) C4'-P energy: -37.677 bonds (distance) P-C4' energy: -41.276 flat angles C4'-P-C4' energy: -49.466 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -44.557 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -698.274925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.274925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.568363 (E_RNA) where: Base-Base interactions energy: -499.137 where: short stacking energy: -191.883 Base-Backbone interact. energy: 0.204 local terms energy: -200.635474 where: bonds (distance) C4'-P energy: -36.000 bonds (distance) P-C4' energy: -40.877 flat angles C4'-P-C4' energy: -40.414 flat angles P-C4'-P energy: -40.413 tors. eta vs tors. theta energy: -42.933 Dist. restrs. and SS energy: 1.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -666.948516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.948516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.340580 (E_RNA) where: Base-Base interactions energy: -481.788 where: short stacking energy: -185.739 Base-Backbone interact. energy: -0.950 local terms energy: -184.602582 where: bonds (distance) C4'-P energy: -34.426 bonds (distance) P-C4' energy: -47.936 flat angles C4'-P-C4' energy: -37.520 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -41.971 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -912.500773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.500773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.788787 (E_RNA) where: Base-Base interactions energy: -657.951 where: short stacking energy: -263.641 Base-Backbone interact. energy: 1.735 local terms energy: -256.572787 where: bonds (distance) C4'-P energy: -48.868 bonds (distance) P-C4' energy: -54.492 flat angles C4'-P-C4' energy: -52.026 flat angles P-C4'-P energy: -34.564 tors. eta vs tors. theta energy: -66.623 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -901.009262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.009262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.685519 (E_RNA) where: Base-Base interactions energy: -638.094 where: short stacking energy: -270.940 Base-Backbone interact. energy: -0.802 local terms energy: -262.789888 where: bonds (distance) C4'-P energy: -45.066 bonds (distance) P-C4' energy: -55.048 flat angles C4'-P-C4' energy: -51.329 flat angles P-C4'-P energy: -41.758 tors. eta vs tors. theta energy: -69.588 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -869.452341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.452341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.060311 (E_RNA) where: Base-Base interactions energy: -617.489 where: short stacking energy: -248.060 Base-Backbone interact. energy: -1.570 local terms energy: -252.000953 where: bonds (distance) C4'-P energy: -35.567 bonds (distance) P-C4' energy: -53.070 flat angles C4'-P-C4' energy: -57.750 flat angles P-C4'-P energy: -34.563 tors. eta vs tors. theta energy: -71.051 Dist. restrs. and SS energy: 1.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -849.722504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.722504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.907907 (E_RNA) where: Base-Base interactions energy: -597.997 where: short stacking energy: -251.917 Base-Backbone interact. energy: -0.149 local terms energy: -252.761957 where: bonds (distance) C4'-P energy: -48.046 bonds (distance) P-C4' energy: -49.778 flat angles C4'-P-C4' energy: -50.227 flat angles P-C4'-P energy: -37.182 tors. eta vs tors. theta energy: -67.529 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -790.965113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.965113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.772715 (E_RNA) where: Base-Base interactions energy: -556.920 where: short stacking energy: -219.039 Base-Backbone interact. energy: -1.074 local terms energy: -233.779254 where: bonds (distance) C4'-P energy: -47.192 bonds (distance) P-C4' energy: -43.920 flat angles C4'-P-C4' energy: -50.433 flat angles P-C4'-P energy: -41.759 tors. eta vs tors. theta energy: -50.476 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -810.753113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.753113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.333434 (E_RNA) where: Base-Base interactions energy: -579.245 where: short stacking energy: -240.339 Base-Backbone interact. energy: 1.204 local terms energy: -233.292981 where: bonds (distance) C4'-P energy: -40.975 bonds (distance) P-C4' energy: -39.080 flat angles C4'-P-C4' energy: -53.708 flat angles P-C4'-P energy: -27.675 tors. eta vs tors. theta energy: -71.856 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -739.571026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.571026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.211061 (E_RNA) where: Base-Base interactions energy: -513.561 where: short stacking energy: -210.056 Base-Backbone interact. energy: -0.678 local terms energy: -225.972039 where: bonds (distance) C4'-P energy: -50.505 bonds (distance) P-C4' energy: -43.951 flat angles C4'-P-C4' energy: -47.414 flat angles P-C4'-P energy: -31.908 tors. eta vs tors. theta energy: -52.194 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -711.604360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.604360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.021644 (E_RNA) where: Base-Base interactions energy: -506.305 where: short stacking energy: -203.092 Base-Backbone interact. energy: -1.046 local terms energy: -204.670302 where: bonds (distance) C4'-P energy: -42.763 bonds (distance) P-C4' energy: -42.999 flat angles C4'-P-C4' energy: -44.640 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -49.293 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -670.089891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.089891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.517867 (E_RNA) where: Base-Base interactions energy: -487.842 where: short stacking energy: -194.861 Base-Backbone interact. energy: -0.405 local terms energy: -182.271084 where: bonds (distance) C4'-P energy: -41.076 bonds (distance) P-C4' energy: -38.588 flat angles C4'-P-C4' energy: -46.765 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -32.951 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -698.147027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.147027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.147534 (E_RNA) where: Base-Base interactions energy: -496.332 where: short stacking energy: -211.824 Base-Backbone interact. energy: -0.359 local terms energy: -202.456641 where: bonds (distance) C4'-P energy: -40.867 bonds (distance) P-C4' energy: -32.284 flat angles C4'-P-C4' energy: -46.614 flat angles P-C4'-P energy: -26.788 tors. eta vs tors. theta energy: -55.904 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -901.653854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.653854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.917931 (E_RNA) where: Base-Base interactions energy: -646.995 where: short stacking energy: -257.579 Base-Backbone interact. energy: -2.946 local terms energy: -251.976944 where: bonds (distance) C4'-P energy: -43.355 bonds (distance) P-C4' energy: -51.200 flat angles C4'-P-C4' energy: -58.398 flat angles P-C4'-P energy: -32.696 tors. eta vs tors. theta energy: -66.329 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -877.254889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.254889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.745513 (E_RNA) where: Base-Base interactions energy: -627.937 where: short stacking energy: -252.296 Base-Backbone interact. energy: -0.680 local terms energy: -249.128983 where: bonds (distance) C4'-P energy: -47.861 bonds (distance) P-C4' energy: -46.236 flat angles C4'-P-C4' energy: -56.659 flat angles P-C4'-P energy: -29.555 tors. eta vs tors. theta energy: -68.818 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -842.840217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.840217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.162829 (E_RNA) where: Base-Base interactions energy: -591.964 where: short stacking energy: -235.683 Base-Backbone interact. energy: -1.695 local terms energy: -250.503736 where: bonds (distance) C4'-P energy: -48.391 bonds (distance) P-C4' energy: -51.612 flat angles C4'-P-C4' energy: -51.781 flat angles P-C4'-P energy: -29.652 tors. eta vs tors. theta energy: -69.068 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -850.745857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.745857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.070695 (E_RNA) where: Base-Base interactions energy: -608.170 where: short stacking energy: -260.622 Base-Backbone interact. energy: -1.656 local terms energy: -241.244352 where: bonds (distance) C4'-P energy: -43.399 bonds (distance) P-C4' energy: -38.567 flat angles C4'-P-C4' energy: -59.579 flat angles P-C4'-P energy: -28.656 tors. eta vs tors. theta energy: -71.044 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -791.001286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.001286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.144205 (E_RNA) where: Base-Base interactions energy: -583.436 where: short stacking energy: -220.368 Base-Backbone interact. energy: -0.830 local terms energy: -206.878068 where: bonds (distance) C4'-P energy: -34.752 bonds (distance) P-C4' energy: -42.315 flat angles C4'-P-C4' energy: -52.228 flat angles P-C4'-P energy: -26.440 tors. eta vs tors. theta energy: -51.144 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -807.080557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.080557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.314915 (E_RNA) where: Base-Base interactions energy: -587.038 where: short stacking energy: -229.547 Base-Backbone interact. energy: 0.311 local terms energy: -220.588108 where: bonds (distance) C4'-P energy: -40.997 bonds (distance) P-C4' energy: -49.642 flat angles C4'-P-C4' energy: -41.781 flat angles P-C4'-P energy: -31.979 tors. eta vs tors. theta energy: -56.189 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -755.514646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.514646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.040631 (E_RNA) where: Base-Base interactions energy: -539.514 where: short stacking energy: -222.702 Base-Backbone interact. energy: -0.808 local terms energy: -216.718656 where: bonds (distance) C4'-P energy: -31.422 bonds (distance) P-C4' energy: -40.445 flat angles C4'-P-C4' energy: -52.714 flat angles P-C4'-P energy: -37.043 tors. eta vs tors. theta energy: -55.095 Dist. restrs. and SS energy: 1.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -707.387036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.387036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.224825 (E_RNA) where: Base-Base interactions energy: -495.756 where: short stacking energy: -201.234 Base-Backbone interact. energy: -1.023 local terms energy: -211.445653 where: bonds (distance) C4'-P energy: -46.337 bonds (distance) P-C4' energy: -38.497 flat angles C4'-P-C4' energy: -49.226 flat angles P-C4'-P energy: -24.321 tors. eta vs tors. theta energy: -53.065 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -667.620221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.620221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.969231 (E_RNA) where: Base-Base interactions energy: -475.913 where: short stacking energy: -180.858 Base-Backbone interact. energy: -1.421 local terms energy: -191.635186 where: bonds (distance) C4'-P energy: -35.899 bonds (distance) P-C4' energy: -37.678 flat angles C4'-P-C4' energy: -39.494 flat angles P-C4'-P energy: -39.763 tors. eta vs tors. theta energy: -38.802 Dist. restrs. and SS energy: 1.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -687.548028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.548028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.693300 (E_RNA) where: Base-Base interactions energy: -496.964 where: short stacking energy: -201.896 Base-Backbone interact. energy: 0.937 local terms energy: -192.666722 where: bonds (distance) C4'-P energy: -39.294 bonds (distance) P-C4' energy: -33.115 flat angles C4'-P-C4' energy: -50.443 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -46.789 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -923.519244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.519244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.561257 (E_RNA) where: Base-Base interactions energy: -650.038 where: short stacking energy: -272.341 Base-Backbone interact. energy: -0.612 local terms energy: -273.911371 where: bonds (distance) C4'-P energy: -57.564 bonds (distance) P-C4' energy: -53.734 flat angles C4'-P-C4' energy: -55.894 flat angles P-C4'-P energy: -33.115 tors. eta vs tors. theta energy: -73.604 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -909.112540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.112540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.940932 (E_RNA) where: Base-Base interactions energy: -644.729 where: short stacking energy: -246.159 Base-Backbone interact. energy: -0.150 local terms energy: -265.061859 where: bonds (distance) C4'-P energy: -47.451 bonds (distance) P-C4' energy: -55.508 flat angles C4'-P-C4' energy: -57.986 flat angles P-C4'-P energy: -40.373 tors. eta vs tors. theta energy: -63.744 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -844.396421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.396421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.783816 (E_RNA) where: Base-Base interactions energy: -599.058 where: short stacking energy: -239.467 Base-Backbone interact. energy: -1.770 local terms energy: -244.955675 where: bonds (distance) C4'-P energy: -47.732 bonds (distance) P-C4' energy: -49.876 flat angles C4'-P-C4' energy: -49.553 flat angles P-C4'-P energy: -32.436 tors. eta vs tors. theta energy: -65.358 Dist. restrs. and SS energy: 1.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -827.441172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.441172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.012952 (E_RNA) where: Base-Base interactions energy: -574.197 where: short stacking energy: -233.735 Base-Backbone interact. energy: -0.455 local terms energy: -253.361136 where: bonds (distance) C4'-P energy: -48.565 bonds (distance) P-C4' energy: -49.890 flat angles C4'-P-C4' energy: -54.957 flat angles P-C4'-P energy: -39.346 tors. eta vs tors. theta energy: -60.603 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -783.054797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.054797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.768243 (E_RNA) where: Base-Base interactions energy: -567.406 where: short stacking energy: -218.907 Base-Backbone interact. energy: -0.759 local terms energy: -216.602579 where: bonds (distance) C4'-P energy: -44.740 bonds (distance) P-C4' energy: -39.919 flat angles C4'-P-C4' energy: -52.722 flat angles P-C4'-P energy: -30.968 tors. eta vs tors. theta energy: -48.252 Dist. restrs. and SS energy: 1.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -746.733594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.733594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.356153 (E_RNA) where: Base-Base interactions energy: -531.164 where: short stacking energy: -231.502 Base-Backbone interact. energy: -2.107 local terms energy: -214.085421 where: bonds (distance) C4'-P energy: -39.564 bonds (distance) P-C4' energy: -40.018 flat angles C4'-P-C4' energy: -46.626 flat angles P-C4'-P energy: -31.060 tors. eta vs tors. theta energy: -56.817 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -750.108720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.108720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.986770 (E_RNA) where: Base-Base interactions energy: -548.175 where: short stacking energy: -232.628 Base-Backbone interact. energy: 0.012 local terms energy: -202.824209 where: bonds (distance) C4'-P energy: -36.666 bonds (distance) P-C4' energy: -34.335 flat angles C4'-P-C4' energy: -42.612 flat angles P-C4'-P energy: -31.964 tors. eta vs tors. theta energy: -57.248 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -749.669789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.669789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.205342 (E_RNA) where: Base-Base interactions energy: -534.606 where: short stacking energy: -210.573 Base-Backbone interact. energy: -0.692 local terms energy: -215.908029 where: bonds (distance) C4'-P energy: -45.618 bonds (distance) P-C4' energy: -46.976 flat angles C4'-P-C4' energy: -42.138 flat angles P-C4'-P energy: -35.153 tors. eta vs tors. theta energy: -46.024 Dist. restrs. and SS energy: 1.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -691.893258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.893258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.924581 (E_RNA) where: Base-Base interactions energy: -496.406 where: short stacking energy: -200.271 Base-Backbone interact. energy: 1.469 local terms energy: -197.987630 where: bonds (distance) C4'-P energy: -41.355 bonds (distance) P-C4' energy: -32.710 flat angles C4'-P-C4' energy: -37.526 flat angles P-C4'-P energy: -38.997 tors. eta vs tors. theta energy: -47.401 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -659.420842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.420842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.805132 (E_RNA) where: Base-Base interactions energy: -449.953 where: short stacking energy: -183.585 Base-Backbone interact. energy: -1.975 local terms energy: -208.877568 where: bonds (distance) C4'-P energy: -34.759 bonds (distance) P-C4' energy: -42.503 flat angles C4'-P-C4' energy: -48.536 flat angles P-C4'-P energy: -31.406 tors. eta vs tors. theta energy: -51.673 Dist. restrs. and SS energy: 1.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -910.357253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.357253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.649520 (E_RNA) where: Base-Base interactions energy: -651.408 where: short stacking energy: -264.338 Base-Backbone interact. energy: -1.926 local terms energy: -258.315628 where: bonds (distance) C4'-P energy: -50.559 bonds (distance) P-C4' energy: -52.311 flat angles C4'-P-C4' energy: -52.643 flat angles P-C4'-P energy: -30.245 tors. eta vs tors. theta energy: -72.558 Dist. restrs. and SS energy: 1.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -890.875095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.875095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.017861 (E_RNA) where: Base-Base interactions energy: -632.739 where: short stacking energy: -265.807 Base-Backbone interact. energy: -1.682 local terms energy: -256.596627 where: bonds (distance) C4'-P energy: -54.069 bonds (distance) P-C4' energy: -44.863 flat angles C4'-P-C4' energy: -60.162 flat angles P-C4'-P energy: -34.884 tors. eta vs tors. theta energy: -62.618 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -850.875686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.875686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.797509 (E_RNA) where: Base-Base interactions energy: -601.520 where: short stacking energy: -255.702 Base-Backbone interact. energy: -0.879 local terms energy: -249.399143 where: bonds (distance) C4'-P energy: -38.927 bonds (distance) P-C4' energy: -47.822 flat angles C4'-P-C4' energy: -57.661 flat angles P-C4'-P energy: -35.774 tors. eta vs tors. theta energy: -69.215 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -821.938166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.938166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.523212 (E_RNA) where: Base-Base interactions energy: -586.203 where: short stacking energy: -245.830 Base-Backbone interact. energy: -0.265 local terms energy: -236.055444 where: bonds (distance) C4'-P energy: -37.203 bonds (distance) P-C4' energy: -47.513 flat angles C4'-P-C4' energy: -53.439 flat angles P-C4'-P energy: -34.846 tors. eta vs tors. theta energy: -63.054 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -811.460805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.460805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.618682 (E_RNA) where: Base-Base interactions energy: -578.075 where: short stacking energy: -238.169 Base-Backbone interact. energy: -3.584 local terms energy: -230.959751 where: bonds (distance) C4'-P energy: -40.074 bonds (distance) P-C4' energy: -43.558 flat angles C4'-P-C4' energy: -52.532 flat angles P-C4'-P energy: -30.476 tors. eta vs tors. theta energy: -64.320 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -766.303959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.303959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.440919 (E_RNA) where: Base-Base interactions energy: -544.914 where: short stacking energy: -213.959 Base-Backbone interact. energy: 0.873 local terms energy: -223.399906 where: bonds (distance) C4'-P energy: -40.235 bonds (distance) P-C4' energy: -38.418 flat angles C4'-P-C4' energy: -49.675 flat angles P-C4'-P energy: -37.264 tors. eta vs tors. theta energy: -57.808 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -735.887155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.887155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.521113 (E_RNA) where: Base-Base interactions energy: -524.633 where: short stacking energy: -198.137 Base-Backbone interact. energy: -1.654 local terms energy: -210.233354 where: bonds (distance) C4'-P energy: -38.304 bonds (distance) P-C4' energy: -45.668 flat angles C4'-P-C4' energy: -46.801 flat angles P-C4'-P energy: -34.793 tors. eta vs tors. theta energy: -44.667 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -727.402122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.402122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.762082 (E_RNA) where: Base-Base interactions energy: -505.657 where: short stacking energy: -215.576 Base-Backbone interact. energy: -1.285 local terms energy: -221.819906 where: bonds (distance) C4'-P energy: -45.466 bonds (distance) P-C4' energy: -38.166 flat angles C4'-P-C4' energy: -48.329 flat angles P-C4'-P energy: -30.247 tors. eta vs tors. theta energy: -59.612 Dist. restrs. and SS energy: 1.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -699.908075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.908075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.308181 (E_RNA) where: Base-Base interactions energy: -504.309 where: short stacking energy: -212.287 Base-Backbone interact. energy: 2.035 local terms energy: -198.033671 where: bonds (distance) C4'-P energy: -33.264 bonds (distance) P-C4' energy: -45.667 flat angles C4'-P-C4' energy: -43.734 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -50.916 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -672.657350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.657350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.329782 (E_RNA) where: Base-Base interactions energy: -483.535 where: short stacking energy: -184.145 Base-Backbone interact. energy: -1.236 local terms energy: -188.558530 where: bonds (distance) C4'-P energy: -31.270 bonds (distance) P-C4' energy: -40.069 flat angles C4'-P-C4' energy: -45.839 flat angles P-C4'-P energy: -29.428 tors. eta vs tors. theta energy: -41.952 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -909.973473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.973473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.834686 (E_RNA) where: Base-Base interactions energy: -638.346 where: short stacking energy: -268.846 Base-Backbone interact. energy: -0.874 local terms energy: -271.614552 where: bonds (distance) C4'-P energy: -46.657 bonds (distance) P-C4' energy: -52.028 flat angles C4'-P-C4' energy: -59.943 flat angles P-C4'-P energy: -39.169 tors. eta vs tors. theta energy: -73.818 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -889.280255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.280255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.560835 (E_RNA) where: Base-Base interactions energy: -642.594 where: short stacking energy: -253.063 Base-Backbone interact. energy: -1.230 local terms energy: -245.736131 where: bonds (distance) C4'-P energy: -46.099 bonds (distance) P-C4' energy: -48.977 flat angles C4'-P-C4' energy: -53.007 flat angles P-C4'-P energy: -37.102 tors. eta vs tors. theta energy: -60.551 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -835.839317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.839317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.185885 (E_RNA) where: Base-Base interactions energy: -579.668 where: short stacking energy: -242.273 Base-Backbone interact. energy: -1.087 local terms energy: -255.430412 where: bonds (distance) C4'-P energy: -47.026 bonds (distance) P-C4' energy: -53.176 flat angles C4'-P-C4' energy: -53.237 flat angles P-C4'-P energy: -38.169 tors. eta vs tors. theta energy: -63.822 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -850.212556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.212556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.325590 (E_RNA) where: Base-Base interactions energy: -605.952 where: short stacking energy: -257.557 Base-Backbone interact. energy: -1.610 local terms energy: -242.763093 where: bonds (distance) C4'-P energy: -35.299 bonds (distance) P-C4' energy: -47.484 flat angles C4'-P-C4' energy: -56.204 flat angles P-C4'-P energy: -34.639 tors. eta vs tors. theta energy: -69.137 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -797.913362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.913362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.784959 (E_RNA) where: Base-Base interactions energy: -555.719 where: short stacking energy: -223.547 Base-Backbone interact. energy: -1.071 local terms energy: -242.994469 where: bonds (distance) C4'-P energy: -43.597 bonds (distance) P-C4' energy: -43.114 flat angles C4'-P-C4' energy: -47.448 flat angles P-C4'-P energy: -41.886 tors. eta vs tors. theta energy: -66.951 Dist. restrs. and SS energy: 1.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -785.715906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.715906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.821341 (E_RNA) where: Base-Base interactions energy: -573.913 where: short stacking energy: -241.901 Base-Backbone interact. energy: 1.688 local terms energy: -213.596721 where: bonds (distance) C4'-P energy: -40.426 bonds (distance) P-C4' energy: -38.840 flat angles C4'-P-C4' energy: -46.506 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -64.421 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -729.808938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.808938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.219479 (E_RNA) where: Base-Base interactions energy: -515.232 where: short stacking energy: -219.459 Base-Backbone interact. energy: 0.056 local terms energy: -215.044201 where: bonds (distance) C4'-P energy: -32.983 bonds (distance) P-C4' energy: -48.465 flat angles C4'-P-C4' energy: -52.795 flat angles P-C4'-P energy: -28.617 tors. eta vs tors. theta energy: -52.185 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -700.136738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.136738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.657431 (E_RNA) where: Base-Base interactions energy: -499.561 where: short stacking energy: -204.514 Base-Backbone interact. energy: 1.651 local terms energy: -204.747602 where: bonds (distance) C4'-P energy: -34.894 bonds (distance) P-C4' energy: -45.523 flat angles C4'-P-C4' energy: -49.759 flat angles P-C4'-P energy: -27.740 tors. eta vs tors. theta energy: -46.832 Dist. restrs. and SS energy: 2.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -716.690813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.690813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.554324 (E_RNA) where: Base-Base interactions energy: -528.430 where: short stacking energy: -219.175 Base-Backbone interact. energy: -0.415 local terms energy: -188.709052 where: bonds (distance) C4'-P energy: -37.848 bonds (distance) P-C4' energy: -26.740 flat angles C4'-P-C4' energy: -47.073 flat angles P-C4'-P energy: -28.988 tors. eta vs tors. theta energy: -48.060 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -707.298255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.298255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.526798 (E_RNA) where: Base-Base interactions energy: -504.450 where: short stacking energy: -197.407 Base-Backbone interact. energy: -0.779 local terms energy: -203.297508 where: bonds (distance) C4'-P energy: -35.339 bonds (distance) P-C4' energy: -42.172 flat angles C4'-P-C4' energy: -49.134 flat angles P-C4'-P energy: -27.958 tors. eta vs tors. theta energy: -48.695 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -903.594587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.594587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.955328 (E_RNA) where: Base-Base interactions energy: -631.900 where: short stacking energy: -260.866 Base-Backbone interact. energy: -0.656 local terms energy: -271.398689 where: bonds (distance) C4'-P energy: -52.755 bonds (distance) P-C4' energy: -48.097 flat angles C4'-P-C4' energy: -60.147 flat angles P-C4'-P energy: -39.611 tors. eta vs tors. theta energy: -70.789 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -855.357906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.357906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.445212 (E_RNA) where: Base-Base interactions energy: -620.697 where: short stacking energy: -254.121 Base-Backbone interact. energy: -2.029 local terms energy: -232.719053 where: bonds (distance) C4'-P energy: -43.638 bonds (distance) P-C4' energy: -35.696 flat angles C4'-P-C4' energy: -55.991 flat angles P-C4'-P energy: -35.110 tors. eta vs tors. theta energy: -62.284 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -879.689519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.689519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.831166 (E_RNA) where: Base-Base interactions energy: -630.031 where: short stacking energy: -245.434 Base-Backbone interact. energy: -1.821 local terms energy: -248.979336 where: bonds (distance) C4'-P energy: -47.643 bonds (distance) P-C4' energy: -51.089 flat angles C4'-P-C4' energy: -56.146 flat angles P-C4'-P energy: -33.301 tors. eta vs tors. theta energy: -60.800 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -846.675784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.675784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.893296 (E_RNA) where: Base-Base interactions energy: -603.240 where: short stacking energy: -239.942 Base-Backbone interact. energy: -1.177 local terms energy: -243.475544 where: bonds (distance) C4'-P energy: -38.791 bonds (distance) P-C4' energy: -47.992 flat angles C4'-P-C4' energy: -50.539 flat angles P-C4'-P energy: -38.923 tors. eta vs tors. theta energy: -67.230 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -793.888798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.888798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.750896 (E_RNA) where: Base-Base interactions energy: -577.537 where: short stacking energy: -241.344 Base-Backbone interact. energy: -0.586 local terms energy: -216.627189 where: bonds (distance) C4'-P energy: -41.951 bonds (distance) P-C4' energy: -42.039 flat angles C4'-P-C4' energy: -43.448 flat angles P-C4'-P energy: -25.609 tors. eta vs tors. theta energy: -63.579 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -758.727322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.727322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.705643 (E_RNA) where: Base-Base interactions energy: -540.713 where: short stacking energy: -205.265 Base-Backbone interact. energy: -1.780 local terms energy: -218.212342 where: bonds (distance) C4'-P energy: -39.855 bonds (distance) P-C4' energy: -42.860 flat angles C4'-P-C4' energy: -53.629 flat angles P-C4'-P energy: -27.706 tors. eta vs tors. theta energy: -54.163 Dist. restrs. and SS energy: 1.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -755.498168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.498168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.321317 (E_RNA) where: Base-Base interactions energy: -544.680 where: short stacking energy: -213.061 Base-Backbone interact. energy: -0.537 local terms energy: -211.104594 where: bonds (distance) C4'-P energy: -47.924 bonds (distance) P-C4' energy: -36.904 flat angles C4'-P-C4' energy: -49.503 flat angles P-C4'-P energy: -27.605 tors. eta vs tors. theta energy: -49.167 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -692.623161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.623161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.973489 (E_RNA) where: Base-Base interactions energy: -480.770 where: short stacking energy: -196.051 Base-Backbone interact. energy: -1.200 local terms energy: -212.003526 where: bonds (distance) C4'-P energy: -41.280 bonds (distance) P-C4' energy: -48.815 flat angles C4'-P-C4' energy: -48.545 flat angles P-C4'-P energy: -29.541 tors. eta vs tors. theta energy: -43.823 Dist. restrs. and SS energy: 1.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -692.747587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.747587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.536067 (E_RNA) where: Base-Base interactions energy: -486.146 where: short stacking energy: -197.221 Base-Backbone interact. energy: -0.622 local terms energy: -206.768129 where: bonds (distance) C4'-P energy: -42.596 bonds (distance) P-C4' energy: -50.781 flat angles C4'-P-C4' energy: -38.971 flat angles P-C4'-P energy: -35.551 tors. eta vs tors. theta energy: -38.869 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -680.485406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.485406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.877686 (E_RNA) where: Base-Base interactions energy: -492.299 where: short stacking energy: -203.591 Base-Backbone interact. energy: 2.202 local terms energy: -191.780213 where: bonds (distance) C4'-P energy: -37.384 bonds (distance) P-C4' energy: -37.958 flat angles C4'-P-C4' energy: -38.703 flat angles P-C4'-P energy: -31.043 tors. eta vs tors. theta energy: -46.692 Dist. restrs. and SS energy: 1.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -908.385671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.385671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.905665 (E_RNA) where: Base-Base interactions energy: -632.578 where: short stacking energy: -267.984 Base-Backbone interact. energy: -1.891 local terms energy: -274.436212 where: bonds (distance) C4'-P energy: -49.837 bonds (distance) P-C4' energy: -49.037 flat angles C4'-P-C4' energy: -58.841 flat angles P-C4'-P energy: -41.613 tors. eta vs tors. theta energy: -75.108 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -868.521897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.521897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.697511 (E_RNA) where: Base-Base interactions energy: -619.905 where: short stacking energy: -259.242 Base-Backbone interact. energy: -1.374 local terms energy: -248.419022 where: bonds (distance) C4'-P energy: -48.263 bonds (distance) P-C4' energy: -43.822 flat angles C4'-P-C4' energy: -57.184 flat angles P-C4'-P energy: -33.159 tors. eta vs tors. theta energy: -65.991 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -889.999475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.999475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.471770 (E_RNA) where: Base-Base interactions energy: -640.339 where: short stacking energy: -259.906 Base-Backbone interact. energy: -0.808 local terms energy: -249.324339 where: bonds (distance) C4'-P energy: -50.822 bonds (distance) P-C4' energy: -43.906 flat angles C4'-P-C4' energy: -56.698 flat angles P-C4'-P energy: -36.414 tors. eta vs tors. theta energy: -61.484 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -840.247348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.247348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.916101 (E_RNA) where: Base-Base interactions energy: -589.832 where: short stacking energy: -240.397 Base-Backbone interact. energy: -0.885 local terms energy: -250.198748 where: bonds (distance) C4'-P energy: -52.906 bonds (distance) P-C4' energy: -42.439 flat angles C4'-P-C4' energy: -55.449 flat angles P-C4'-P energy: -39.414 tors. eta vs tors. theta energy: -59.990 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -797.914801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.914801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.365358 (E_RNA) where: Base-Base interactions energy: -584.726 where: short stacking energy: -225.646 Base-Backbone interact. energy: -0.647 local terms energy: -212.991605 where: bonds (distance) C4'-P energy: -42.073 bonds (distance) P-C4' energy: -40.398 flat angles C4'-P-C4' energy: -45.307 flat angles P-C4'-P energy: -35.797 tors. eta vs tors. theta energy: -49.417 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -788.964767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.964767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.936337 (E_RNA) where: Base-Base interactions energy: -547.562 where: short stacking energy: -223.589 Base-Backbone interact. energy: -0.632 local terms energy: -241.742388 where: bonds (distance) C4'-P energy: -43.801 bonds (distance) P-C4' energy: -55.442 flat angles C4'-P-C4' energy: -51.002 flat angles P-C4'-P energy: -27.547 tors. eta vs tors. theta energy: -63.952 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -751.498762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.498762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.092790 (E_RNA) where: Base-Base interactions energy: -539.432 where: short stacking energy: -215.989 Base-Backbone interact. energy: -2.112 local terms energy: -210.548786 where: bonds (distance) C4'-P energy: -37.998 bonds (distance) P-C4' energy: -47.207 flat angles C4'-P-C4' energy: -40.102 flat angles P-C4'-P energy: -33.772 tors. eta vs tors. theta energy: -51.470 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -718.676974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.676974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.649696 (E_RNA) where: Base-Base interactions energy: -519.384 where: short stacking energy: -203.498 Base-Backbone interact. energy: 6.759 local terms energy: -207.025154 where: bonds (distance) C4'-P energy: -47.152 bonds (distance) P-C4' energy: -39.612 flat angles C4'-P-C4' energy: -46.127 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -54.395 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -706.912804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.912804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.786831 (E_RNA) where: Base-Base interactions energy: -520.082 where: short stacking energy: -208.436 Base-Backbone interact. energy: 4.020 local terms energy: -191.724432 where: bonds (distance) C4'-P energy: -29.822 bonds (distance) P-C4' energy: -39.235 flat angles C4'-P-C4' energy: -47.678 flat angles P-C4'-P energy: -32.429 tors. eta vs tors. theta energy: -42.561 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -673.738485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.738485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.300138 (E_RNA) where: Base-Base interactions energy: -466.297 where: short stacking energy: -184.483 Base-Backbone interact. energy: -0.089 local terms energy: -207.914274 where: bonds (distance) C4'-P energy: -33.195 bonds (distance) P-C4' energy: -52.095 flat angles C4'-P-C4' energy: -46.869 flat angles P-C4'-P energy: -32.238 tors. eta vs tors. theta energy: -43.517 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -916.448984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.448984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.640946 (E_RNA) where: Base-Base interactions energy: -650.303 where: short stacking energy: -281.649 Base-Backbone interact. energy: -0.241 local terms energy: -266.096894 where: bonds (distance) C4'-P energy: -42.987 bonds (distance) P-C4' energy: -48.623 flat angles C4'-P-C4' energy: -59.630 flat angles P-C4'-P energy: -45.970 tors. eta vs tors. theta energy: -68.886 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -886.515365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.515365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.605123 (E_RNA) where: Base-Base interactions energy: -638.859 where: short stacking energy: -259.385 Base-Backbone interact. energy: -1.625 local terms energy: -246.120727 where: bonds (distance) C4'-P energy: -41.430 bonds (distance) P-C4' energy: -43.475 flat angles C4'-P-C4' energy: -58.086 flat angles P-C4'-P energy: -40.562 tors. eta vs tors. theta energy: -62.568 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -865.508069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.508069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.483268 (E_RNA) where: Base-Base interactions energy: -627.867 where: short stacking energy: -257.983 Base-Backbone interact. energy: -1.856 local terms energy: -236.760062 where: bonds (distance) C4'-P energy: -44.552 bonds (distance) P-C4' energy: -48.494 flat angles C4'-P-C4' energy: -50.150 flat angles P-C4'-P energy: -32.889 tors. eta vs tors. theta energy: -60.676 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -803.927273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.927273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.347390 (E_RNA) where: Base-Base interactions energy: -573.658 where: short stacking energy: -243.360 Base-Backbone interact. energy: -0.372 local terms energy: -230.317341 where: bonds (distance) C4'-P energy: -44.695 bonds (distance) P-C4' energy: -46.906 flat angles C4'-P-C4' energy: -51.692 flat angles P-C4'-P energy: -28.286 tors. eta vs tors. theta energy: -58.738 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -809.938881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.938881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.541902 (E_RNA) where: Base-Base interactions energy: -581.267 where: short stacking energy: -233.997 Base-Backbone interact. energy: -0.550 local terms energy: -228.724876 where: bonds (distance) C4'-P energy: -38.804 bonds (distance) P-C4' energy: -41.410 flat angles C4'-P-C4' energy: -47.166 flat angles P-C4'-P energy: -33.340 tors. eta vs tors. theta energy: -68.005 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -759.086306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.086306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.456314 (E_RNA) where: Base-Base interactions energy: -532.377 where: short stacking energy: -233.271 Base-Backbone interact. energy: -0.515 local terms energy: -226.564666 where: bonds (distance) C4'-P energy: -45.680 bonds (distance) P-C4' energy: -34.659 flat angles C4'-P-C4' energy: -48.132 flat angles P-C4'-P energy: -34.129 tors. eta vs tors. theta energy: -63.965 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -730.908921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.908921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.318969 (E_RNA) where: Base-Base interactions energy: -502.351 where: short stacking energy: -200.238 Base-Backbone interact. energy: -0.273 local terms energy: -228.695704 where: bonds (distance) C4'-P energy: -50.237 bonds (distance) P-C4' energy: -51.494 flat angles C4'-P-C4' energy: -48.859 flat angles P-C4'-P energy: -30.148 tors. eta vs tors. theta energy: -47.957 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -751.946099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.946099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.566607 (E_RNA) where: Base-Base interactions energy: -544.226 where: short stacking energy: -229.461 Base-Backbone interact. energy: -1.581 local terms energy: -206.760117 where: bonds (distance) C4'-P energy: -40.335 bonds (distance) P-C4' energy: -38.200 flat angles C4'-P-C4' energy: -42.748 flat angles P-C4'-P energy: -27.728 tors. eta vs tors. theta energy: -57.750 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -707.822723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.822723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.846229 (E_RNA) where: Base-Base interactions energy: -518.388 where: short stacking energy: -207.659 Base-Backbone interact. energy: 0.682 local terms energy: -191.140435 where: bonds (distance) C4'-P energy: -35.006 bonds (distance) P-C4' energy: -41.061 flat angles C4'-P-C4' energy: -46.392 flat angles P-C4'-P energy: -23.103 tors. eta vs tors. theta energy: -45.578 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -678.871788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.871788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.365840 (E_RNA) where: Base-Base interactions energy: -481.727 where: short stacking energy: -200.631 Base-Backbone interact. energy: 0.986 local terms energy: -199.625191 where: bonds (distance) C4'-P energy: -42.078 bonds (distance) P-C4' energy: -30.881 flat angles C4'-P-C4' energy: -45.135 flat angles P-C4'-P energy: -36.116 tors. eta vs tors. theta energy: -45.415 Dist. restrs. and SS energy: 1.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -916.683535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.683535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.062761 (E_RNA) where: Base-Base interactions energy: -662.600 where: short stacking energy: -258.918 Base-Backbone interact. energy: -0.700 local terms energy: -253.762727 where: bonds (distance) C4'-P energy: -50.003 bonds (distance) P-C4' energy: -50.228 flat angles C4'-P-C4' energy: -52.330 flat angles P-C4'-P energy: -33.733 tors. eta vs tors. theta energy: -67.468 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -891.605280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.605280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.754321 (E_RNA) where: Base-Base interactions energy: -645.930 where: short stacking energy: -270.068 Base-Backbone interact. energy: -0.630 local terms energy: -245.193810 where: bonds (distance) C4'-P energy: -43.146 bonds (distance) P-C4' energy: -45.149 flat angles C4'-P-C4' energy: -56.182 flat angles P-C4'-P energy: -33.205 tors. eta vs tors. theta energy: -67.511 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -838.532968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.532968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.606385 (E_RNA) where: Base-Base interactions energy: -584.897 where: short stacking energy: -241.847 Base-Backbone interact. energy: -1.759 local terms energy: -252.950046 where: bonds (distance) C4'-P energy: -47.066 bonds (distance) P-C4' energy: -42.844 flat angles C4'-P-C4' energy: -54.957 flat angles P-C4'-P energy: -40.399 tors. eta vs tors. theta energy: -67.684 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -817.743038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.743038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.294817 (E_RNA) where: Base-Base interactions energy: -571.523 where: short stacking energy: -233.827 Base-Backbone interact. energy: 1.908 local terms energy: -248.679540 where: bonds (distance) C4'-P energy: -44.578 bonds (distance) P-C4' energy: -52.022 flat angles C4'-P-C4' energy: -48.772 flat angles P-C4'-P energy: -40.871 tors. eta vs tors. theta energy: -62.437 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -788.985634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.985634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.868309 (E_RNA) where: Base-Base interactions energy: -547.938 where: short stacking energy: -235.349 Base-Backbone interact. energy: -1.165 local terms energy: -240.765586 where: bonds (distance) C4'-P energy: -51.173 bonds (distance) P-C4' energy: -51.641 flat angles C4'-P-C4' energy: -47.265 flat angles P-C4'-P energy: -33.206 tors. eta vs tors. theta energy: -57.480 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -765.599256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.599256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.858293 (E_RNA) where: Base-Base interactions energy: -551.845 where: short stacking energy: -228.881 Base-Backbone interact. energy: -1.029 local terms energy: -213.984745 where: bonds (distance) C4'-P energy: -34.230 bonds (distance) P-C4' energy: -37.718 flat angles C4'-P-C4' energy: -53.670 flat angles P-C4'-P energy: -28.654 tors. eta vs tors. theta energy: -59.713 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -770.223012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.223012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.478655 (E_RNA) where: Base-Base interactions energy: -564.538 where: short stacking energy: -218.759 Base-Backbone interact. energy: -2.051 local terms energy: -204.889528 where: bonds (distance) C4'-P energy: -28.198 bonds (distance) P-C4' energy: -43.835 flat angles C4'-P-C4' energy: -44.316 flat angles P-C4'-P energy: -32.474 tors. eta vs tors. theta energy: -56.067 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -715.155598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.155598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.627514 (E_RNA) where: Base-Base interactions energy: -523.737 where: short stacking energy: -214.541 Base-Backbone interact. energy: -0.246 local terms energy: -191.645177 where: bonds (distance) C4'-P energy: -19.526 bonds (distance) P-C4' energy: -38.164 flat angles C4'-P-C4' energy: -44.027 flat angles P-C4'-P energy: -27.168 tors. eta vs tors. theta energy: -62.759 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -689.602417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.602417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.253071 (E_RNA) where: Base-Base interactions energy: -497.278 where: short stacking energy: -197.013 Base-Backbone interact. energy: -1.491 local terms energy: -192.484431 where: bonds (distance) C4'-P energy: -35.145 bonds (distance) P-C4' energy: -30.699 flat angles C4'-P-C4' energy: -47.775 flat angles P-C4'-P energy: -31.685 tors. eta vs tors. theta energy: -47.181 Dist. restrs. and SS energy: 1.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -680.796061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.796061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.420784 (E_RNA) where: Base-Base interactions energy: -485.950 where: short stacking energy: -191.493 Base-Backbone interact. energy: -0.777 local terms energy: -194.694285 where: bonds (distance) C4'-P energy: -43.372 bonds (distance) P-C4' energy: -42.683 flat angles C4'-P-C4' energy: -48.799 flat angles P-C4'-P energy: -26.137 tors. eta vs tors. theta energy: -33.704 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -914.532270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.532270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.822166 (E_RNA) where: Base-Base interactions energy: -658.627 where: short stacking energy: -263.865 Base-Backbone interact. energy: 0.273 local terms energy: -256.468836 where: bonds (distance) C4'-P energy: -50.970 bonds (distance) P-C4' energy: -50.540 flat angles C4'-P-C4' energy: -53.545 flat angles P-C4'-P energy: -38.730 tors. eta vs tors. theta energy: -62.684 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -885.543967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.543967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.278599 (E_RNA) where: Base-Base interactions energy: -625.533 where: short stacking energy: -273.205 Base-Backbone interact. energy: -1.413 local terms energy: -260.332282 where: bonds (distance) C4'-P energy: -44.610 bonds (distance) P-C4' energy: -48.960 flat angles C4'-P-C4' energy: -53.102 flat angles P-C4'-P energy: -40.471 tors. eta vs tors. theta energy: -73.190 Dist. restrs. and SS energy: 1.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -839.697715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.697715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.764402 (E_RNA) where: Base-Base interactions energy: -592.245 where: short stacking energy: -247.100 Base-Backbone interact. energy: -1.421 local terms energy: -247.098131 where: bonds (distance) C4'-P energy: -41.124 bonds (distance) P-C4' energy: -54.867 flat angles C4'-P-C4' energy: -48.202 flat angles P-C4'-P energy: -36.522 tors. eta vs tors. theta energy: -66.383 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -831.345402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.345402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.015926 (E_RNA) where: Base-Base interactions energy: -582.914 where: short stacking energy: -252.935 Base-Backbone interact. energy: -1.714 local terms energy: -247.388273 where: bonds (distance) C4'-P energy: -45.716 bonds (distance) P-C4' energy: -39.470 flat angles C4'-P-C4' energy: -55.104 flat angles P-C4'-P energy: -38.339 tors. eta vs tors. theta energy: -68.760 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -816.677415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.677415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.974614 (E_RNA) where: Base-Base interactions energy: -583.130 where: short stacking energy: -239.692 Base-Backbone interact. energy: -0.691 local terms energy: -233.153033 where: bonds (distance) C4'-P energy: -39.732 bonds (distance) P-C4' energy: -39.843 flat angles C4'-P-C4' energy: -49.252 flat angles P-C4'-P energy: -36.193 tors. eta vs tors. theta energy: -68.133 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -759.900333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.900333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.280092 (E_RNA) where: Base-Base interactions energy: -534.406 where: short stacking energy: -221.917 Base-Backbone interact. energy: 2.298 local terms energy: -228.172890 where: bonds (distance) C4'-P energy: -38.905 bonds (distance) P-C4' energy: -51.731 flat angles C4'-P-C4' energy: -45.828 flat angles P-C4'-P energy: -30.936 tors. eta vs tors. theta energy: -60.773 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -723.044406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.044406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.621118 (E_RNA) where: Base-Base interactions energy: -521.816 where: short stacking energy: -205.475 Base-Backbone interact. energy: 1.545 local terms energy: -203.350098 where: bonds (distance) C4'-P energy: -49.164 bonds (distance) P-C4' energy: -35.959 flat angles C4'-P-C4' energy: -43.165 flat angles P-C4'-P energy: -28.342 tors. eta vs tors. theta energy: -46.720 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -735.322516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.322516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.982768 (E_RNA) where: Base-Base interactions energy: -521.433 where: short stacking energy: -206.214 Base-Backbone interact. energy: 0.303 local terms energy: -214.852670 where: bonds (distance) C4'-P energy: -42.326 bonds (distance) P-C4' energy: -45.642 flat angles C4'-P-C4' energy: -44.733 flat angles P-C4'-P energy: -29.938 tors. eta vs tors. theta energy: -52.214 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -698.875625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.875625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.141545 (E_RNA) where: Base-Base interactions energy: -509.765 where: short stacking energy: -215.047 Base-Backbone interact. energy: 2.577 local terms energy: -191.953577 where: bonds (distance) C4'-P energy: -32.930 bonds (distance) P-C4' energy: -30.500 flat angles C4'-P-C4' energy: -45.511 flat angles P-C4'-P energy: -26.752 tors. eta vs tors. theta energy: -56.260 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -687.683526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.683526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.277479 (E_RNA) where: Base-Base interactions energy: -513.145 where: short stacking energy: -195.205 Base-Backbone interact. energy: 0.609 local terms energy: -175.741629 where: bonds (distance) C4'-P energy: -39.409 bonds (distance) P-C4' energy: -42.390 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -42.144 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -901.917584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.917584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.129184 (E_RNA) where: Base-Base interactions energy: -646.994 where: short stacking energy: -263.848 Base-Backbone interact. energy: -1.368 local terms energy: -253.766720 where: bonds (distance) C4'-P energy: -46.836 bonds (distance) P-C4' energy: -46.025 flat angles C4'-P-C4' energy: -54.511 flat angles P-C4'-P energy: -37.482 tors. eta vs tors. theta energy: -68.912 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -891.802976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.802976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.026598 (E_RNA) where: Base-Base interactions energy: -637.351 where: short stacking energy: -255.894 Base-Backbone interact. energy: -1.371 local terms energy: -253.305492 where: bonds (distance) C4'-P energy: -48.952 bonds (distance) P-C4' energy: -47.951 flat angles C4'-P-C4' energy: -58.736 flat angles P-C4'-P energy: -33.012 tors. eta vs tors. theta energy: -64.656 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -843.281460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.281460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.970421 (E_RNA) where: Base-Base interactions energy: -609.302 where: short stacking energy: -238.261 Base-Backbone interact. energy: 0.805 local terms energy: -237.473432 where: bonds (distance) C4'-P energy: -50.275 bonds (distance) P-C4' energy: -46.449 flat angles C4'-P-C4' energy: -44.513 flat angles P-C4'-P energy: -33.146 tors. eta vs tors. theta energy: -63.090 Dist. restrs. and SS energy: 2.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -820.369995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.369995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.909141 (E_RNA) where: Base-Base interactions energy: -580.897 where: short stacking energy: -252.285 Base-Backbone interact. energy: -1.013 local terms energy: -238.998777 where: bonds (distance) C4'-P energy: -48.926 bonds (distance) P-C4' energy: -46.127 flat angles C4'-P-C4' energy: -52.391 flat angles P-C4'-P energy: -32.295 tors. eta vs tors. theta energy: -59.260 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -808.925008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.925008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.681974 (E_RNA) where: Base-Base interactions energy: -584.963 where: short stacking energy: -235.413 Base-Backbone interact. energy: 0.234 local terms energy: -225.953036 where: bonds (distance) C4'-P energy: -37.263 bonds (distance) P-C4' energy: -43.664 flat angles C4'-P-C4' energy: -50.421 flat angles P-C4'-P energy: -31.844 tors. eta vs tors. theta energy: -62.761 Dist. restrs. and SS energy: 1.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -785.718957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.718957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.323978 (E_RNA) where: Base-Base interactions energy: -560.682 where: short stacking energy: -217.767 Base-Backbone interact. energy: -0.638 local terms energy: -225.004152 where: bonds (distance) C4'-P energy: -42.267 bonds (distance) P-C4' energy: -39.729 flat angles C4'-P-C4' energy: -44.665 flat angles P-C4'-P energy: -35.259 tors. eta vs tors. theta energy: -63.083 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -735.007305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.007305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.296751 (E_RNA) where: Base-Base interactions energy: -523.690 where: short stacking energy: -200.600 Base-Backbone interact. energy: -0.936 local terms energy: -210.671202 where: bonds (distance) C4'-P energy: -35.893 bonds (distance) P-C4' energy: -39.461 flat angles C4'-P-C4' energy: -47.898 flat angles P-C4'-P energy: -32.431 tors. eta vs tors. theta energy: -54.987 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -724.012799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.012799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.510799 (E_RNA) where: Base-Base interactions energy: -520.646 where: short stacking energy: -208.907 Base-Backbone interact. energy: -1.092 local terms energy: -202.773087 where: bonds (distance) C4'-P energy: -38.708 bonds (distance) P-C4' energy: -33.590 flat angles C4'-P-C4' energy: -53.173 flat angles P-C4'-P energy: -29.178 tors. eta vs tors. theta energy: -48.124 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -666.698689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.698689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.693598 (E_RNA) where: Base-Base interactions energy: -483.884 where: short stacking energy: -191.805 Base-Backbone interact. energy: -0.663 local terms energy: -183.146748 where: bonds (distance) C4'-P energy: -40.146 bonds (distance) P-C4' energy: -46.854 flat angles C4'-P-C4' energy: -35.634 flat angles P-C4'-P energy: -30.843 tors. eta vs tors. theta energy: -29.670 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -652.461101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.461101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.788502 (E_RNA) where: Base-Base interactions energy: -477.760 where: short stacking energy: -191.579 Base-Backbone interact. energy: 4.451 local terms energy: -179.479245 where: bonds (distance) C4'-P energy: -37.111 bonds (distance) P-C4' energy: -31.973 flat angles C4'-P-C4' energy: -40.774 flat angles P-C4'-P energy: -28.208 tors. eta vs tors. theta energy: -41.413 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -910.213048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.213048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.607733 (E_RNA) where: Base-Base interactions energy: -641.141 where: short stacking energy: -283.633 Base-Backbone interact. energy: 1.947 local terms energy: -272.414425 where: bonds (distance) C4'-P energy: -55.033 bonds (distance) P-C4' energy: -53.187 flat angles C4'-P-C4' energy: -57.212 flat angles P-C4'-P energy: -36.521 tors. eta vs tors. theta energy: -70.461 Dist. restrs. and SS energy: 1.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -893.722768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.722768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.901443 (E_RNA) where: Base-Base interactions energy: -637.676 where: short stacking energy: -260.956 Base-Backbone interact. energy: -2.149 local terms energy: -254.076096 where: bonds (distance) C4'-P energy: -40.048 bonds (distance) P-C4' energy: -42.563 flat angles C4'-P-C4' energy: -60.109 flat angles P-C4'-P energy: -40.014 tors. eta vs tors. theta energy: -71.342 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -834.222547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.222547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.035760 (E_RNA) where: Base-Base interactions energy: -589.494 where: short stacking energy: -240.386 Base-Backbone interact. energy: 1.425 local terms energy: -247.966672 where: bonds (distance) C4'-P energy: -53.139 bonds (distance) P-C4' energy: -44.013 flat angles C4'-P-C4' energy: -47.399 flat angles P-C4'-P energy: -41.684 tors. eta vs tors. theta energy: -61.731 Dist. restrs. and SS energy: 1.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -823.417068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.417068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.098059 (E_RNA) where: Base-Base interactions energy: -573.266 where: short stacking energy: -238.984 Base-Backbone interact. energy: -0.226 local terms energy: -250.605777 where: bonds (distance) C4'-P energy: -48.547 bonds (distance) P-C4' energy: -50.972 flat angles C4'-P-C4' energy: -51.896 flat angles P-C4'-P energy: -33.899 tors. eta vs tors. theta energy: -65.291 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -798.675430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.675430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.196567 (E_RNA) where: Base-Base interactions energy: -568.480 where: short stacking energy: -233.349 Base-Backbone interact. energy: -1.061 local terms energy: -229.655426 where: bonds (distance) C4'-P energy: -39.868 bonds (distance) P-C4' energy: -39.997 flat angles C4'-P-C4' energy: -53.529 flat angles P-C4'-P energy: -33.929 tors. eta vs tors. theta energy: -62.332 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -780.412400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.412400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.122165 (E_RNA) where: Base-Base interactions energy: -559.538 where: short stacking energy: -240.557 Base-Backbone interact. energy: 0.124 local terms energy: -223.707814 where: bonds (distance) C4'-P energy: -34.661 bonds (distance) P-C4' energy: -49.923 flat angles C4'-P-C4' energy: -48.386 flat angles P-C4'-P energy: -27.972 tors. eta vs tors. theta energy: -62.766 Dist. restrs. and SS energy: 2.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -755.700877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.700877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.046394 (E_RNA) where: Base-Base interactions energy: -547.041 where: short stacking energy: -220.806 Base-Backbone interact. energy: -0.502 local terms energy: -209.503309 where: bonds (distance) C4'-P energy: -34.320 bonds (distance) P-C4' energy: -44.173 flat angles C4'-P-C4' energy: -49.483 flat angles P-C4'-P energy: -30.016 tors. eta vs tors. theta energy: -51.512 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -720.778594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.778594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.488485 (E_RNA) where: Base-Base interactions energy: -518.019 where: short stacking energy: -194.862 Base-Backbone interact. energy: -2.654 local terms energy: -200.815729 where: bonds (distance) C4'-P energy: -41.783 bonds (distance) P-C4' energy: -43.888 flat angles C4'-P-C4' energy: -45.119 flat angles P-C4'-P energy: -30.396 tors. eta vs tors. theta energy: -39.630 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -723.687281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.687281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.806712 (E_RNA) where: Base-Base interactions energy: -512.909 where: short stacking energy: -205.007 Base-Backbone interact. energy: -1.641 local terms energy: -210.257113 where: bonds (distance) C4'-P energy: -43.306 bonds (distance) P-C4' energy: -41.140 flat angles C4'-P-C4' energy: -44.544 flat angles P-C4'-P energy: -30.297 tors. eta vs tors. theta energy: -50.971 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -677.801873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.801873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.448944 (E_RNA) where: Base-Base interactions energy: -481.237 where: short stacking energy: -182.201 Base-Backbone interact. energy: -0.408 local terms energy: -197.804073 where: bonds (distance) C4'-P energy: -41.870 bonds (distance) P-C4' energy: -42.048 flat angles C4'-P-C4' energy: -45.790 flat angles P-C4'-P energy: -26.546 tors. eta vs tors. theta energy: -41.551 Dist. restrs. and SS energy: 1.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -909.888640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.888640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.208808 (E_RNA) where: Base-Base interactions energy: -658.076 where: short stacking energy: -272.720 Base-Backbone interact. energy: -1.620 local terms energy: -250.512928 where: bonds (distance) C4'-P energy: -44.778 bonds (distance) P-C4' energy: -47.764 flat angles C4'-P-C4' energy: -53.446 flat angles P-C4'-P energy: -33.205 tors. eta vs tors. theta energy: -71.320 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -888.772148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.772148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.125033 (E_RNA) where: Base-Base interactions energy: -629.897 where: short stacking energy: -266.152 Base-Backbone interact. energy: -1.403 local terms energy: -257.824604 where: bonds (distance) C4'-P energy: -42.331 bonds (distance) P-C4' energy: -52.042 flat angles C4'-P-C4' energy: -55.091 flat angles P-C4'-P energy: -35.611 tors. eta vs tors. theta energy: -72.749 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -859.524628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.524628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.416765 (E_RNA) where: Base-Base interactions energy: -614.572 where: short stacking energy: -251.720 Base-Backbone interact. energy: 0.052 local terms energy: -245.896694 where: bonds (distance) C4'-P energy: -47.237 bonds (distance) P-C4' energy: -48.370 flat angles C4'-P-C4' energy: -51.126 flat angles P-C4'-P energy: -33.784 tors. eta vs tors. theta energy: -65.379 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -807.925868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.925868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.169860 (E_RNA) where: Base-Base interactions energy: -573.877 where: short stacking energy: -243.475 Base-Backbone interact. energy: -1.201 local terms energy: -234.092077 where: bonds (distance) C4'-P energy: -36.818 bonds (distance) P-C4' energy: -44.566 flat angles C4'-P-C4' energy: -54.979 flat angles P-C4'-P energy: -36.224 tors. eta vs tors. theta energy: -61.506 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -794.530557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.530557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.144868 (E_RNA) where: Base-Base interactions energy: -561.885 where: short stacking energy: -222.124 Base-Backbone interact. energy: -2.088 local terms energy: -231.171047 where: bonds (distance) C4'-P energy: -46.371 bonds (distance) P-C4' energy: -42.670 flat angles C4'-P-C4' energy: -49.823 flat angles P-C4'-P energy: -31.576 tors. eta vs tors. theta energy: -60.729 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -767.399955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.399955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.904638 (E_RNA) where: Base-Base interactions energy: -557.538 where: short stacking energy: -213.752 Base-Backbone interact. energy: -2.498 local terms energy: -207.867932 where: bonds (distance) C4'-P energy: -46.261 bonds (distance) P-C4' energy: -35.748 flat angles C4'-P-C4' energy: -40.588 flat angles P-C4'-P energy: -35.050 tors. eta vs tors. theta energy: -50.221 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -731.163451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.163451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.147341 (E_RNA) where: Base-Base interactions energy: -524.121 where: short stacking energy: -216.925 Base-Backbone interact. energy: -1.610 local terms energy: -206.416570 where: bonds (distance) C4'-P energy: -45.364 bonds (distance) P-C4' energy: -40.900 flat angles C4'-P-C4' energy: -43.352 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -55.134 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -717.779572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.779572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.079972 (E_RNA) where: Base-Base interactions energy: -511.335 where: short stacking energy: -216.687 Base-Backbone interact. energy: 2.081 local terms energy: -208.826489 where: bonds (distance) C4'-P energy: -41.550 bonds (distance) P-C4' energy: -40.678 flat angles C4'-P-C4' energy: -47.481 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -55.909 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -693.204247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.204247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.816551 (E_RNA) where: Base-Base interactions energy: -496.980 where: short stacking energy: -207.959 Base-Backbone interact. energy: 5.079 local terms energy: -201.915625 where: bonds (distance) C4'-P energy: -42.164 bonds (distance) P-C4' energy: -41.263 flat angles C4'-P-C4' energy: -51.460 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -46.130 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -688.102918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.102918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.545305 (E_RNA) where: Base-Base interactions energy: -507.518 where: short stacking energy: -209.091 Base-Backbone interact. energy: -0.540 local terms energy: -180.487633 where: bonds (distance) C4'-P energy: -37.923 bonds (distance) P-C4' energy: -32.483 flat angles C4'-P-C4' energy: -42.427 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: -47.425 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -898.915691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.915691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.371230 (E_RNA) where: Base-Base interactions energy: -634.530 where: short stacking energy: -259.240 Base-Backbone interact. energy: -0.371 local terms energy: -264.470379 where: bonds (distance) C4'-P energy: -51.572 bonds (distance) P-C4' energy: -53.673 flat angles C4'-P-C4' energy: -55.139 flat angles P-C4'-P energy: -37.911 tors. eta vs tors. theta energy: -66.176 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -895.026312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.026312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.592933 (E_RNA) where: Base-Base interactions energy: -632.596 where: short stacking energy: -272.527 Base-Backbone interact. energy: -1.313 local terms energy: -261.683825 where: bonds (distance) C4'-P energy: -45.257 bonds (distance) P-C4' energy: -49.455 flat angles C4'-P-C4' energy: -58.553 flat angles P-C4'-P energy: -35.712 tors. eta vs tors. theta energy: -72.708 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -857.465102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.465102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.149759 (E_RNA) where: Base-Base interactions energy: -598.574 where: short stacking energy: -253.034 Base-Backbone interact. energy: -0.441 local terms energy: -260.135247 where: bonds (distance) C4'-P energy: -50.566 bonds (distance) P-C4' energy: -47.723 flat angles C4'-P-C4' energy: -54.727 flat angles P-C4'-P energy: -34.884 tors. eta vs tors. theta energy: -72.236 Dist. restrs. and SS energy: 1.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -822.708227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.708227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.031696 (E_RNA) where: Base-Base interactions energy: -585.751 where: short stacking energy: -236.997 Base-Backbone interact. energy: 0.247 local terms energy: -237.528436 where: bonds (distance) C4'-P energy: -45.168 bonds (distance) P-C4' energy: -43.144 flat angles C4'-P-C4' energy: -52.193 flat angles P-C4'-P energy: -35.943 tors. eta vs tors. theta energy: -61.081 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -792.050535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.050535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.356768 (E_RNA) where: Base-Base interactions energy: -560.910 where: short stacking energy: -228.745 Base-Backbone interact. energy: -0.332 local terms energy: -232.115118 where: bonds (distance) C4'-P energy: -31.859 bonds (distance) P-C4' energy: -52.598 flat angles C4'-P-C4' energy: -46.661 flat angles P-C4'-P energy: -35.376 tors. eta vs tors. theta energy: -65.621 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -787.026711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.026711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.740816 (E_RNA) where: Base-Base interactions energy: -571.500 where: short stacking energy: -236.709 Base-Backbone interact. energy: 3.521 local terms energy: -219.762096 where: bonds (distance) C4'-P energy: -32.449 bonds (distance) P-C4' energy: -45.280 flat angles C4'-P-C4' energy: -52.046 flat angles P-C4'-P energy: -26.705 tors. eta vs tors. theta energy: -63.281 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -726.436331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.436331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.749133 (E_RNA) where: Base-Base interactions energy: -513.170 where: short stacking energy: -206.365 Base-Backbone interact. energy: -1.082 local terms energy: -212.497296 where: bonds (distance) C4'-P energy: -40.231 bonds (distance) P-C4' energy: -41.384 flat angles C4'-P-C4' energy: -50.470 flat angles P-C4'-P energy: -26.314 tors. eta vs tors. theta energy: -54.097 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -727.113215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.113215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.697610 (E_RNA) where: Base-Base interactions energy: -528.929 where: short stacking energy: -215.712 Base-Backbone interact. energy: 0.976 local terms energy: -199.744641 where: bonds (distance) C4'-P energy: -30.462 bonds (distance) P-C4' energy: -42.369 flat angles C4'-P-C4' energy: -50.968 flat angles P-C4'-P energy: -28.862 tors. eta vs tors. theta energy: -47.084 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -693.229492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.229492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.286678 (E_RNA) where: Base-Base interactions energy: -527.751 where: short stacking energy: -200.606 Base-Backbone interact. energy: 0.648 local terms energy: -169.183365 where: bonds (distance) C4'-P energy: -26.762 bonds (distance) P-C4' energy: -44.970 flat angles C4'-P-C4' energy: -24.388 flat angles P-C4'-P energy: -27.932 tors. eta vs tors. theta energy: -45.131 Dist. restrs. and SS energy: 3.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -669.731678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.731678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.351919 (E_RNA) where: Base-Base interactions energy: -492.322 where: short stacking energy: -203.997 Base-Backbone interact. energy: 5.239 local terms energy: -183.269376 where: bonds (distance) C4'-P energy: -38.966 bonds (distance) P-C4' energy: -20.680 flat angles C4'-P-C4' energy: -36.350 flat angles P-C4'-P energy: -34.844 tors. eta vs tors. theta energy: -52.430 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -891.696978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.696978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.004962 (E_RNA) where: Base-Base interactions energy: -640.012 where: short stacking energy: -267.250 Base-Backbone interact. energy: -0.384 local terms energy: -252.609522 where: bonds (distance) C4'-P energy: -43.190 bonds (distance) P-C4' energy: -51.751 flat angles C4'-P-C4' energy: -51.804 flat angles P-C4'-P energy: -36.976 tors. eta vs tors. theta energy: -68.889 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -888.487855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.487855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.709613 (E_RNA) where: Base-Base interactions energy: -633.729 where: short stacking energy: -257.631 Base-Backbone interact. energy: -2.400 local terms energy: -252.580595 where: bonds (distance) C4'-P energy: -51.644 bonds (distance) P-C4' energy: -50.407 flat angles C4'-P-C4' energy: -56.460 flat angles P-C4'-P energy: -35.755 tors. eta vs tors. theta energy: -58.314 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -866.662973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.662973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.947012 (E_RNA) where: Base-Base interactions energy: -611.842 where: short stacking energy: -262.633 Base-Backbone interact. energy: -0.652 local terms energy: -255.452768 where: bonds (distance) C4'-P energy: -54.187 bonds (distance) P-C4' energy: -39.877 flat angles C4'-P-C4' energy: -51.196 flat angles P-C4'-P energy: -35.886 tors. eta vs tors. theta energy: -74.306 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -829.285069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.285069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.185602 (E_RNA) where: Base-Base interactions energy: -578.614 where: short stacking energy: -241.825 Base-Backbone interact. energy: -1.930 local terms energy: -249.641957 where: bonds (distance) C4'-P energy: -45.202 bonds (distance) P-C4' energy: -46.921 flat angles C4'-P-C4' energy: -54.621 flat angles P-C4'-P energy: -38.443 tors. eta vs tors. theta energy: -64.454 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -790.075134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.075134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.554736 (E_RNA) where: Base-Base interactions energy: -568.428 where: short stacking energy: -244.473 Base-Backbone interact. energy: -0.933 local terms energy: -221.193661 where: bonds (distance) C4'-P energy: -41.992 bonds (distance) P-C4' energy: -39.403 flat angles C4'-P-C4' energy: -47.881 flat angles P-C4'-P energy: -28.331 tors. eta vs tors. theta energy: -63.586 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -763.651490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.651490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.143105 (E_RNA) where: Base-Base interactions energy: -545.601 where: short stacking energy: -221.278 Base-Backbone interact. energy: 0.168 local terms energy: -219.710446 where: bonds (distance) C4'-P energy: -41.364 bonds (distance) P-C4' energy: -40.990 flat angles C4'-P-C4' energy: -46.948 flat angles P-C4'-P energy: -37.210 tors. eta vs tors. theta energy: -53.198 Dist. restrs. and SS energy: 1.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -734.000356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.000356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.936020 (E_RNA) where: Base-Base interactions energy: -521.366 where: short stacking energy: -206.776 Base-Backbone interact. energy: -0.268 local terms energy: -213.302050 where: bonds (distance) C4'-P energy: -41.705 bonds (distance) P-C4' energy: -47.890 flat angles C4'-P-C4' energy: -41.129 flat angles P-C4'-P energy: -28.743 tors. eta vs tors. theta energy: -53.834 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -705.462273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.462273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.042437 (E_RNA) where: Base-Base interactions energy: -502.033 where: short stacking energy: -194.621 Base-Backbone interact. energy: -0.063 local terms energy: -203.946966 where: bonds (distance) C4'-P energy: -35.242 bonds (distance) P-C4' energy: -39.347 flat angles C4'-P-C4' energy: -53.879 flat angles P-C4'-P energy: -28.755 tors. eta vs tors. theta energy: -46.724 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -678.767771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.767771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.881139 (E_RNA) where: Base-Base interactions energy: -479.959 where: short stacking energy: -183.925 Base-Backbone interact. energy: -1.041 local terms energy: -199.881007 where: bonds (distance) C4'-P energy: -42.047 bonds (distance) P-C4' energy: -41.261 flat angles C4'-P-C4' energy: -36.509 flat angles P-C4'-P energy: -28.717 tors. eta vs tors. theta energy: -51.346 Dist. restrs. and SS energy: 2.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -668.843916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.843916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.951966 (E_RNA) where: Base-Base interactions energy: -471.789 where: short stacking energy: -204.077 Base-Backbone interact. energy: 1.883 local terms energy: -201.046357 where: bonds (distance) C4'-P energy: -45.140 bonds (distance) P-C4' energy: -33.737 flat angles C4'-P-C4' energy: -46.276 flat angles P-C4'-P energy: -31.332 tors. eta vs tors. theta energy: -44.561 Dist. restrs. and SS energy: 2.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -896.466026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.466026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.282547 (E_RNA) where: Base-Base interactions energy: -635.846 where: short stacking energy: -258.913 Base-Backbone interact. energy: 1.195 local terms energy: -262.631288 where: bonds (distance) C4'-P energy: -52.374 bonds (distance) P-C4' energy: -53.510 flat angles C4'-P-C4' energy: -54.220 flat angles P-C4'-P energy: -38.769 tors. eta vs tors. theta energy: -63.759 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -883.563080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.563080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.566667 (E_RNA) where: Base-Base interactions energy: -642.124 where: short stacking energy: -256.888 Base-Backbone interact. energy: -1.713 local terms energy: -240.730475 where: bonds (distance) C4'-P energy: -42.854 bonds (distance) P-C4' energy: -48.641 flat angles C4'-P-C4' energy: -51.590 flat angles P-C4'-P energy: -28.892 tors. eta vs tors. theta energy: -68.753 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -866.982351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.982351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.372006 (E_RNA) where: Base-Base interactions energy: -642.246 where: short stacking energy: -263.929 Base-Backbone interact. energy: 0.189 local terms energy: -225.315027 where: bonds (distance) C4'-P energy: -42.462 bonds (distance) P-C4' energy: -39.198 flat angles C4'-P-C4' energy: -48.866 flat angles P-C4'-P energy: -34.057 tors. eta vs tors. theta energy: -60.732 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -829.399133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.399133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.931524 (E_RNA) where: Base-Base interactions energy: -585.039 where: short stacking energy: -241.172 Base-Backbone interact. energy: -1.172 local terms energy: -243.720569 where: bonds (distance) C4'-P energy: -43.283 bonds (distance) P-C4' energy: -47.329 flat angles C4'-P-C4' energy: -55.336 flat angles P-C4'-P energy: -30.012 tors. eta vs tors. theta energy: -67.760 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -789.558968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.558968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.143955 (E_RNA) where: Base-Base interactions energy: -566.110 where: short stacking energy: -223.998 Base-Backbone interact. energy: 0.213 local terms energy: -224.247206 where: bonds (distance) C4'-P energy: -31.836 bonds (distance) P-C4' energy: -46.162 flat angles C4'-P-C4' energy: -50.904 flat angles P-C4'-P energy: -35.882 tors. eta vs tors. theta energy: -59.463 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -773.369507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.369507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.864547 (E_RNA) where: Base-Base interactions energy: -554.394 where: short stacking energy: -232.723 Base-Backbone interact. energy: -0.374 local terms energy: -221.096626 where: bonds (distance) C4'-P energy: -45.236 bonds (distance) P-C4' energy: -38.926 flat angles C4'-P-C4' energy: -49.055 flat angles P-C4'-P energy: -28.377 tors. eta vs tors. theta energy: -59.503 Dist. restrs. and SS energy: 2.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -753.777274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.777274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.585397 (E_RNA) where: Base-Base interactions energy: -534.801 where: short stacking energy: -216.582 Base-Backbone interact. energy: -0.154 local terms energy: -219.629908 where: bonds (distance) C4'-P energy: -43.383 bonds (distance) P-C4' energy: -42.369 flat angles C4'-P-C4' energy: -49.956 flat angles P-C4'-P energy: -28.953 tors. eta vs tors. theta energy: -54.968 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -724.296825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.296825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.017840 (E_RNA) where: Base-Base interactions energy: -514.127 where: short stacking energy: -202.783 Base-Backbone interact. energy: -1.218 local terms energy: -209.673176 where: bonds (distance) C4'-P energy: -40.283 bonds (distance) P-C4' energy: -39.977 flat angles C4'-P-C4' energy: -46.757 flat angles P-C4'-P energy: -31.011 tors. eta vs tors. theta energy: -51.644 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -698.660725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.660725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.929354 (E_RNA) where: Base-Base interactions energy: -496.344 where: short stacking energy: -197.500 Base-Backbone interact. energy: -1.829 local terms energy: -200.755866 where: bonds (distance) C4'-P energy: -39.184 bonds (distance) P-C4' energy: -38.626 flat angles C4'-P-C4' energy: -48.410 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -50.003 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -653.918758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.918758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.387727 (E_RNA) where: Base-Base interactions energy: -466.985 where: short stacking energy: -187.946 Base-Backbone interact. energy: -1.067 local terms energy: -186.335290 where: bonds (distance) C4'-P energy: -29.944 bonds (distance) P-C4' energy: -36.930 flat angles C4'-P-C4' energy: -45.642 flat angles P-C4'-P energy: -30.632 tors. eta vs tors. theta energy: -43.187 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -906.295180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.295180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.673694 (E_RNA) where: Base-Base interactions energy: -640.256 where: short stacking energy: -271.426 Base-Backbone interact. energy: -0.207 local terms energy: -266.210480 where: bonds (distance) C4'-P energy: -49.650 bonds (distance) P-C4' energy: -52.283 flat angles C4'-P-C4' energy: -55.739 flat angles P-C4'-P energy: -35.093 tors. eta vs tors. theta energy: -73.446 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -889.384207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.384207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.172715 (E_RNA) where: Base-Base interactions energy: -623.463 where: short stacking energy: -259.341 Base-Backbone interact. energy: 0.294 local terms energy: -267.003683 where: bonds (distance) C4'-P energy: -45.192 bonds (distance) P-C4' energy: -54.025 flat angles C4'-P-C4' energy: -56.110 flat angles P-C4'-P energy: -42.565 tors. eta vs tors. theta energy: -69.111 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -866.179506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.179506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.592097 (E_RNA) where: Base-Base interactions energy: -618.624 where: short stacking energy: -253.098 Base-Backbone interact. energy: -0.844 local terms energy: -247.124327 where: bonds (distance) C4'-P energy: -46.245 bonds (distance) P-C4' energy: -48.508 flat angles C4'-P-C4' energy: -55.323 flat angles P-C4'-P energy: -27.030 tors. eta vs tors. theta energy: -70.018 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -859.983894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.983894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.179711 (E_RNA) where: Base-Base interactions energy: -635.275 where: short stacking energy: -264.143 Base-Backbone interact. energy: 0.017 local terms energy: -224.921685 where: bonds (distance) C4'-P energy: -41.508 bonds (distance) P-C4' energy: -40.716 flat angles C4'-P-C4' energy: -47.849 flat angles P-C4'-P energy: -33.950 tors. eta vs tors. theta energy: -60.898 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -795.458151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.458151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.682241 (E_RNA) where: Base-Base interactions energy: -564.801 where: short stacking energy: -237.150 Base-Backbone interact. energy: 2.319 local terms energy: -234.200306 where: bonds (distance) C4'-P energy: -42.137 bonds (distance) P-C4' energy: -42.013 flat angles C4'-P-C4' energy: -54.421 flat angles P-C4'-P energy: -31.033 tors. eta vs tors. theta energy: -64.597 Dist. restrs. and SS energy: 1.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -766.038143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.038143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.211436 (E_RNA) where: Base-Base interactions energy: -552.974 where: short stacking energy: -223.095 Base-Backbone interact. energy: -1.161 local terms energy: -213.077022 where: bonds (distance) C4'-P energy: -39.996 bonds (distance) P-C4' energy: -38.869 flat angles C4'-P-C4' energy: -41.274 flat angles P-C4'-P energy: -32.668 tors. eta vs tors. theta energy: -60.271 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -723.151407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.151407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.409935 (E_RNA) where: Base-Base interactions energy: -516.936 where: short stacking energy: -207.072 Base-Backbone interact. energy: -1.129 local terms energy: -205.344740 where: bonds (distance) C4'-P energy: -38.497 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -53.920 flat angles P-C4'-P energy: -32.439 tors. eta vs tors. theta energy: -50.695 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -737.185624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.185624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.722508 (E_RNA) where: Base-Base interactions energy: -527.620 where: short stacking energy: -221.965 Base-Backbone interact. energy: -2.735 local terms energy: -208.367864 where: bonds (distance) C4'-P energy: -41.340 bonds (distance) P-C4' energy: -34.748 flat angles C4'-P-C4' energy: -43.416 flat angles P-C4'-P energy: -31.423 tors. eta vs tors. theta energy: -57.441 Dist. restrs. and SS energy: 1.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -671.002174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.002174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.771776 (E_RNA) where: Base-Base interactions energy: -489.937 where: short stacking energy: -204.054 Base-Backbone interact. energy: -0.934 local terms energy: -183.901536 where: bonds (distance) C4'-P energy: -39.052 bonds (distance) P-C4' energy: -33.445 flat angles C4'-P-C4' energy: -44.244 flat angles P-C4'-P energy: -29.153 tors. eta vs tors. theta energy: -38.008 Dist. restrs. and SS energy: 3.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -669.505769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.505769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.157213 (E_RNA) where: Base-Base interactions energy: -504.544 where: short stacking energy: -207.097 Base-Backbone interact. energy: -1.326 local terms energy: -164.287589 where: bonds (distance) C4'-P energy: -28.751 bonds (distance) P-C4' energy: -25.890 flat angles C4'-P-C4' energy: -42.044 flat angles P-C4'-P energy: -26.198 tors. eta vs tors. theta energy: -41.405 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -925.337895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.337895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.813157 (E_RNA) where: Base-Base interactions energy: -664.204 where: short stacking energy: -279.127 Base-Backbone interact. energy: -1.985 local terms energy: -259.623450 where: bonds (distance) C4'-P energy: -45.438 bonds (distance) P-C4' energy: -53.294 flat angles C4'-P-C4' energy: -51.372 flat angles P-C4'-P energy: -36.488 tors. eta vs tors. theta energy: -73.031 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -878.156597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.156597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.617630 (E_RNA) where: Base-Base interactions energy: -609.953 where: short stacking energy: -255.546 Base-Backbone interact. energy: -0.491 local terms energy: -268.173758 where: bonds (distance) C4'-P energy: -56.355 bonds (distance) P-C4' energy: -49.128 flat angles C4'-P-C4' energy: -53.360 flat angles P-C4'-P energy: -35.295 tors. eta vs tors. theta energy: -74.035 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -843.201334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.201334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.491262 (E_RNA) where: Base-Base interactions energy: -594.415 where: short stacking energy: -239.347 Base-Backbone interact. energy: -2.473 local terms energy: -247.604120 where: bonds (distance) C4'-P energy: -48.817 bonds (distance) P-C4' energy: -49.317 flat angles C4'-P-C4' energy: -49.764 flat angles P-C4'-P energy: -31.295 tors. eta vs tors. theta energy: -68.411 Dist. restrs. and SS energy: 1.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -825.123466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.123466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.486223 (E_RNA) where: Base-Base interactions energy: -613.294 where: short stacking energy: -240.800 Base-Backbone interact. energy: 7.582 local terms energy: -219.773954 where: bonds (distance) C4'-P energy: -40.343 bonds (distance) P-C4' energy: -37.668 flat angles C4'-P-C4' energy: -50.957 flat angles P-C4'-P energy: -32.703 tors. eta vs tors. theta energy: -58.103 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -804.292273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.292273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.325424 (E_RNA) where: Base-Base interactions energy: -583.378 where: short stacking energy: -230.710 Base-Backbone interact. energy: 0.420 local terms energy: -222.367419 where: bonds (distance) C4'-P energy: -44.455 bonds (distance) P-C4' energy: -41.963 flat angles C4'-P-C4' energy: -49.398 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -62.419 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -770.508825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.508825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.020763 (E_RNA) where: Base-Base interactions energy: -548.098 where: short stacking energy: -216.015 Base-Backbone interact. energy: -1.458 local terms energy: -221.463800 where: bonds (distance) C4'-P energy: -46.012 bonds (distance) P-C4' energy: -34.844 flat angles C4'-P-C4' energy: -53.552 flat angles P-C4'-P energy: -36.904 tors. eta vs tors. theta energy: -50.153 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -747.972921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.972921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.558777 (E_RNA) where: Base-Base interactions energy: -532.687 where: short stacking energy: -224.432 Base-Backbone interact. energy: -0.441 local terms energy: -215.431260 where: bonds (distance) C4'-P energy: -34.259 bonds (distance) P-C4' energy: -51.192 flat angles C4'-P-C4' energy: -44.449 flat angles P-C4'-P energy: -29.004 tors. eta vs tors. theta energy: -56.527 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -688.345386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.345386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.480561 (E_RNA) where: Base-Base interactions energy: -498.627 where: short stacking energy: -189.253 Base-Backbone interact. energy: -0.669 local terms energy: -189.185285 where: bonds (distance) C4'-P energy: -48.054 bonds (distance) P-C4' energy: -38.966 flat angles C4'-P-C4' energy: -37.986 flat angles P-C4'-P energy: -30.240 tors. eta vs tors. theta energy: -33.940 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -705.330258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.330258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.756776 (E_RNA) where: Base-Base interactions energy: -503.013 where: short stacking energy: -188.525 Base-Backbone interact. energy: -1.983 local terms energy: -200.760070 where: bonds (distance) C4'-P energy: -44.255 bonds (distance) P-C4' energy: -41.114 flat angles C4'-P-C4' energy: -44.952 flat angles P-C4'-P energy: -27.715 tors. eta vs tors. theta energy: -42.723 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -690.543383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.543383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.177814 (E_RNA) where: Base-Base interactions energy: -490.129 where: short stacking energy: -193.524 Base-Backbone interact. energy: 4.172 local terms energy: -205.220399 where: bonds (distance) C4'-P energy: -39.474 bonds (distance) P-C4' energy: -46.949 flat angles C4'-P-C4' energy: -46.001 flat angles P-C4'-P energy: -30.989 tors. eta vs tors. theta energy: -41.808 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -905.319667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.319667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.762430 (E_RNA) where: Base-Base interactions energy: -642.372 where: short stacking energy: -268.416 Base-Backbone interact. energy: -1.146 local terms energy: -263.244537 where: bonds (distance) C4'-P energy: -44.451 bonds (distance) P-C4' energy: -52.408 flat angles C4'-P-C4' energy: -58.152 flat angles P-C4'-P energy: -38.470 tors. eta vs tors. theta energy: -69.764 Dist. restrs. and SS energy: 1.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -895.566672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.566672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.416935 (E_RNA) where: Base-Base interactions energy: -656.164 where: short stacking energy: -276.194 Base-Backbone interact. energy: 0.755 local terms energy: -242.007063 where: bonds (distance) C4'-P energy: -42.493 bonds (distance) P-C4' energy: -41.137 flat angles C4'-P-C4' energy: -56.345 flat angles P-C4'-P energy: -30.542 tors. eta vs tors. theta energy: -71.490 Dist. restrs. and SS energy: 1.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -855.712495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.712495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.018011 (E_RNA) where: Base-Base interactions energy: -593.222 where: short stacking energy: -252.881 Base-Backbone interact. energy: -2.216 local terms energy: -260.580698 where: bonds (distance) C4'-P energy: -49.585 bonds (distance) P-C4' energy: -52.559 flat angles C4'-P-C4' energy: -48.729 flat angles P-C4'-P energy: -40.207 tors. eta vs tors. theta energy: -69.501 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -834.889867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.889867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.255971 (E_RNA) where: Base-Base interactions energy: -593.048 where: short stacking energy: -230.333 Base-Backbone interact. energy: -0.847 local terms energy: -241.361310 where: bonds (distance) C4'-P energy: -47.125 bonds (distance) P-C4' energy: -52.068 flat angles C4'-P-C4' energy: -56.487 flat angles P-C4'-P energy: -28.837 tors. eta vs tors. theta energy: -56.845 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -802.280911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.280911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.063356 (E_RNA) where: Base-Base interactions energy: -577.318 where: short stacking energy: -240.971 Base-Backbone interact. energy: -1.318 local terms energy: -225.426868 where: bonds (distance) C4'-P energy: -38.648 bonds (distance) P-C4' energy: -47.290 flat angles C4'-P-C4' energy: -44.875 flat angles P-C4'-P energy: -30.703 tors. eta vs tors. theta energy: -63.910 Dist. restrs. and SS energy: 1.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -738.395234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.395234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.892443 (E_RNA) where: Base-Base interactions energy: -532.416 where: short stacking energy: -198.911 Base-Backbone interact. energy: -0.603 local terms energy: -205.873974 where: bonds (distance) C4'-P energy: -45.234 bonds (distance) P-C4' energy: -44.030 flat angles C4'-P-C4' energy: -42.878 flat angles P-C4'-P energy: -29.287 tors. eta vs tors. theta energy: -44.444 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -738.499517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.499517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.401724 (E_RNA) where: Base-Base interactions energy: -521.795 where: short stacking energy: -214.328 Base-Backbone interact. energy: -1.123 local terms energy: -216.483395 where: bonds (distance) C4'-P energy: -44.032 bonds (distance) P-C4' energy: -40.235 flat angles C4'-P-C4' energy: -45.215 flat angles P-C4'-P energy: -36.043 tors. eta vs tors. theta energy: -50.959 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -733.637886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.637886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.696010 (E_RNA) where: Base-Base interactions energy: -534.772 where: short stacking energy: -220.635 Base-Backbone interact. energy: -0.314 local terms energy: -199.610033 where: bonds (distance) C4'-P energy: -24.830 bonds (distance) P-C4' energy: -36.538 flat angles C4'-P-C4' energy: -47.599 flat angles P-C4'-P energy: -35.031 tors. eta vs tors. theta energy: -55.612 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -694.954110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.954110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.007608 (E_RNA) where: Base-Base interactions energy: -504.424 where: short stacking energy: -202.878 Base-Backbone interact. energy: 1.584 local terms energy: -193.168274 where: bonds (distance) C4'-P energy: -41.395 bonds (distance) P-C4' energy: -43.768 flat angles C4'-P-C4' energy: -36.922 flat angles P-C4'-P energy: -32.057 tors. eta vs tors. theta energy: -39.026 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -725.792551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.792551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.963769 (E_RNA) where: Base-Base interactions energy: -516.431 where: short stacking energy: -205.861 Base-Backbone interact. energy: -1.310 local terms energy: -208.221872 where: bonds (distance) C4'-P energy: -41.040 bonds (distance) P-C4' energy: -32.689 flat angles C4'-P-C4' energy: -46.921 flat angles P-C4'-P energy: -38.948 tors. eta vs tors. theta energy: -48.624 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -915.678894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.678894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.824872 (E_RNA) where: Base-Base interactions energy: -644.132 where: short stacking energy: -258.126 Base-Backbone interact. energy: -1.666 local terms energy: -271.026391 where: bonds (distance) C4'-P energy: -47.223 bonds (distance) P-C4' energy: -51.493 flat angles C4'-P-C4' energy: -55.676 flat angles P-C4'-P energy: -46.526 tors. eta vs tors. theta energy: -70.108 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -880.538252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.538252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.588923 (E_RNA) where: Base-Base interactions energy: -618.829 where: short stacking energy: -253.476 Base-Backbone interact. energy: 0.953 local terms energy: -263.713132 where: bonds (distance) C4'-P energy: -51.076 bonds (distance) P-C4' energy: -53.205 flat angles C4'-P-C4' energy: -52.492 flat angles P-C4'-P energy: -37.096 tors. eta vs tors. theta energy: -69.843 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -855.918391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.918391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.644991 (E_RNA) where: Base-Base interactions energy: -604.426 where: short stacking energy: -261.789 Base-Backbone interact. energy: -0.828 local terms energy: -251.391792 where: bonds (distance) C4'-P energy: -37.721 bonds (distance) P-C4' energy: -48.739 flat angles C4'-P-C4' energy: -57.376 flat angles P-C4'-P energy: -34.914 tors. eta vs tors. theta energy: -72.641 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -815.394054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.394054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.659790 (E_RNA) where: Base-Base interactions energy: -578.716 where: short stacking energy: -231.336 Base-Backbone interact. energy: -0.108 local terms energy: -236.836152 where: bonds (distance) C4'-P energy: -42.565 bonds (distance) P-C4' energy: -40.160 flat angles C4'-P-C4' energy: -54.937 flat angles P-C4'-P energy: -34.304 tors. eta vs tors. theta energy: -64.871 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -806.505604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.505604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.783146 (E_RNA) where: Base-Base interactions energy: -588.200 where: short stacking energy: -216.616 Base-Backbone interact. energy: -1.565 local terms energy: -217.018092 where: bonds (distance) C4'-P energy: -39.785 bonds (distance) P-C4' energy: -39.902 flat angles C4'-P-C4' energy: -47.023 flat angles P-C4'-P energy: -33.325 tors. eta vs tors. theta energy: -56.984 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -761.598462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.598462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.317663 (E_RNA) where: Base-Base interactions energy: -547.644 where: short stacking energy: -216.213 Base-Backbone interact. energy: -0.449 local terms energy: -214.225243 where: bonds (distance) C4'-P energy: -41.920 bonds (distance) P-C4' energy: -48.087 flat angles C4'-P-C4' energy: -48.831 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -51.863 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -749.983570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.983570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.230141 (E_RNA) where: Base-Base interactions energy: -545.532 where: short stacking energy: -224.860 Base-Backbone interact. energy: -1.536 local terms energy: -203.162373 where: bonds (distance) C4'-P energy: -32.893 bonds (distance) P-C4' energy: -39.582 flat angles C4'-P-C4' energy: -47.932 flat angles P-C4'-P energy: -26.846 tors. eta vs tors. theta energy: -55.909 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -718.341526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.341526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.411649 (E_RNA) where: Base-Base interactions energy: -503.161 where: short stacking energy: -208.874 Base-Backbone interact. energy: -0.953 local terms energy: -215.297969 where: bonds (distance) C4'-P energy: -38.639 bonds (distance) P-C4' energy: -41.508 flat angles C4'-P-C4' energy: -43.424 flat angles P-C4'-P energy: -37.841 tors. eta vs tors. theta energy: -53.886 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -690.869398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.869398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.414845 (E_RNA) where: Base-Base interactions energy: -495.585 where: short stacking energy: -194.500 Base-Backbone interact. energy: 1.630 local terms energy: -197.460281 where: bonds (distance) C4'-P energy: -35.909 bonds (distance) P-C4' energy: -46.534 flat angles C4'-P-C4' energy: -44.355 flat angles P-C4'-P energy: -31.908 tors. eta vs tors. theta energy: -38.754 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -679.851224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.851224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.497763 (E_RNA) where: Base-Base interactions energy: -488.069 where: short stacking energy: -197.997 Base-Backbone interact. energy: -0.702 local terms energy: -191.726482 where: bonds (distance) C4'-P energy: -39.625 bonds (distance) P-C4' energy: -33.009 flat angles C4'-P-C4' energy: -42.713 flat angles P-C4'-P energy: -28.595 tors. eta vs tors. theta energy: -47.785 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -902.427579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.427579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.650619 (E_RNA) where: Base-Base interactions energy: -641.377 where: short stacking energy: -269.564 Base-Backbone interact. energy: -1.965 local terms energy: -259.308811 where: bonds (distance) C4'-P energy: -51.594 bonds (distance) P-C4' energy: -47.348 flat angles C4'-P-C4' energy: -54.073 flat angles P-C4'-P energy: -34.819 tors. eta vs tors. theta energy: -71.474 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -891.835196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.835196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.224126 (E_RNA) where: Base-Base interactions energy: -644.337 where: short stacking energy: -270.066 Base-Backbone interact. energy: -0.908 local terms energy: -247.979513 where: bonds (distance) C4'-P energy: -46.371 bonds (distance) P-C4' energy: -48.869 flat angles C4'-P-C4' energy: -47.850 flat angles P-C4'-P energy: -31.550 tors. eta vs tors. theta energy: -73.339 Dist. restrs. and SS energy: 1.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -846.673031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.673031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.486473 (E_RNA) where: Base-Base interactions energy: -581.908 where: short stacking energy: -227.799 Base-Backbone interact. energy: -0.479 local terms energy: -265.099302 where: bonds (distance) C4'-P energy: -53.227 bonds (distance) P-C4' energy: -47.855 flat angles C4'-P-C4' energy: -56.265 flat angles P-C4'-P energy: -41.625 tors. eta vs tors. theta energy: -66.128 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -819.075611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.075611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.597502 (E_RNA) where: Base-Base interactions energy: -578.168 where: short stacking energy: -238.939 Base-Backbone interact. energy: -1.580 local terms energy: -239.848847 where: bonds (distance) C4'-P energy: -39.947 bonds (distance) P-C4' energy: -48.065 flat angles C4'-P-C4' energy: -52.876 flat angles P-C4'-P energy: -32.858 tors. eta vs tors. theta energy: -66.104 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -815.971835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.971835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.362637 (E_RNA) where: Base-Base interactions energy: -579.760 where: short stacking energy: -239.912 Base-Backbone interact. energy: -1.229 local terms energy: -235.374019 where: bonds (distance) C4'-P energy: -35.047 bonds (distance) P-C4' energy: -49.908 flat angles C4'-P-C4' energy: -43.744 flat angles P-C4'-P energy: -35.285 tors. eta vs tors. theta energy: -71.390 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -776.364829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.364829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.496521 (E_RNA) where: Base-Base interactions energy: -552.354 where: short stacking energy: -231.600 Base-Backbone interact. energy: -0.622 local terms energy: -224.520344 where: bonds (distance) C4'-P energy: -48.550 bonds (distance) P-C4' energy: -34.121 flat angles C4'-P-C4' energy: -52.951 flat angles P-C4'-P energy: -29.069 tors. eta vs tors. theta energy: -59.830 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -744.719835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.719835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.542884 (E_RNA) where: Base-Base interactions energy: -524.143 where: short stacking energy: -228.308 Base-Backbone interact. energy: 1.644 local terms energy: -223.043463 where: bonds (distance) C4'-P energy: -44.055 bonds (distance) P-C4' energy: -49.855 flat angles C4'-P-C4' energy: -41.192 flat angles P-C4'-P energy: -33.830 tors. eta vs tors. theta energy: -54.111 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -715.307267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.307267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.378810 (E_RNA) where: Base-Base interactions energy: -507.995 where: short stacking energy: -203.665 Base-Backbone interact. energy: -1.210 local terms energy: -207.173920 where: bonds (distance) C4'-P energy: -38.920 bonds (distance) P-C4' energy: -41.543 flat angles C4'-P-C4' energy: -46.209 flat angles P-C4'-P energy: -30.330 tors. eta vs tors. theta energy: -50.172 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -696.503677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.503677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.973186 (E_RNA) where: Base-Base interactions energy: -480.937 where: short stacking energy: -202.515 Base-Backbone interact. energy: -1.402 local terms energy: -214.634739 where: bonds (distance) C4'-P energy: -41.206 bonds (distance) P-C4' energy: -41.153 flat angles C4'-P-C4' energy: -45.690 flat angles P-C4'-P energy: -34.381 tors. eta vs tors. theta energy: -52.205 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -701.011163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.011163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.874119 (E_RNA) where: Base-Base interactions energy: -488.675 where: short stacking energy: -190.828 Base-Backbone interact. energy: -0.554 local terms energy: -212.645615 where: bonds (distance) C4'-P energy: -39.994 bonds (distance) P-C4' energy: -48.235 flat angles C4'-P-C4' energy: -41.422 flat angles P-C4'-P energy: -30.490 tors. eta vs tors. theta energy: -52.504 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -912.866801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.866801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.036090 (E_RNA) where: Base-Base interactions energy: -654.376 where: short stacking energy: -277.663 Base-Backbone interact. energy: -2.632 local terms energy: -256.028404 where: bonds (distance) C4'-P energy: -43.454 bonds (distance) P-C4' energy: -47.501 flat angles C4'-P-C4' energy: -56.079 flat angles P-C4'-P energy: -32.624 tors. eta vs tors. theta energy: -76.370 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -859.102112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.102112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.449024 (E_RNA) where: Base-Base interactions energy: -601.328 where: short stacking energy: -247.127 Base-Backbone interact. energy: -0.947 local terms energy: -258.174109 where: bonds (distance) C4'-P energy: -50.484 bonds (distance) P-C4' energy: -49.687 flat angles C4'-P-C4' energy: -57.023 flat angles P-C4'-P energy: -34.028 tors. eta vs tors. theta energy: -66.953 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -875.560351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.560351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.828232 (E_RNA) where: Base-Base interactions energy: -619.190 where: short stacking energy: -257.330 Base-Backbone interact. energy: -0.238 local terms energy: -257.400170 where: bonds (distance) C4'-P energy: -46.859 bonds (distance) P-C4' energy: -46.837 flat angles C4'-P-C4' energy: -52.423 flat angles P-C4'-P energy: -38.276 tors. eta vs tors. theta energy: -73.005 Dist. restrs. and SS energy: 1.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -840.338020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.338020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.366497 (E_RNA) where: Base-Base interactions energy: -588.654 where: short stacking energy: -257.605 Base-Backbone interact. energy: -0.933 local terms energy: -251.779245 where: bonds (distance) C4'-P energy: -42.038 bonds (distance) P-C4' energy: -47.359 flat angles C4'-P-C4' energy: -60.560 flat angles P-C4'-P energy: -36.614 tors. eta vs tors. theta energy: -65.209 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -811.033013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.033013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.907906 (E_RNA) where: Base-Base interactions energy: -568.203 where: short stacking energy: -230.478 Base-Backbone interact. energy: -1.160 local terms energy: -243.545405 where: bonds (distance) C4'-P energy: -39.187 bonds (distance) P-C4' energy: -51.659 flat angles C4'-P-C4' energy: -51.094 flat angles P-C4'-P energy: -37.873 tors. eta vs tors. theta energy: -63.732 Dist. restrs. and SS energy: 1.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -724.089062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.089062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.142260 (E_RNA) where: Base-Base interactions energy: -514.137 where: short stacking energy: -201.833 Base-Backbone interact. energy: -0.476 local terms energy: -211.529661 where: bonds (distance) C4'-P energy: -44.116 bonds (distance) P-C4' energy: -37.848 flat angles C4'-P-C4' energy: -52.786 flat angles P-C4'-P energy: -36.752 tors. eta vs tors. theta energy: -40.028 Dist. restrs. and SS energy: 2.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -759.103189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.103189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.645534 (E_RNA) where: Base-Base interactions energy: -546.745 where: short stacking energy: -212.310 Base-Backbone interact. energy: -1.230 local terms energy: -211.669975 where: bonds (distance) C4'-P energy: -33.419 bonds (distance) P-C4' energy: -48.107 flat angles C4'-P-C4' energy: -41.266 flat angles P-C4'-P energy: -33.346 tors. eta vs tors. theta energy: -55.532 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -692.221425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.221425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.197619 (E_RNA) where: Base-Base interactions energy: -504.513 where: short stacking energy: -206.981 Base-Backbone interact. energy: -0.956 local terms energy: -188.728869 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -47.592 flat angles C4'-P-C4' energy: -50.853 flat angles P-C4'-P energy: -24.941 tors. eta vs tors. theta energy: -42.479 Dist. restrs. and SS energy: 1.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -702.968218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.968218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.601990 (E_RNA) where: Base-Base interactions energy: -499.076 where: short stacking energy: -193.089 Base-Backbone interact. energy: -1.714 local terms energy: -203.812228 where: bonds (distance) C4'-P energy: -49.521 bonds (distance) P-C4' energy: -42.679 flat angles C4'-P-C4' energy: -40.663 flat angles P-C4'-P energy: -28.198 tors. eta vs tors. theta energy: -42.751 Dist. restrs. and SS energy: 1.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -634.990740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.990740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.200629 (E_RNA) where: Base-Base interactions energy: -463.143 where: short stacking energy: -184.048 Base-Backbone interact. energy: -1.241 local terms energy: -172.816906 where: bonds (distance) C4'-P energy: -32.309 bonds (distance) P-C4' energy: -35.435 flat angles C4'-P-C4' energy: -43.945 flat angles P-C4'-P energy: -28.391 tors. eta vs tors. theta energy: -32.737 Dist. restrs. and SS energy: 2.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -909.475576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.475576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.854347 (E_RNA) where: Base-Base interactions energy: -640.050 where: short stacking energy: -271.793 Base-Backbone interact. energy: -0.877 local terms energy: -268.927624 where: bonds (distance) C4'-P energy: -50.185 bonds (distance) P-C4' energy: -56.543 flat angles C4'-P-C4' energy: -52.048 flat angles P-C4'-P energy: -39.184 tors. eta vs tors. theta energy: -70.966 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -874.159742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.159742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.078099 (E_RNA) where: Base-Base interactions energy: -614.673 where: short stacking energy: -241.450 Base-Backbone interact. energy: -0.163 local terms energy: -260.242991 where: bonds (distance) C4'-P energy: -43.365 bonds (distance) P-C4' energy: -47.151 flat angles C4'-P-C4' energy: -60.117 flat angles P-C4'-P energy: -43.008 tors. eta vs tors. theta energy: -66.602 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -894.403042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.403042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.999800 (E_RNA) where: Base-Base interactions energy: -648.867 where: short stacking energy: -270.484 Base-Backbone interact. energy: -1.519 local terms energy: -244.613891 where: bonds (distance) C4'-P energy: -43.191 bonds (distance) P-C4' energy: -41.950 flat angles C4'-P-C4' energy: -53.479 flat angles P-C4'-P energy: -27.030 tors. eta vs tors. theta energy: -78.963 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -817.890691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.890691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.050879 (E_RNA) where: Base-Base interactions energy: -589.995 where: short stacking energy: -247.542 Base-Backbone interact. energy: -0.437 local terms energy: -227.618671 where: bonds (distance) C4'-P energy: -41.042 bonds (distance) P-C4' energy: -49.766 flat angles C4'-P-C4' energy: -45.506 flat angles P-C4'-P energy: -36.092 tors. eta vs tors. theta energy: -55.213 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -818.492825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.492825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.056976 (E_RNA) where: Base-Base interactions energy: -568.758 where: short stacking energy: -224.571 Base-Backbone interact. energy: -0.731 local terms energy: -249.567999 where: bonds (distance) C4'-P energy: -51.347 bonds (distance) P-C4' energy: -54.527 flat angles C4'-P-C4' energy: -50.987 flat angles P-C4'-P energy: -28.229 tors. eta vs tors. theta energy: -64.478 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -729.304769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.304769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.838761 (E_RNA) where: Base-Base interactions energy: -528.685 where: short stacking energy: -201.480 Base-Backbone interact. energy: -2.784 local terms energy: -198.369866 where: bonds (distance) C4'-P energy: -42.913 bonds (distance) P-C4' energy: -48.991 flat angles C4'-P-C4' energy: -39.532 flat angles P-C4'-P energy: -26.596 tors. eta vs tors. theta energy: -40.337 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -756.477361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.477361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.750705 (E_RNA) where: Base-Base interactions energy: -559.976 where: short stacking energy: -219.170 Base-Backbone interact. energy: -0.097 local terms energy: -196.677608 where: bonds (distance) C4'-P energy: -37.151 bonds (distance) P-C4' energy: -42.185 flat angles C4'-P-C4' energy: -41.404 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -54.103 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -711.584129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.584129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.928136 (E_RNA) where: Base-Base interactions energy: -520.695 where: short stacking energy: -213.778 Base-Backbone interact. energy: 1.432 local terms energy: -192.665631 where: bonds (distance) C4'-P energy: -31.321 bonds (distance) P-C4' energy: -42.429 flat angles C4'-P-C4' energy: -37.663 flat angles P-C4'-P energy: -32.000 tors. eta vs tors. theta energy: -49.253 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -701.293996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.293996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.894370 (E_RNA) where: Base-Base interactions energy: -502.340 where: short stacking energy: -207.801 Base-Backbone interact. energy: -0.655 local terms energy: -198.898675 where: bonds (distance) C4'-P energy: -40.204 bonds (distance) P-C4' energy: -41.205 flat angles C4'-P-C4' energy: -35.919 flat angles P-C4'-P energy: -31.463 tors. eta vs tors. theta energy: -50.108 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -642.367138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.367138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.850119 (E_RNA) where: Base-Base interactions energy: -458.482 where: short stacking energy: -188.902 Base-Backbone interact. energy: -1.025 local terms energy: -186.342967 where: bonds (distance) C4'-P energy: -40.770 bonds (distance) P-C4' energy: -44.742 flat angles C4'-P-C4' energy: -39.112 flat angles P-C4'-P energy: -15.442 tors. eta vs tors. theta energy: -46.277 Dist. restrs. and SS energy: 3.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -901.954787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.954787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.308678 (E_RNA) where: Base-Base interactions energy: -642.369 where: short stacking energy: -279.689 Base-Backbone interact. energy: -0.781 local terms energy: -260.159175 where: bonds (distance) C4'-P energy: -50.955 bonds (distance) P-C4' energy: -46.487 flat angles C4'-P-C4' energy: -59.892 flat angles P-C4'-P energy: -34.092 tors. eta vs tors. theta energy: -68.732 Dist. restrs. and SS energy: 1.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -870.317096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.317096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.092801 (E_RNA) where: Base-Base interactions energy: -609.278 where: short stacking energy: -252.138 Base-Backbone interact. energy: -1.525 local terms energy: -260.289832 where: bonds (distance) C4'-P energy: -44.279 bonds (distance) P-C4' energy: -45.525 flat angles C4'-P-C4' energy: -52.357 flat angles P-C4'-P energy: -43.726 tors. eta vs tors. theta energy: -74.403 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -857.258312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.258312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.907973 (E_RNA) where: Base-Base interactions energy: -593.451 where: short stacking energy: -241.049 Base-Backbone interact. energy: -2.907 local terms energy: -262.549453 where: bonds (distance) C4'-P energy: -56.149 bonds (distance) P-C4' energy: -49.959 flat angles C4'-P-C4' energy: -47.098 flat angles P-C4'-P energy: -39.644 tors. eta vs tors. theta energy: -69.700 Dist. restrs. and SS energy: 1.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -860.033931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.033931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.649054 (E_RNA) where: Base-Base interactions energy: -619.818 where: short stacking energy: -237.822 Base-Backbone interact. energy: -1.750 local terms energy: -239.081132 where: bonds (distance) C4'-P energy: -39.307 bonds (distance) P-C4' energy: -44.988 flat angles C4'-P-C4' energy: -49.802 flat angles P-C4'-P energy: -37.658 tors. eta vs tors. theta energy: -67.326 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -802.748721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.748721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.965813 (E_RNA) where: Base-Base interactions energy: -564.823 where: short stacking energy: -239.784 Base-Backbone interact. energy: -2.136 local terms energy: -237.006452 where: bonds (distance) C4'-P energy: -44.299 bonds (distance) P-C4' energy: -49.911 flat angles C4'-P-C4' energy: -47.374 flat angles P-C4'-P energy: -37.238 tors. eta vs tors. theta energy: -58.185 Dist. restrs. and SS energy: 1.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -800.405145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.405145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.171728 (E_RNA) where: Base-Base interactions energy: -579.572 where: short stacking energy: -245.490 Base-Backbone interact. energy: 0.491 local terms energy: -222.090530 where: bonds (distance) C4'-P energy: -43.076 bonds (distance) P-C4' energy: -39.965 flat angles C4'-P-C4' energy: -42.316 flat angles P-C4'-P energy: -37.085 tors. eta vs tors. theta energy: -59.649 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -732.723083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.723083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.956044 (E_RNA) where: Base-Base interactions energy: -518.543 where: short stacking energy: -214.385 Base-Backbone interact. energy: -1.707 local terms energy: -214.705705 where: bonds (distance) C4'-P energy: -45.252 bonds (distance) P-C4' energy: -37.569 flat angles C4'-P-C4' energy: -46.890 flat angles P-C4'-P energy: -34.013 tors. eta vs tors. theta energy: -50.981 Dist. restrs. and SS energy: 2.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -732.276142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.276142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.484702 (E_RNA) where: Base-Base interactions energy: -539.767 where: short stacking energy: -214.339 Base-Backbone interact. energy: -0.002 local terms energy: -193.715697 where: bonds (distance) C4'-P energy: -25.661 bonds (distance) P-C4' energy: -35.440 flat angles C4'-P-C4' energy: -52.676 flat angles P-C4'-P energy: -28.755 tors. eta vs tors. theta energy: -51.184 Dist. restrs. and SS energy: 1.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -736.788987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.788987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.438369 (E_RNA) where: Base-Base interactions energy: -519.514 where: short stacking energy: -202.278 Base-Backbone interact. energy: -1.517 local terms energy: -216.406747 where: bonds (distance) C4'-P energy: -38.632 bonds (distance) P-C4' energy: -52.239 flat angles C4'-P-C4' energy: -46.511 flat angles P-C4'-P energy: -32.552 tors. eta vs tors. theta energy: -46.473 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -666.578073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.578073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.232502 (E_RNA) where: Base-Base interactions energy: -466.311 where: short stacking energy: -185.361 Base-Backbone interact. energy: -1.483 local terms energy: -201.438376 where: bonds (distance) C4'-P energy: -39.622 bonds (distance) P-C4' energy: -44.627 flat angles C4'-P-C4' energy: -38.355 flat angles P-C4'-P energy: -33.508 tors. eta vs tors. theta energy: -45.326 Dist. restrs. and SS energy: 2.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -889.628118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.628118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.704402 (E_RNA) where: Base-Base interactions energy: -625.590 where: short stacking energy: -269.844 Base-Backbone interact. energy: -1.208 local terms energy: -263.906813 where: bonds (distance) C4'-P energy: -44.412 bonds (distance) P-C4' energy: -52.552 flat angles C4'-P-C4' energy: -55.406 flat angles P-C4'-P energy: -41.917 tors. eta vs tors. theta energy: -69.620 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -875.469747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.469747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.588743 (E_RNA) where: Base-Base interactions energy: -614.590 where: short stacking energy: -248.761 Base-Backbone interact. energy: 0.540 local terms energy: -261.538443 where: bonds (distance) C4'-P energy: -50.370 bonds (distance) P-C4' energy: -55.259 flat angles C4'-P-C4' energy: -55.087 flat angles P-C4'-P energy: -36.393 tors. eta vs tors. theta energy: -64.430 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -871.845944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.845944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.838953 (E_RNA) where: Base-Base interactions energy: -628.504 where: short stacking energy: -243.209 Base-Backbone interact. energy: -1.901 local terms energy: -242.434041 where: bonds (distance) C4'-P energy: -35.514 bonds (distance) P-C4' energy: -51.604 flat angles C4'-P-C4' energy: -52.446 flat angles P-C4'-P energy: -37.548 tors. eta vs tors. theta energy: -65.322 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -846.504058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.504058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.308273 (E_RNA) where: Base-Base interactions energy: -593.960 where: short stacking energy: -232.040 Base-Backbone interact. energy: -0.346 local terms energy: -253.002753 where: bonds (distance) C4'-P energy: -48.125 bonds (distance) P-C4' energy: -40.555 flat angles C4'-P-C4' energy: -55.920 flat angles P-C4'-P energy: -38.809 tors. eta vs tors. theta energy: -69.593 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -790.652167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.652167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.191532 (E_RNA) where: Base-Base interactions energy: -558.866 where: short stacking energy: -239.243 Base-Backbone interact. energy: -1.094 local terms energy: -231.231713 where: bonds (distance) C4'-P energy: -48.083 bonds (distance) P-C4' energy: -38.317 flat angles C4'-P-C4' energy: -51.943 flat angles P-C4'-P energy: -29.719 tors. eta vs tors. theta energy: -63.170 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -755.698690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.698690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.328020 (E_RNA) where: Base-Base interactions energy: -538.206 where: short stacking energy: -216.740 Base-Backbone interact. energy: 0.688 local terms energy: -218.809934 where: bonds (distance) C4'-P energy: -34.615 bonds (distance) P-C4' energy: -43.457 flat angles C4'-P-C4' energy: -48.215 flat angles P-C4'-P energy: -41.228 tors. eta vs tors. theta energy: -51.295 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -711.521179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.521179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.840480 (E_RNA) where: Base-Base interactions energy: -508.389 where: short stacking energy: -205.192 Base-Backbone interact. energy: -0.918 local terms energy: -204.533453 where: bonds (distance) C4'-P energy: -42.221 bonds (distance) P-C4' energy: -44.181 flat angles C4'-P-C4' energy: -43.309 flat angles P-C4'-P energy: -27.513 tors. eta vs tors. theta energy: -47.310 Dist. restrs. and SS energy: 2.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -735.116710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.116710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.317772 (E_RNA) where: Base-Base interactions energy: -519.129 where: short stacking energy: -196.790 Base-Backbone interact. energy: 1.705 local terms energy: -217.894638 where: bonds (distance) C4'-P energy: -44.648 bonds (distance) P-C4' energy: -51.683 flat angles C4'-P-C4' energy: -43.477 flat angles P-C4'-P energy: -31.381 tors. eta vs tors. theta energy: -46.706 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -687.011873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.011873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.417047 (E_RNA) where: Base-Base interactions energy: -504.200 where: short stacking energy: -208.360 Base-Backbone interact. energy: 1.332 local terms energy: -191.548904 where: bonds (distance) C4'-P energy: -31.597 bonds (distance) P-C4' energy: -41.273 flat angles C4'-P-C4' energy: -45.028 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -51.962 Dist. restrs. and SS energy: 7.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -706.241804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.241804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.669268 (E_RNA) where: Base-Base interactions energy: -514.872 where: short stacking energy: -204.482 Base-Backbone interact. energy: 1.673 local terms energy: -193.470241 where: bonds (distance) C4'-P energy: -38.029 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -46.001 flat angles P-C4'-P energy: -34.284 tors. eta vs tors. theta energy: -48.225 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -885.258587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.258587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.635609 (E_RNA) where: Base-Base interactions energy: -629.171 where: short stacking energy: -273.393 Base-Backbone interact. energy: -0.489 local terms energy: -255.975693 where: bonds (distance) C4'-P energy: -51.434 bonds (distance) P-C4' energy: -44.829 flat angles C4'-P-C4' energy: -52.422 flat angles P-C4'-P energy: -37.046 tors. eta vs tors. theta energy: -70.245 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -898.831933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.831933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.729570 (E_RNA) where: Base-Base interactions energy: -641.290 where: short stacking energy: -247.000 Base-Backbone interact. energy: -1.552 local terms energy: -256.887518 where: bonds (distance) C4'-P energy: -48.295 bonds (distance) P-C4' energy: -53.718 flat angles C4'-P-C4' energy: -55.535 flat angles P-C4'-P energy: -33.568 tors. eta vs tors. theta energy: -65.772 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -861.611681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.611681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.943968 (E_RNA) where: Base-Base interactions energy: -613.602 where: short stacking energy: -247.332 Base-Backbone interact. energy: -1.249 local terms energy: -249.092269 where: bonds (distance) C4'-P energy: -50.103 bonds (distance) P-C4' energy: -42.964 flat angles C4'-P-C4' energy: -53.936 flat angles P-C4'-P energy: -35.600 tors. eta vs tors. theta energy: -66.490 Dist. restrs. and SS energy: 2.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -816.285990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.285990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.455540 (E_RNA) where: Base-Base interactions energy: -594.539 where: short stacking energy: -239.003 Base-Backbone interact. energy: -1.761 local terms energy: -221.155574 where: bonds (distance) C4'-P energy: -39.745 bonds (distance) P-C4' energy: -40.614 flat angles C4'-P-C4' energy: -45.146 flat angles P-C4'-P energy: -30.847 tors. eta vs tors. theta energy: -64.803 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -802.367655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.367655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.372910 (E_RNA) where: Base-Base interactions energy: -572.495 where: short stacking energy: -238.253 Base-Backbone interact. energy: -0.810 local terms energy: -230.067831 where: bonds (distance) C4'-P energy: -36.556 bonds (distance) P-C4' energy: -50.156 flat angles C4'-P-C4' energy: -51.320 flat angles P-C4'-P energy: -29.510 tors. eta vs tors. theta energy: -62.526 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -792.174041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.174041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.710007 (E_RNA) where: Base-Base interactions energy: -551.237 where: short stacking energy: -217.078 Base-Backbone interact. energy: -0.830 local terms energy: -241.642323 where: bonds (distance) C4'-P energy: -44.722 bonds (distance) P-C4' energy: -48.559 flat angles C4'-P-C4' energy: -53.604 flat angles P-C4'-P energy: -35.084 tors. eta vs tors. theta energy: -59.673 Dist. restrs. and SS energy: 1.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -719.931498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.931498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.381365 (E_RNA) where: Base-Base interactions energy: -517.176 where: short stacking energy: -215.903 Base-Backbone interact. energy: 2.560 local terms energy: -205.765297 where: bonds (distance) C4'-P energy: -40.634 bonds (distance) P-C4' energy: -42.037 flat angles C4'-P-C4' energy: -52.262 flat angles P-C4'-P energy: -28.575 tors. eta vs tors. theta energy: -42.257 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -697.713293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.713293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.866121 (E_RNA) where: Base-Base interactions energy: -492.535 where: short stacking energy: -196.695 Base-Backbone interact. energy: -1.286 local terms energy: -205.045424 where: bonds (distance) C4'-P energy: -39.970 bonds (distance) P-C4' energy: -42.638 flat angles C4'-P-C4' energy: -47.140 flat angles P-C4'-P energy: -30.444 tors. eta vs tors. theta energy: -44.854 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -700.979529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.979529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.147202 (E_RNA) where: Base-Base interactions energy: -510.037 where: short stacking energy: -196.613 Base-Backbone interact. energy: -0.004 local terms energy: -192.106198 where: bonds (distance) C4'-P energy: -31.979 bonds (distance) P-C4' energy: -39.731 flat angles C4'-P-C4' energy: -45.432 flat angles P-C4'-P energy: -33.452 tors. eta vs tors. theta energy: -41.511 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -679.268292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.268292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.213752 (E_RNA) where: Base-Base interactions energy: -482.921 where: short stacking energy: -198.745 Base-Backbone interact. energy: -2.320 local terms energy: -194.973015 where: bonds (distance) C4'-P energy: -37.540 bonds (distance) P-C4' energy: -32.271 flat angles C4'-P-C4' energy: -46.548 flat angles P-C4'-P energy: -25.930 tors. eta vs tors. theta energy: -52.683 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -928.265075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.265075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.561133 (E_RNA) where: Base-Base interactions energy: -665.155 where: short stacking energy: -276.749 Base-Backbone interact. energy: 0.944 local terms energy: -264.349397 where: bonds (distance) C4'-P energy: -47.920 bonds (distance) P-C4' energy: -51.653 flat angles C4'-P-C4' energy: -55.264 flat angles P-C4'-P energy: -38.267 tors. eta vs tors. theta energy: -71.246 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -864.214135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.214135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.950449 (E_RNA) where: Base-Base interactions energy: -606.014 where: short stacking energy: -239.979 Base-Backbone interact. energy: -3.934 local terms energy: -255.002368 where: bonds (distance) C4'-P energy: -43.985 bonds (distance) P-C4' energy: -48.826 flat angles C4'-P-C4' energy: -56.595 flat angles P-C4'-P energy: -38.044 tors. eta vs tors. theta energy: -67.553 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -841.775689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.775689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.721820 (E_RNA) where: Base-Base interactions energy: -592.412 where: short stacking energy: -240.786 Base-Backbone interact. energy: -1.847 local terms energy: -248.463378 where: bonds (distance) C4'-P energy: -52.261 bonds (distance) P-C4' energy: -44.392 flat angles C4'-P-C4' energy: -53.081 flat angles P-C4'-P energy: -36.052 tors. eta vs tors. theta energy: -62.678 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -849.793401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.793401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.094044 (E_RNA) where: Base-Base interactions energy: -612.154 where: short stacking energy: -257.454 Base-Backbone interact. energy: -0.948 local terms energy: -237.992167 where: bonds (distance) C4'-P energy: -43.089 bonds (distance) P-C4' energy: -47.959 flat angles C4'-P-C4' energy: -51.682 flat angles P-C4'-P energy: -34.817 tors. eta vs tors. theta energy: -60.446 Dist. restrs. and SS energy: 1.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -800.030477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.030477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.595313 (E_RNA) where: Base-Base interactions energy: -570.334 where: short stacking energy: -227.417 Base-Backbone interact. energy: -3.601 local terms energy: -226.660349 where: bonds (distance) C4'-P energy: -40.323 bonds (distance) P-C4' energy: -38.508 flat angles C4'-P-C4' energy: -53.081 flat angles P-C4'-P energy: -35.058 tors. eta vs tors. theta energy: -59.691 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -770.323992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.323992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.238373 (E_RNA) where: Base-Base interactions energy: -545.725 where: short stacking energy: -211.287 Base-Backbone interact. energy: -0.406 local terms energy: -225.107957 where: bonds (distance) C4'-P energy: -50.472 bonds (distance) P-C4' energy: -39.579 flat angles C4'-P-C4' energy: -51.105 flat angles P-C4'-P energy: -25.558 tors. eta vs tors. theta energy: -58.393 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -738.871564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.871564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.893911 (E_RNA) where: Base-Base interactions energy: -545.365 where: short stacking energy: -213.129 Base-Backbone interact. energy: -1.928 local terms energy: -193.601282 where: bonds (distance) C4'-P energy: -32.947 bonds (distance) P-C4' energy: -32.505 flat angles C4'-P-C4' energy: -50.357 flat angles P-C4'-P energy: -31.009 tors. eta vs tors. theta energy: -46.783 Dist. restrs. and SS energy: 2.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -707.091601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.091601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.576987 (E_RNA) where: Base-Base interactions energy: -497.851 where: short stacking energy: -211.682 Base-Backbone interact. energy: -0.661 local terms energy: -211.064927 where: bonds (distance) C4'-P energy: -38.850 bonds (distance) P-C4' energy: -33.590 flat angles C4'-P-C4' energy: -50.130 flat angles P-C4'-P energy: -38.044 tors. eta vs tors. theta energy: -50.451 Dist. restrs. and SS energy: 2.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -710.063056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.063056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.667290 (E_RNA) where: Base-Base interactions energy: -510.589 where: short stacking energy: -203.687 Base-Backbone interact. energy: -0.627 local terms energy: -199.451739 where: bonds (distance) C4'-P energy: -33.148 bonds (distance) P-C4' energy: -45.775 flat angles C4'-P-C4' energy: -44.662 flat angles P-C4'-P energy: -27.359 tors. eta vs tors. theta energy: -48.508 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -679.848819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.848819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.743590 (E_RNA) where: Base-Base interactions energy: -486.851 where: short stacking energy: -202.418 Base-Backbone interact. energy: -0.064 local terms energy: -194.828527 where: bonds (distance) C4'-P energy: -33.114 bonds (distance) P-C4' energy: -42.718 flat angles C4'-P-C4' energy: -40.456 flat angles P-C4'-P energy: -32.792 tors. eta vs tors. theta energy: -45.748 Dist. restrs. and SS energy: 1.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -904.703612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.703612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.688816 (E_RNA) where: Base-Base interactions energy: -648.183 where: short stacking energy: -271.417 Base-Backbone interact. energy: -2.010 local terms energy: -255.496234 where: bonds (distance) C4'-P energy: -45.966 bonds (distance) P-C4' energy: -44.551 flat angles C4'-P-C4' energy: -57.224 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -74.160 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -856.025084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.025084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.872077 (E_RNA) where: Base-Base interactions energy: -606.811 where: short stacking energy: -254.133 Base-Backbone interact. energy: 1.330 local terms energy: -251.390863 where: bonds (distance) C4'-P energy: -47.629 bonds (distance) P-C4' energy: -46.187 flat angles C4'-P-C4' energy: -52.926 flat angles P-C4'-P energy: -37.205 tors. eta vs tors. theta energy: -67.444 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -846.028877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.028877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.979931 (E_RNA) where: Base-Base interactions energy: -620.465 where: short stacking energy: -264.982 Base-Backbone interact. energy: -2.032 local terms energy: -225.483598 where: bonds (distance) C4'-P energy: -47.577 bonds (distance) P-C4' energy: -33.943 flat angles C4'-P-C4' energy: -46.969 flat angles P-C4'-P energy: -30.131 tors. eta vs tors. theta energy: -66.864 Dist. restrs. and SS energy: 1.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -818.156270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.156270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.247631 (E_RNA) where: Base-Base interactions energy: -588.191 where: short stacking energy: -232.009 Base-Backbone interact. energy: -1.293 local terms energy: -229.763027 where: bonds (distance) C4'-P energy: -45.358 bonds (distance) P-C4' energy: -41.785 flat angles C4'-P-C4' energy: -51.974 flat angles P-C4'-P energy: -34.868 tors. eta vs tors. theta energy: -55.779 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -786.974760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.974760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.183014 (E_RNA) where: Base-Base interactions energy: -565.129 where: short stacking energy: -219.980 Base-Backbone interact. energy: 0.053 local terms energy: -223.107902 where: bonds (distance) C4'-P energy: -37.149 bonds (distance) P-C4' energy: -50.607 flat angles C4'-P-C4' energy: -45.644 flat angles P-C4'-P energy: -32.262 tors. eta vs tors. theta energy: -57.445 Dist. restrs. and SS energy: 1.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -779.810641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.810641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.481735 (E_RNA) where: Base-Base interactions energy: -566.701 where: short stacking energy: -221.848 Base-Backbone interact. energy: -1.644 local terms energy: -215.136189 where: bonds (distance) C4'-P energy: -37.196 bonds (distance) P-C4' energy: -37.613 flat angles C4'-P-C4' energy: -58.218 flat angles P-C4'-P energy: -29.773 tors. eta vs tors. theta energy: -52.336 Dist. restrs. and SS energy: 3.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -733.264152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.264152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.260410 (E_RNA) where: Base-Base interactions energy: -524.358 where: short stacking energy: -220.040 Base-Backbone interact. energy: 0.257 local terms energy: -211.159741 where: bonds (distance) C4'-P energy: -37.897 bonds (distance) P-C4' energy: -43.546 flat angles C4'-P-C4' energy: -45.333 flat angles P-C4'-P energy: -25.687 tors. eta vs tors. theta energy: -58.697 Dist. restrs. and SS energy: 1.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -708.682922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.682922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.328075 (E_RNA) where: Base-Base interactions energy: -512.745 where: short stacking energy: -207.230 Base-Backbone interact. energy: -0.930 local terms energy: -195.653564 where: bonds (distance) C4'-P energy: -40.006 bonds (distance) P-C4' energy: -39.928 flat angles C4'-P-C4' energy: -45.907 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -46.286 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -689.670784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.670784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.400080 (E_RNA) where: Base-Base interactions energy: -487.622 where: short stacking energy: -197.407 Base-Backbone interact. energy: -1.551 local terms energy: -201.226640 where: bonds (distance) C4'-P energy: -35.120 bonds (distance) P-C4' energy: -42.429 flat angles C4'-P-C4' energy: -48.827 flat angles P-C4'-P energy: -30.515 tors. eta vs tors. theta energy: -44.335 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -671.799816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.799816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.867436 (E_RNA) where: Base-Base interactions energy: -481.451 where: short stacking energy: -186.379 Base-Backbone interact. energy: 0.057 local terms energy: -193.473161 where: bonds (distance) C4'-P energy: -40.803 bonds (distance) P-C4' energy: -37.637 flat angles C4'-P-C4' energy: -47.805 flat angles P-C4'-P energy: -25.647 tors. eta vs tors. theta energy: -41.581 Dist. restrs. and SS energy: 3.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -907.643359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.643359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.734537 (E_RNA) where: Base-Base interactions energy: -658.192 where: short stacking energy: -266.046 Base-Backbone interact. energy: 4.132 local terms energy: -254.674492 where: bonds (distance) C4'-P energy: -48.139 bonds (distance) P-C4' energy: -50.990 flat angles C4'-P-C4' energy: -47.785 flat angles P-C4'-P energy: -36.051 tors. eta vs tors. theta energy: -71.710 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -863.183761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.183761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.891970 (E_RNA) where: Base-Base interactions energy: -612.621 where: short stacking energy: -260.429 Base-Backbone interact. energy: -0.561 local terms energy: -250.709796 where: bonds (distance) C4'-P energy: -47.488 bonds (distance) P-C4' energy: -50.906 flat angles C4'-P-C4' energy: -54.650 flat angles P-C4'-P energy: -35.026 tors. eta vs tors. theta energy: -62.639 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -846.744791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.744791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.913401 (E_RNA) where: Base-Base interactions energy: -598.532 where: short stacking energy: -254.030 Base-Backbone interact. energy: 0.791 local terms energy: -250.172954 where: bonds (distance) C4'-P energy: -47.351 bonds (distance) P-C4' energy: -40.856 flat angles C4'-P-C4' energy: -49.032 flat angles P-C4'-P energy: -40.262 tors. eta vs tors. theta energy: -72.671 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -840.036670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.036670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.401353 (E_RNA) where: Base-Base interactions energy: -598.882 where: short stacking energy: -243.970 Base-Backbone interact. energy: -0.289 local terms energy: -241.229824 where: bonds (distance) C4'-P energy: -47.803 bonds (distance) P-C4' energy: -47.996 flat angles C4'-P-C4' energy: -52.776 flat angles P-C4'-P energy: -33.968 tors. eta vs tors. theta energy: -58.687 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -831.102486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.102486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.041803 (E_RNA) where: Base-Base interactions energy: -587.427 where: short stacking energy: -239.778 Base-Backbone interact. energy: -1.097 local terms energy: -243.517618 where: bonds (distance) C4'-P energy: -44.278 bonds (distance) P-C4' energy: -51.000 flat angles C4'-P-C4' energy: -54.252 flat angles P-C4'-P energy: -34.221 tors. eta vs tors. theta energy: -59.767 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -752.793185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.793185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.835773 (E_RNA) where: Base-Base interactions energy: -530.717 where: short stacking energy: -213.737 Base-Backbone interact. energy: -0.007 local terms energy: -224.111583 where: bonds (distance) C4'-P energy: -45.976 bonds (distance) P-C4' energy: -41.645 flat angles C4'-P-C4' energy: -47.610 flat angles P-C4'-P energy: -35.230 tors. eta vs tors. theta energy: -53.651 Dist. restrs. and SS energy: 2.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -716.830336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.830336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.451421 (E_RNA) where: Base-Base interactions energy: -510.141 where: short stacking energy: -207.294 Base-Backbone interact. energy: -0.535 local terms energy: -206.775438 where: bonds (distance) C4'-P energy: -35.263 bonds (distance) P-C4' energy: -37.611 flat angles C4'-P-C4' energy: -49.846 flat angles P-C4'-P energy: -36.861 tors. eta vs tors. theta energy: -47.194 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -705.017631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.017631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.598129 (E_RNA) where: Base-Base interactions energy: -506.237 where: short stacking energy: -199.179 Base-Backbone interact. energy: -1.593 local terms energy: -197.767852 where: bonds (distance) C4'-P energy: -40.344 bonds (distance) P-C4' energy: -40.087 flat angles C4'-P-C4' energy: -49.042 flat angles P-C4'-P energy: -26.026 tors. eta vs tors. theta energy: -42.269 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -679.928473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.928473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.190121 (E_RNA) where: Base-Base interactions energy: -490.257 where: short stacking energy: -199.393 Base-Backbone interact. energy: 1.602 local terms energy: -191.535824 where: bonds (distance) C4'-P energy: -27.243 bonds (distance) P-C4' energy: -40.788 flat angles C4'-P-C4' energy: -41.728 flat angles P-C4'-P energy: -34.868 tors. eta vs tors. theta energy: -46.909 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -677.894406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.894406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.944963 (E_RNA) where: Base-Base interactions energy: -472.619 where: short stacking energy: -192.464 Base-Backbone interact. energy: -0.051 local terms energy: -207.274351 where: bonds (distance) C4'-P energy: -29.473 bonds (distance) P-C4' energy: -51.802 flat angles C4'-P-C4' energy: -50.663 flat angles P-C4'-P energy: -27.415 tors. eta vs tors. theta energy: -47.921 Dist. restrs. and SS energy: 2.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -916.658825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.658825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.342398 (E_RNA) where: Base-Base interactions energy: -656.308 where: short stacking energy: -264.012 Base-Backbone interact. energy: -0.121 local terms energy: -260.913657 where: bonds (distance) C4'-P energy: -50.360 bonds (distance) P-C4' energy: -48.340 flat angles C4'-P-C4' energy: -54.481 flat angles P-C4'-P energy: -38.651 tors. eta vs tors. theta energy: -69.082 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -863.472767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.472767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.400161 (E_RNA) where: Base-Base interactions energy: -607.627 where: short stacking energy: -250.765 Base-Backbone interact. energy: -0.789 local terms energy: -255.983339 where: bonds (distance) C4'-P energy: -49.658 bonds (distance) P-C4' energy: -47.882 flat angles C4'-P-C4' energy: -56.606 flat angles P-C4'-P energy: -31.573 tors. eta vs tors. theta energy: -70.264 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -864.979800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.979800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.679062 (E_RNA) where: Base-Base interactions energy: -626.805 where: short stacking energy: -266.800 Base-Backbone interact. energy: -0.400 local terms energy: -238.473916 where: bonds (distance) C4'-P energy: -46.698 bonds (distance) P-C4' energy: -39.404 flat angles C4'-P-C4' energy: -53.052 flat angles P-C4'-P energy: -31.457 tors. eta vs tors. theta energy: -67.863 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -830.945959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.945959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.031636 (E_RNA) where: Base-Base interactions energy: -601.964 where: short stacking energy: -250.411 Base-Backbone interact. energy: -0.766 local terms energy: -228.301702 where: bonds (distance) C4'-P energy: -34.689 bonds (distance) P-C4' energy: -49.077 flat angles C4'-P-C4' energy: -47.128 flat angles P-C4'-P energy: -38.942 tors. eta vs tors. theta energy: -58.466 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -791.651821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.651821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.844812 (E_RNA) where: Base-Base interactions energy: -556.789 where: short stacking energy: -220.183 Base-Backbone interact. energy: 0.094 local terms energy: -236.149649 where: bonds (distance) C4'-P energy: -50.288 bonds (distance) P-C4' energy: -46.085 flat angles C4'-P-C4' energy: -52.953 flat angles P-C4'-P energy: -31.810 tors. eta vs tors. theta energy: -55.013 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -749.695157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.695157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.114254 (E_RNA) where: Base-Base interactions energy: -542.160 where: short stacking energy: -214.163 Base-Backbone interact. energy: -0.688 local terms energy: -209.266541 where: bonds (distance) C4'-P energy: -44.517 bonds (distance) P-C4' energy: -46.959 flat angles C4'-P-C4' energy: -41.903 flat angles P-C4'-P energy: -28.234 tors. eta vs tors. theta energy: -47.654 Dist. restrs. and SS energy: 2.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -725.141880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.141880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.656064 (E_RNA) where: Base-Base interactions energy: -510.855 where: short stacking energy: -212.934 Base-Backbone interact. energy: -1.125 local terms energy: -213.675712 where: bonds (distance) C4'-P energy: -34.036 bonds (distance) P-C4' energy: -50.604 flat angles C4'-P-C4' energy: -47.485 flat angles P-C4'-P energy: -32.592 tors. eta vs tors. theta energy: -48.959 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -699.563016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.563016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.989166 (E_RNA) where: Base-Base interactions energy: -505.767 where: short stacking energy: -204.894 Base-Backbone interact. energy: 3.285 local terms energy: -197.506989 where: bonds (distance) C4'-P energy: -37.486 bonds (distance) P-C4' energy: -42.787 flat angles C4'-P-C4' energy: -47.729 flat angles P-C4'-P energy: -24.836 tors. eta vs tors. theta energy: -44.669 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -670.687418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.687418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.133452 (E_RNA) where: Base-Base interactions energy: -497.408 where: short stacking energy: -199.839 Base-Backbone interact. energy: -1.175 local terms energy: -172.550267 where: bonds (distance) C4'-P energy: -28.670 bonds (distance) P-C4' energy: -38.460 flat angles C4'-P-C4' energy: -33.918 flat angles P-C4'-P energy: -29.172 tors. eta vs tors. theta energy: -42.330 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -682.431486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.431486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.248003 (E_RNA) where: Base-Base interactions energy: -504.570 where: short stacking energy: -197.570 Base-Backbone interact. energy: 0.283 local terms energy: -178.960618 where: bonds (distance) C4'-P energy: -33.923 bonds (distance) P-C4' energy: -35.270 flat angles C4'-P-C4' energy: -40.965 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -47.514 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -907.915467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.915467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.569520 (E_RNA) where: Base-Base interactions energy: -635.194 where: short stacking energy: -254.308 Base-Backbone interact. energy: -2.966 local terms energy: -270.410195 where: bonds (distance) C4'-P energy: -56.923 bonds (distance) P-C4' energy: -52.037 flat angles C4'-P-C4' energy: -54.017 flat angles P-C4'-P energy: -37.165 tors. eta vs tors. theta energy: -70.268 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -888.355954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.355954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.637028 (E_RNA) where: Base-Base interactions energy: -615.351 where: short stacking energy: -251.942 Base-Backbone interact. energy: -1.699 local terms energy: -271.587265 where: bonds (distance) C4'-P energy: -47.708 bonds (distance) P-C4' energy: -54.697 flat angles C4'-P-C4' energy: -59.606 flat angles P-C4'-P energy: -42.899 tors. eta vs tors. theta energy: -66.677 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -836.959868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.959868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.341579 (E_RNA) where: Base-Base interactions energy: -591.210 where: short stacking energy: -249.294 Base-Backbone interact. energy: 3.137 local terms energy: -249.268813 where: bonds (distance) C4'-P energy: -52.336 bonds (distance) P-C4' energy: -40.339 flat angles C4'-P-C4' energy: -52.027 flat angles P-C4'-P energy: -34.191 tors. eta vs tors. theta energy: -70.375 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -847.513016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.513016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.189495 (E_RNA) where: Base-Base interactions energy: -603.483 where: short stacking energy: -242.381 Base-Backbone interact. energy: -1.035 local terms energy: -243.672196 where: bonds (distance) C4'-P energy: -44.064 bonds (distance) P-C4' energy: -50.884 flat angles C4'-P-C4' energy: -51.056 flat angles P-C4'-P energy: -39.935 tors. eta vs tors. theta energy: -57.733 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -765.703258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.703258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.393395 (E_RNA) where: Base-Base interactions energy: -558.381 where: short stacking energy: -224.509 Base-Backbone interact. energy: -0.587 local terms energy: -207.426115 where: bonds (distance) C4'-P energy: -27.831 bonds (distance) P-C4' energy: -45.590 flat angles C4'-P-C4' energy: -50.055 flat angles P-C4'-P energy: -32.815 tors. eta vs tors. theta energy: -51.135 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -764.394336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.394336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.625022 (E_RNA) where: Base-Base interactions energy: -534.603 where: short stacking energy: -222.297 Base-Backbone interact. energy: -0.602 local terms energy: -229.420222 where: bonds (distance) C4'-P energy: -51.223 bonds (distance) P-C4' energy: -45.018 flat angles C4'-P-C4' energy: -48.021 flat angles P-C4'-P energy: -31.581 tors. eta vs tors. theta energy: -53.576 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -749.623967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.623967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.735301 (E_RNA) where: Base-Base interactions energy: -533.765 where: short stacking energy: -215.443 Base-Backbone interact. energy: -0.964 local terms energy: -215.005650 where: bonds (distance) C4'-P energy: -41.441 bonds (distance) P-C4' energy: -46.105 flat angles C4'-P-C4' energy: -45.701 flat angles P-C4'-P energy: -28.943 tors. eta vs tors. theta energy: -52.816 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -720.721266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.721266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.617600 (E_RNA) where: Base-Base interactions energy: -513.848 where: short stacking energy: -208.876 Base-Backbone interact. energy: -1.046 local terms energy: -206.723401 where: bonds (distance) C4'-P energy: -44.373 bonds (distance) P-C4' energy: -37.275 flat angles C4'-P-C4' energy: -43.057 flat angles P-C4'-P energy: -27.654 tors. eta vs tors. theta energy: -54.364 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -646.777674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.777674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.391624 (E_RNA) where: Base-Base interactions energy: -479.784 where: short stacking energy: -191.462 Base-Backbone interact. energy: 0.927 local terms energy: -169.534352 where: bonds (distance) C4'-P energy: -39.841 bonds (distance) P-C4' energy: -33.635 flat angles C4'-P-C4' energy: -40.886 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -31.030 Dist. restrs. and SS energy: 1.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -689.096911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.096911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.805227 (E_RNA) where: Base-Base interactions energy: -512.383 where: short stacking energy: -192.322 Base-Backbone interact. energy: 0.301 local terms energy: -178.723314 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -41.259 flat angles C4'-P-C4' energy: -47.588 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -40.047 Dist. restrs. and SS energy: 1.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -896.548639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.548639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.281221 (E_RNA) where: Base-Base interactions energy: -630.577 where: short stacking energy: -268.313 Base-Backbone interact. energy: -1.227 local terms energy: -266.476727 where: bonds (distance) C4'-P energy: -50.379 bonds (distance) P-C4' energy: -51.760 flat angles C4'-P-C4' energy: -50.081 flat angles P-C4'-P energy: -36.572 tors. eta vs tors. theta energy: -77.684 Dist. restrs. and SS energy: 1.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -880.279760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.279760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.724425 (E_RNA) where: Base-Base interactions energy: -614.450 where: short stacking energy: -257.116 Base-Backbone interact. energy: -1.218 local terms energy: -266.055995 where: bonds (distance) C4'-P energy: -45.978 bonds (distance) P-C4' energy: -57.024 flat angles C4'-P-C4' energy: -55.939 flat angles P-C4'-P energy: -35.873 tors. eta vs tors. theta energy: -71.243 Dist. restrs. and SS energy: 1.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -876.720310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.720310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.488110 (E_RNA) where: Base-Base interactions energy: -607.000 where: short stacking energy: -249.663 Base-Backbone interact. energy: -0.553 local terms energy: -269.935153 where: bonds (distance) C4'-P energy: -45.328 bonds (distance) P-C4' energy: -55.449 flat angles C4'-P-C4' energy: -54.632 flat angles P-C4'-P energy: -43.866 tors. eta vs tors. theta energy: -70.661 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -835.042992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.042992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.646020 (E_RNA) where: Base-Base interactions energy: -603.373 where: short stacking energy: -241.229 Base-Backbone interact. energy: -0.869 local terms energy: -231.403896 where: bonds (distance) C4'-P energy: -36.734 bonds (distance) P-C4' energy: -43.908 flat angles C4'-P-C4' energy: -54.001 flat angles P-C4'-P energy: -29.381 tors. eta vs tors. theta energy: -67.379 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -788.416645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.416645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.632334 (E_RNA) where: Base-Base interactions energy: -581.494 where: short stacking energy: -215.929 Base-Backbone interact. energy: -1.530 local terms energy: -205.608277 where: bonds (distance) C4'-P energy: -34.141 bonds (distance) P-C4' energy: -42.246 flat angles C4'-P-C4' energy: -42.698 flat angles P-C4'-P energy: -31.097 tors. eta vs tors. theta energy: -55.426 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -785.857926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.857926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.927970 (E_RNA) where: Base-Base interactions energy: -556.758 where: short stacking energy: -235.022 Base-Backbone interact. energy: -0.801 local terms energy: -229.369122 where: bonds (distance) C4'-P energy: -44.517 bonds (distance) P-C4' energy: -44.785 flat angles C4'-P-C4' energy: -51.598 flat angles P-C4'-P energy: -32.117 tors. eta vs tors. theta energy: -56.351 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -738.218652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.218652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.470094 (E_RNA) where: Base-Base interactions energy: -521.606 where: short stacking energy: -203.993 Base-Backbone interact. energy: -0.076 local terms energy: -216.788585 where: bonds (distance) C4'-P energy: -44.168 bonds (distance) P-C4' energy: -46.541 flat angles C4'-P-C4' energy: -48.198 flat angles P-C4'-P energy: -32.854 tors. eta vs tors. theta energy: -45.028 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -723.065820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.065820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.426657 (E_RNA) where: Base-Base interactions energy: -505.852 where: short stacking energy: -217.203 Base-Backbone interact. energy: -1.296 local terms energy: -216.278331 where: bonds (distance) C4'-P energy: -41.777 bonds (distance) P-C4' energy: -53.338 flat angles C4'-P-C4' energy: -36.973 flat angles P-C4'-P energy: -30.522 tors. eta vs tors. theta energy: -53.669 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -670.484673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.484673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.770022 (E_RNA) where: Base-Base interactions energy: -474.931 where: short stacking energy: -191.001 Base-Backbone interact. energy: -1.387 local terms energy: -194.452025 where: bonds (distance) C4'-P energy: -33.387 bonds (distance) P-C4' energy: -45.751 flat angles C4'-P-C4' energy: -47.843 flat angles P-C4'-P energy: -25.926 tors. eta vs tors. theta energy: -41.546 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -671.440123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.440123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.035768 (E_RNA) where: Base-Base interactions energy: -494.007 where: short stacking energy: -184.276 Base-Backbone interact. energy: 3.351 local terms energy: -181.380126 where: bonds (distance) C4'-P energy: -36.392 bonds (distance) P-C4' energy: -42.917 flat angles C4'-P-C4' energy: -43.005 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -35.153 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -891.863416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.863416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.334179 (E_RNA) where: Base-Base interactions energy: -638.276 where: short stacking energy: -263.457 Base-Backbone interact. energy: -0.377 local terms energy: -254.681538 where: bonds (distance) C4'-P energy: -46.021 bonds (distance) P-C4' energy: -43.048 flat angles C4'-P-C4' energy: -54.984 flat angles P-C4'-P energy: -40.246 tors. eta vs tors. theta energy: -70.381 Dist. restrs. and SS energy: 1.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -875.639614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.639614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.556693 (E_RNA) where: Base-Base interactions energy: -619.772 where: short stacking energy: -262.950 Base-Backbone interact. energy: -0.361 local terms energy: -256.424060 where: bonds (distance) C4'-P energy: -48.897 bonds (distance) P-C4' energy: -43.975 flat angles C4'-P-C4' energy: -57.615 flat angles P-C4'-P energy: -36.938 tors. eta vs tors. theta energy: -69.000 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -858.285315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.285315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.902238 (E_RNA) where: Base-Base interactions energy: -617.131 where: short stacking energy: -252.923 Base-Backbone interact. energy: -0.728 local terms energy: -241.043483 where: bonds (distance) C4'-P energy: -38.890 bonds (distance) P-C4' energy: -44.495 flat angles C4'-P-C4' energy: -56.286 flat angles P-C4'-P energy: -31.512 tors. eta vs tors. theta energy: -69.859 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -839.841129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.841129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.499262 (E_RNA) where: Base-Base interactions energy: -590.217 where: short stacking energy: -226.870 Base-Backbone interact. energy: -1.411 local terms energy: -249.871659 where: bonds (distance) C4'-P energy: -44.398 bonds (distance) P-C4' energy: -54.859 flat angles C4'-P-C4' energy: -50.124 flat angles P-C4'-P energy: -35.465 tors. eta vs tors. theta energy: -65.025 Dist. restrs. and SS energy: 1.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -786.866054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.866054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.262775 (E_RNA) where: Base-Base interactions energy: -561.484 where: short stacking energy: -228.882 Base-Backbone interact. energy: -2.167 local terms energy: -223.612219 where: bonds (distance) C4'-P energy: -44.549 bonds (distance) P-C4' energy: -41.887 flat angles C4'-P-C4' energy: -43.602 flat angles P-C4'-P energy: -36.916 tors. eta vs tors. theta energy: -56.658 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -761.739323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.739323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.364403 (E_RNA) where: Base-Base interactions energy: -554.269 where: short stacking energy: -237.325 Base-Backbone interact. energy: -0.022 local terms energy: -208.073580 where: bonds (distance) C4'-P energy: -27.774 bonds (distance) P-C4' energy: -39.938 flat angles C4'-P-C4' energy: -42.812 flat angles P-C4'-P energy: -38.545 tors. eta vs tors. theta energy: -59.004 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -767.290105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.290105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.195875 (E_RNA) where: Base-Base interactions energy: -545.461 where: short stacking energy: -214.667 Base-Backbone interact. energy: -2.855 local terms energy: -219.879650 where: bonds (distance) C4'-P energy: -40.086 bonds (distance) P-C4' energy: -51.921 flat angles C4'-P-C4' energy: -50.537 flat angles P-C4'-P energy: -31.952 tors. eta vs tors. theta energy: -45.384 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -730.071796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.071796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.795959 (E_RNA) where: Base-Base interactions energy: -515.708 where: short stacking energy: -214.873 Base-Backbone interact. energy: 1.003 local terms energy: -216.090716 where: bonds (distance) C4'-P energy: -36.876 bonds (distance) P-C4' energy: -49.206 flat angles C4'-P-C4' energy: -46.202 flat angles P-C4'-P energy: -36.857 tors. eta vs tors. theta energy: -46.950 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -689.886224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.886224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.466189 (E_RNA) where: Base-Base interactions energy: -506.950 where: short stacking energy: -193.460 Base-Backbone interact. energy: 7.869 local terms energy: -191.384491 where: bonds (distance) C4'-P energy: -42.156 bonds (distance) P-C4' energy: -35.520 flat angles C4'-P-C4' energy: -46.547 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -45.099 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -661.741316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.741316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.359903 (E_RNA) where: Base-Base interactions energy: -466.320 where: short stacking energy: -181.818 Base-Backbone interact. energy: -1.966 local terms energy: -194.073505 where: bonds (distance) C4'-P energy: -47.277 bonds (distance) P-C4' energy: -51.164 flat angles C4'-P-C4' energy: -41.505 flat angles P-C4'-P energy: -17.609 tors. eta vs tors. theta energy: -36.519 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -891.328939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.328939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.056552 (E_RNA) where: Base-Base interactions energy: -630.971 where: short stacking energy: -268.583 Base-Backbone interact. energy: -1.593 local terms energy: -259.492684 where: bonds (distance) C4'-P energy: -45.162 bonds (distance) P-C4' energy: -49.666 flat angles C4'-P-C4' energy: -55.744 flat angles P-C4'-P energy: -36.067 tors. eta vs tors. theta energy: -72.854 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -878.728824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.728824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.850567 (E_RNA) where: Base-Base interactions energy: -618.692 where: short stacking energy: -254.900 Base-Backbone interact. energy: -0.393 local terms energy: -260.765797 where: bonds (distance) C4'-P energy: -51.232 bonds (distance) P-C4' energy: -45.752 flat angles C4'-P-C4' energy: -56.538 flat angles P-C4'-P energy: -40.565 tors. eta vs tors. theta energy: -66.678 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -866.542241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.542241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.599218 (E_RNA) where: Base-Base interactions energy: -613.652 where: short stacking energy: -245.049 Base-Backbone interact. energy: 0.529 local terms energy: -254.475711 where: bonds (distance) C4'-P energy: -51.136 bonds (distance) P-C4' energy: -46.098 flat angles C4'-P-C4' energy: -53.718 flat angles P-C4'-P energy: -32.464 tors. eta vs tors. theta energy: -71.060 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -836.193223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.193223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.415903 (E_RNA) where: Base-Base interactions energy: -607.690 where: short stacking energy: -231.444 Base-Backbone interact. energy: -1.459 local terms energy: -228.267546 where: bonds (distance) C4'-P energy: -44.880 bonds (distance) P-C4' energy: -33.108 flat angles C4'-P-C4' energy: -53.763 flat angles P-C4'-P energy: -35.074 tors. eta vs tors. theta energy: -61.442 Dist. restrs. and SS energy: 1.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -801.126164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.126164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.571754 (E_RNA) where: Base-Base interactions energy: -550.809 where: short stacking energy: -229.734 Base-Backbone interact. energy: -0.361 local terms energy: -251.401462 where: bonds (distance) C4'-P energy: -44.446 bonds (distance) P-C4' energy: -51.144 flat angles C4'-P-C4' energy: -55.371 flat angles P-C4'-P energy: -32.618 tors. eta vs tors. theta energy: -67.822 Dist. restrs. and SS energy: 1.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -775.483070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.483070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.235986 (E_RNA) where: Base-Base interactions energy: -544.157 where: short stacking energy: -224.226 Base-Backbone interact. energy: -0.403 local terms energy: -231.675730 where: bonds (distance) C4'-P energy: -41.039 bonds (distance) P-C4' energy: -44.859 flat angles C4'-P-C4' energy: -53.294 flat angles P-C4'-P energy: -38.001 tors. eta vs tors. theta energy: -54.482 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -759.631742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.631742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.566284 (E_RNA) where: Base-Base interactions energy: -531.769 where: short stacking energy: -224.216 Base-Backbone interact. energy: -0.213 local terms energy: -228.584667 where: bonds (distance) C4'-P energy: -47.663 bonds (distance) P-C4' energy: -47.281 flat angles C4'-P-C4' energy: -47.198 flat angles P-C4'-P energy: -27.147 tors. eta vs tors. theta energy: -59.295 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -766.015794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.015794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.428644 (E_RNA) where: Base-Base interactions energy: -534.909 where: short stacking energy: -232.429 Base-Backbone interact. energy: -1.000 local terms energy: -230.518801 where: bonds (distance) C4'-P energy: -44.951 bonds (distance) P-C4' energy: -47.571 flat angles C4'-P-C4' energy: -53.396 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -62.285 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -667.625449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.625449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.101275 (E_RNA) where: Base-Base interactions energy: -478.901 where: short stacking energy: -195.034 Base-Backbone interact. energy: -1.458 local terms energy: -187.742419 where: bonds (distance) C4'-P energy: -33.892 bonds (distance) P-C4' energy: -35.466 flat angles C4'-P-C4' energy: -43.461 flat angles P-C4'-P energy: -24.377 tors. eta vs tors. theta energy: -50.546 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -649.895340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.895340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.234945 (E_RNA) where: Base-Base interactions energy: -468.057 where: short stacking energy: -175.978 Base-Backbone interact. energy: -1.797 local terms energy: -180.380616 where: bonds (distance) C4'-P energy: -45.346 bonds (distance) P-C4' energy: -44.128 flat angles C4'-P-C4' energy: -37.362 flat angles P-C4'-P energy: -25.383 tors. eta vs tors. theta energy: -28.161 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -897.392432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.392432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.917813 (E_RNA) where: Base-Base interactions energy: -634.038 where: short stacking energy: -278.205 Base-Backbone interact. energy: -0.331 local terms energy: -263.548931 where: bonds (distance) C4'-P energy: -45.945 bonds (distance) P-C4' energy: -51.510 flat angles C4'-P-C4' energy: -55.803 flat angles P-C4'-P energy: -41.986 tors. eta vs tors. theta energy: -68.306 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -868.893642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.893642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.906840 (E_RNA) where: Base-Base interactions energy: -623.959 where: short stacking energy: -256.469 Base-Backbone interact. energy: -0.854 local terms energy: -245.094160 where: bonds (distance) C4'-P energy: -42.447 bonds (distance) P-C4' energy: -48.404 flat angles C4'-P-C4' energy: -55.404 flat angles P-C4'-P energy: -35.356 tors. eta vs tors. theta energy: -63.483 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -860.973049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.973049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.822957 (E_RNA) where: Base-Base interactions energy: -605.665 where: short stacking energy: -260.703 Base-Backbone interact. energy: -0.206 local terms energy: -255.951438 where: bonds (distance) C4'-P energy: -46.548 bonds (distance) P-C4' energy: -49.912 flat angles C4'-P-C4' energy: -52.985 flat angles P-C4'-P energy: -31.220 tors. eta vs tors. theta energy: -75.287 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -824.983669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.983669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.410673 (E_RNA) where: Base-Base interactions energy: -594.452 where: short stacking energy: -230.341 Base-Backbone interact. energy: -1.189 local terms energy: -229.769448 where: bonds (distance) C4'-P energy: -37.324 bonds (distance) P-C4' energy: -40.347 flat angles C4'-P-C4' energy: -54.151 flat angles P-C4'-P energy: -36.881 tors. eta vs tors. theta energy: -61.066 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -787.499701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.499701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.719113 (E_RNA) where: Base-Base interactions energy: -572.673 where: short stacking energy: -229.293 Base-Backbone interact. energy: 0.507 local terms energy: -215.553472 where: bonds (distance) C4'-P energy: -31.098 bonds (distance) P-C4' energy: -49.071 flat angles C4'-P-C4' energy: -43.288 flat angles P-C4'-P energy: -33.588 tors. eta vs tors. theta energy: -58.508 Dist. restrs. and SS energy: 0.219 (S_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: 436 Temperature: 1.150000 Total energy: -793.526468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.526468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.870716 (E_RNA) where: Base-Base interactions energy: -568.025 where: short stacking energy: -228.921 Base-Backbone interact. energy: -0.398 local terms energy: -227.447484 where: bonds (distance) C4'-P energy: -40.068 bonds (distance) P-C4' energy: -46.524 flat angles C4'-P-C4' energy: -51.843 flat angles P-C4'-P energy: -29.907 tors. eta vs tors. theta energy: -59.105 Dist. restrs. and SS energy: 2.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -723.646403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.646403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.124085 (E_RNA) where: Base-Base interactions energy: -497.856 where: short stacking energy: -193.791 Base-Backbone interact. energy: -1.294 local terms energy: -225.974338 where: bonds (distance) C4'-P energy: -36.879 bonds (distance) P-C4' energy: -46.952 flat angles C4'-P-C4' energy: -44.381 flat angles P-C4'-P energy: -40.293 tors. eta vs tors. theta energy: -57.470 Dist. restrs. and SS energy: 1.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -721.514967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.514967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.501801 (E_RNA) where: Base-Base interactions energy: -523.006 where: short stacking energy: -210.730 Base-Backbone interact. energy: -2.223 local terms energy: -197.272814 where: bonds (distance) C4'-P energy: -43.070 bonds (distance) P-C4' energy: -31.901 flat angles C4'-P-C4' energy: -45.702 flat angles P-C4'-P energy: -27.009 tors. eta vs tors. theta energy: -49.591 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -685.306010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.306010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.825561 (E_RNA) where: Base-Base interactions energy: -489.100 where: short stacking energy: -188.327 Base-Backbone interact. energy: -2.581 local terms energy: -194.144907 where: bonds (distance) C4'-P energy: -33.092 bonds (distance) P-C4' energy: -48.386 flat angles C4'-P-C4' energy: -40.631 flat angles P-C4'-P energy: -32.507 tors. eta vs tors. theta energy: -39.529 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -664.636083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.636083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.128911 (E_RNA) where: Base-Base interactions energy: -480.839 where: short stacking energy: -181.268 Base-Backbone interact. energy: -1.199 local terms energy: -189.090934 where: bonds (distance) C4'-P energy: -42.610 bonds (distance) P-C4' energy: -39.702 flat angles C4'-P-C4' energy: -35.964 flat angles P-C4'-P energy: -32.147 tors. eta vs tors. theta energy: -38.668 Dist. restrs. and SS energy: 6.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -908.215007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.215007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.646483 (E_RNA) where: Base-Base interactions energy: -640.340 where: short stacking energy: -269.235 Base-Backbone interact. energy: -1.318 local terms energy: -266.989177 where: bonds (distance) C4'-P energy: -53.309 bonds (distance) P-C4' energy: -47.026 flat angles C4'-P-C4' energy: -56.329 flat angles P-C4'-P energy: -40.948 tors. eta vs tors. theta energy: -69.377 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -884.960106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.960106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.208721 (E_RNA) where: Base-Base interactions energy: -619.872 where: short stacking energy: -271.420 Base-Backbone interact. energy: -1.070 local terms energy: -264.266293 where: bonds (distance) C4'-P energy: -46.047 bonds (distance) P-C4' energy: -51.546 flat angles C4'-P-C4' energy: -57.906 flat angles P-C4'-P energy: -38.377 tors. eta vs tors. theta energy: -70.390 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -867.549504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.549504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.382523 (E_RNA) where: Base-Base interactions energy: -610.611 where: short stacking energy: -258.205 Base-Backbone interact. energy: -0.874 local terms energy: -256.897452 where: bonds (distance) C4'-P energy: -44.899 bonds (distance) P-C4' energy: -49.021 flat angles C4'-P-C4' energy: -60.978 flat angles P-C4'-P energy: -30.529 tors. eta vs tors. theta energy: -71.470 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -801.411710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.411710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.982139 (E_RNA) where: Base-Base interactions energy: -571.936 where: short stacking energy: -242.078 Base-Backbone interact. energy: 2.137 local terms energy: -232.183352 where: bonds (distance) C4'-P energy: -43.421 bonds (distance) P-C4' energy: -42.296 flat angles C4'-P-C4' energy: -51.920 flat angles P-C4'-P energy: -31.758 tors. eta vs tors. theta energy: -62.788 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -804.169971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.169971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.367685 (E_RNA) where: Base-Base interactions energy: -582.335 where: short stacking energy: -224.961 Base-Backbone interact. energy: 0.214 local terms energy: -222.246713 where: bonds (distance) C4'-P energy: -41.303 bonds (distance) P-C4' energy: -47.598 flat angles C4'-P-C4' energy: -52.174 flat angles P-C4'-P energy: -26.435 tors. eta vs tors. theta energy: -54.737 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -785.351306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.351306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.973125 (E_RNA) where: Base-Base interactions energy: -553.814 where: short stacking energy: -220.665 Base-Backbone interact. energy: 0.167 local terms energy: -232.325462 where: bonds (distance) C4'-P energy: -54.208 bonds (distance) P-C4' energy: -49.555 flat angles C4'-P-C4' energy: -40.786 flat angles P-C4'-P energy: -28.547 tors. eta vs tors. theta energy: -59.229 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -714.840679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.840679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.501374 (E_RNA) where: Base-Base interactions energy: -529.090 where: short stacking energy: -199.583 Base-Backbone interact. energy: 1.232 local terms energy: -188.642905 where: bonds (distance) C4'-P energy: -50.377 bonds (distance) P-C4' energy: -43.703 flat angles C4'-P-C4' energy: -29.668 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -39.991 Dist. restrs. and SS energy: 1.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -716.859882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.859882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.366519 (E_RNA) where: Base-Base interactions energy: -508.885 where: short stacking energy: -203.665 Base-Backbone interact. energy: -1.091 local terms energy: -207.390775 where: bonds (distance) C4'-P energy: -46.151 bonds (distance) P-C4' energy: -37.556 flat angles C4'-P-C4' energy: -50.501 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -52.744 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -678.502745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.502745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.318015 (E_RNA) where: Base-Base interactions energy: -495.438 where: short stacking energy: -199.951 Base-Backbone interact. energy: -0.148 local terms energy: -183.732216 where: bonds (distance) C4'-P energy: -39.669 bonds (distance) P-C4' energy: -31.429 flat angles C4'-P-C4' energy: -42.975 flat angles P-C4'-P energy: -24.968 tors. eta vs tors. theta energy: -44.692 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -719.903095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.903095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.351028 (E_RNA) where: Base-Base interactions energy: -511.361 where: short stacking energy: -205.341 Base-Backbone interact. energy: 0.734 local terms energy: -210.723443 where: bonds (distance) C4'-P energy: -43.271 bonds (distance) P-C4' energy: -48.491 flat angles C4'-P-C4' energy: -39.971 flat angles P-C4'-P energy: -32.670 tors. eta vs tors. theta energy: -46.321 Dist. restrs. and SS energy: 1.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -869.988477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.988477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.327371 (E_RNA) where: Base-Base interactions energy: -609.269 where: short stacking energy: -276.266 Base-Backbone interact. energy: -0.694 local terms energy: -260.364845 where: bonds (distance) C4'-P energy: -50.653 bonds (distance) P-C4' energy: -45.612 flat angles C4'-P-C4' energy: -53.010 flat angles P-C4'-P energy: -36.489 tors. eta vs tors. theta energy: -74.602 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -875.210193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.210193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.979868 (E_RNA) where: Base-Base interactions energy: -619.171 where: short stacking energy: -250.189 Base-Backbone interact. energy: -0.527 local terms energy: -256.282395 where: bonds (distance) C4'-P energy: -43.671 bonds (distance) P-C4' energy: -53.683 flat angles C4'-P-C4' energy: -54.100 flat angles P-C4'-P energy: -32.296 tors. eta vs tors. theta energy: -72.532 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -847.503627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.503627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.398204 (E_RNA) where: Base-Base interactions energy: -606.747 where: short stacking energy: -242.963 Base-Backbone interact. energy: 0.800 local terms energy: -242.451243 where: bonds (distance) C4'-P energy: -49.542 bonds (distance) P-C4' energy: -41.312 flat angles C4'-P-C4' energy: -52.075 flat angles P-C4'-P energy: -29.242 tors. eta vs tors. theta energy: -70.280 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -806.720632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.720632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.709171 (E_RNA) where: Base-Base interactions energy: -566.299 where: short stacking energy: -237.110 Base-Backbone interact. energy: -0.813 local terms energy: -240.596930 where: bonds (distance) C4'-P energy: -50.907 bonds (distance) P-C4' energy: -43.906 flat angles C4'-P-C4' energy: -56.618 flat angles P-C4'-P energy: -25.750 tors. eta vs tors. theta energy: -63.416 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -802.614878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.614878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.341535 (E_RNA) where: Base-Base interactions energy: -565.180 where: short stacking energy: -235.589 Base-Backbone interact. energy: -1.741 local terms energy: -236.421014 where: bonds (distance) C4'-P energy: -44.402 bonds (distance) P-C4' energy: -43.131 flat angles C4'-P-C4' energy: -51.464 flat angles P-C4'-P energy: -33.713 tors. eta vs tors. theta energy: -63.711 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -794.590127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.590127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.370865 (E_RNA) where: Base-Base interactions energy: -558.558 where: short stacking energy: -237.281 Base-Backbone interact. energy: 0.588 local terms energy: -237.400649 where: bonds (distance) C4'-P energy: -41.206 bonds (distance) P-C4' energy: -46.745 flat angles C4'-P-C4' energy: -57.349 flat angles P-C4'-P energy: -32.137 tors. eta vs tors. theta energy: -59.964 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -729.038582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.038582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.092676 (E_RNA) where: Base-Base interactions energy: -504.471 where: short stacking energy: -208.011 Base-Backbone interact. energy: 1.279 local terms energy: -226.901087 where: bonds (distance) C4'-P energy: -35.082 bonds (distance) P-C4' energy: -48.947 flat angles C4'-P-C4' energy: -54.000 flat angles P-C4'-P energy: -31.907 tors. eta vs tors. theta energy: -56.966 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -746.010522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.010522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.151774 (E_RNA) where: Base-Base interactions energy: -523.817 where: short stacking energy: -222.519 Base-Backbone interact. energy: -0.443 local terms energy: -222.891926 where: bonds (distance) C4'-P energy: -41.492 bonds (distance) P-C4' energy: -38.631 flat angles C4'-P-C4' energy: -51.639 flat angles P-C4'-P energy: -34.168 tors. eta vs tors. theta energy: -56.962 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -717.710989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.710989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.729622 (E_RNA) where: Base-Base interactions energy: -526.362 where: short stacking energy: -203.107 Base-Backbone interact. energy: -0.731 local terms energy: -191.636814 where: bonds (distance) C4'-P energy: -39.502 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -41.994 flat angles P-C4'-P energy: -33.822 tors. eta vs tors. theta energy: -50.783 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -676.662599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.662599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.141469 (E_RNA) where: Base-Base interactions energy: -489.466 where: short stacking energy: -198.086 Base-Backbone interact. energy: -0.108 local terms energy: -187.567131 where: bonds (distance) C4'-P energy: -32.985 bonds (distance) P-C4' energy: -34.814 flat angles C4'-P-C4' energy: -39.138 flat angles P-C4'-P energy: -35.534 tors. eta vs tors. theta energy: -45.096 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -880.706620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.706620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.565841 (E_RNA) where: Base-Base interactions energy: -617.237 where: short stacking energy: -263.754 Base-Backbone interact. energy: -1.064 local terms energy: -263.265564 where: bonds (distance) C4'-P energy: -45.631 bonds (distance) P-C4' energy: -44.210 flat angles C4'-P-C4' energy: -56.631 flat angles P-C4'-P energy: -42.420 tors. eta vs tors. theta energy: -74.373 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -873.824301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.824301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.666586 (E_RNA) where: Base-Base interactions energy: -629.226 where: short stacking energy: -251.411 Base-Backbone interact. energy: -2.726 local terms energy: -242.714891 where: bonds (distance) C4'-P energy: -45.917 bonds (distance) P-C4' energy: -45.112 flat angles C4'-P-C4' energy: -56.020 flat angles P-C4'-P energy: -33.797 tors. eta vs tors. theta energy: -61.868 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -847.629755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.629755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.413479 (E_RNA) where: Base-Base interactions energy: -597.062 where: short stacking energy: -234.118 Base-Backbone interact. energy: -1.051 local terms energy: -250.300183 where: bonds (distance) C4'-P energy: -44.859 bonds (distance) P-C4' energy: -52.714 flat angles C4'-P-C4' energy: -57.348 flat angles P-C4'-P energy: -32.502 tors. eta vs tors. theta energy: -62.877 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -817.884970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.884970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.568940 (E_RNA) where: Base-Base interactions energy: -577.741 where: short stacking energy: -235.304 Base-Backbone interact. energy: -0.315 local terms energy: -240.512689 where: bonds (distance) C4'-P energy: -44.820 bonds (distance) P-C4' energy: -47.219 flat angles C4'-P-C4' energy: -55.078 flat angles P-C4'-P energy: -28.803 tors. eta vs tors. theta energy: -64.593 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -802.877155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.877155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.062015 (E_RNA) where: Base-Base interactions energy: -564.444 where: short stacking energy: -223.679 Base-Backbone interact. energy: -1.263 local terms energy: -238.354824 where: bonds (distance) C4'-P energy: -43.877 bonds (distance) P-C4' energy: -41.244 flat angles C4'-P-C4' energy: -56.475 flat angles P-C4'-P energy: -35.903 tors. eta vs tors. theta energy: -60.856 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -788.412917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.412917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.748091 (E_RNA) where: Base-Base interactions energy: -571.978 where: short stacking energy: -237.163 Base-Backbone interact. energy: -0.436 local terms energy: -217.333804 where: bonds (distance) C4'-P energy: -37.431 bonds (distance) P-C4' energy: -50.066 flat angles C4'-P-C4' energy: -41.340 flat angles P-C4'-P energy: -33.700 tors. eta vs tors. theta energy: -54.796 Dist. restrs. and SS energy: 1.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -755.758332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.758332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.391707 (E_RNA) where: Base-Base interactions energy: -533.915 where: short stacking energy: -242.292 Base-Backbone interact. energy: 1.051 local terms energy: -223.527991 where: bonds (distance) C4'-P energy: -44.864 bonds (distance) P-C4' energy: -40.178 flat angles C4'-P-C4' energy: -37.773 flat angles P-C4'-P energy: -32.448 tors. eta vs tors. theta energy: -68.265 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -750.155629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.155629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.647711 (E_RNA) where: Base-Base interactions energy: -543.898 where: short stacking energy: -215.677 Base-Backbone interact. energy: -0.556 local terms energy: -206.193851 where: bonds (distance) C4'-P energy: -36.526 bonds (distance) P-C4' energy: -37.739 flat angles C4'-P-C4' energy: -49.091 flat angles P-C4'-P energy: -28.984 tors. eta vs tors. theta energy: -53.854 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -679.840212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.840212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.837471 (E_RNA) where: Base-Base interactions energy: -505.658 where: short stacking energy: -200.548 Base-Backbone interact. energy: -1.538 local terms energy: -173.641518 where: bonds (distance) C4'-P energy: -31.039 bonds (distance) P-C4' energy: -35.300 flat angles C4'-P-C4' energy: -40.307 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -46.133 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -659.275224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.275224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.710067 (E_RNA) where: Base-Base interactions energy: -487.507 where: short stacking energy: -185.717 Base-Backbone interact. energy: 0.417 local terms energy: -172.620116 where: bonds (distance) C4'-P energy: -32.662 bonds (distance) P-C4' energy: -41.096 flat angles C4'-P-C4' energy: -37.505 flat angles P-C4'-P energy: -20.930 tors. eta vs tors. theta energy: -40.426 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -899.414678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.414678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.002293 (E_RNA) where: Base-Base interactions energy: -643.841 where: short stacking energy: -260.258 Base-Backbone interact. energy: -0.911 local terms energy: -255.249822 where: bonds (distance) C4'-P energy: -41.917 bonds (distance) P-C4' energy: -50.375 flat angles C4'-P-C4' energy: -54.851 flat angles P-C4'-P energy: -41.892 tors. eta vs tors. theta energy: -66.215 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -875.065872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.065872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.224404 (E_RNA) where: Base-Base interactions energy: -622.739 where: short stacking energy: -260.334 Base-Backbone interact. energy: -1.035 local terms energy: -252.450616 where: bonds (distance) C4'-P energy: -43.050 bonds (distance) P-C4' energy: -46.846 flat angles C4'-P-C4' energy: -52.545 flat angles P-C4'-P energy: -38.935 tors. eta vs tors. theta energy: -71.075 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -834.682332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.682332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.188688 (E_RNA) where: Base-Base interactions energy: -582.214 where: short stacking energy: -235.680 Base-Backbone interact. energy: 2.399 local terms energy: -255.373033 where: bonds (distance) C4'-P energy: -44.445 bonds (distance) P-C4' energy: -57.944 flat angles C4'-P-C4' energy: -54.576 flat angles P-C4'-P energy: -36.992 tors. eta vs tors. theta energy: -61.416 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -815.519572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.519572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.583236 (E_RNA) where: Base-Base interactions energy: -571.050 where: short stacking energy: -240.905 Base-Backbone interact. energy: 1.214 local terms energy: -246.747693 where: bonds (distance) C4'-P energy: -43.717 bonds (distance) P-C4' energy: -49.015 flat angles C4'-P-C4' energy: -51.105 flat angles P-C4'-P energy: -35.996 tors. eta vs tors. theta energy: -66.915 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -812.256241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.256241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.879934 (E_RNA) where: Base-Base interactions energy: -570.521 where: short stacking energy: -233.212 Base-Backbone interact. energy: -1.447 local terms energy: -240.912504 where: bonds (distance) C4'-P energy: -39.575 bonds (distance) P-C4' energy: -51.709 flat angles C4'-P-C4' energy: -56.637 flat angles P-C4'-P energy: -38.239 tors. eta vs tors. theta energy: -54.752 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -764.605333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.605333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.333801 (E_RNA) where: Base-Base interactions energy: -537.678 where: short stacking energy: -217.625 Base-Backbone interact. energy: -0.858 local terms energy: -226.797584 where: bonds (distance) C4'-P energy: -34.539 bonds (distance) P-C4' energy: -48.709 flat angles C4'-P-C4' energy: -53.514 flat angles P-C4'-P energy: -30.851 tors. eta vs tors. theta energy: -59.185 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -754.475406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.475406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.205801 (E_RNA) where: Base-Base interactions energy: -534.201 where: short stacking energy: -223.640 Base-Backbone interact. energy: 2.730 local terms energy: -223.734913 where: bonds (distance) C4'-P energy: -46.742 bonds (distance) P-C4' energy: -42.732 flat angles C4'-P-C4' energy: -39.997 flat angles P-C4'-P energy: -34.291 tors. eta vs tors. theta energy: -59.974 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -712.560129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.560129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.970258 (E_RNA) where: Base-Base interactions energy: -488.353 where: short stacking energy: -201.912 Base-Backbone interact. energy: -1.568 local terms energy: -223.049293 where: bonds (distance) C4'-P energy: -48.021 bonds (distance) P-C4' energy: -41.051 flat angles C4'-P-C4' energy: -45.693 flat angles P-C4'-P energy: -33.316 tors. eta vs tors. theta energy: -54.968 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -674.363156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.363156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.962358 (E_RNA) where: Base-Base interactions energy: -487.668 where: short stacking energy: -197.029 Base-Backbone interact. energy: -2.456 local terms energy: -184.837746 where: bonds (distance) C4'-P energy: -38.957 bonds (distance) P-C4' energy: -46.980 flat angles C4'-P-C4' energy: -38.497 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -42.822 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -666.808933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.808933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.675212 (E_RNA) where: Base-Base interactions energy: -485.663 where: short stacking energy: -188.911 Base-Backbone interact. energy: -0.618 local terms energy: -181.394251 where: bonds (distance) C4'-P energy: -39.743 bonds (distance) P-C4' energy: -34.412 flat angles C4'-P-C4' energy: -44.635 flat angles P-C4'-P energy: -26.829 tors. eta vs tors. theta energy: -35.776 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -887.345493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.345493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.650959 (E_RNA) where: Base-Base interactions energy: -636.814 where: short stacking energy: -265.496 Base-Backbone interact. energy: -0.837 local terms energy: -250.000385 where: bonds (distance) C4'-P energy: -45.904 bonds (distance) P-C4' energy: -45.109 flat angles C4'-P-C4' energy: -53.296 flat angles P-C4'-P energy: -40.267 tors. eta vs tors. theta energy: -65.425 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -886.055006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.055006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.872437 (E_RNA) where: Base-Base interactions energy: -618.943 where: short stacking energy: -267.071 Base-Backbone interact. energy: -0.583 local terms energy: -267.346442 where: bonds (distance) C4'-P energy: -51.367 bonds (distance) P-C4' energy: -51.610 flat angles C4'-P-C4' energy: -55.869 flat angles P-C4'-P energy: -34.027 tors. eta vs tors. theta energy: -74.474 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -832.768676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.768676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.196500 (E_RNA) where: Base-Base interactions energy: -590.115 where: short stacking energy: -262.644 Base-Backbone interact. energy: -1.179 local terms energy: -241.902521 where: bonds (distance) C4'-P energy: -38.814 bonds (distance) P-C4' energy: -40.939 flat angles C4'-P-C4' energy: -54.031 flat angles P-C4'-P energy: -39.652 tors. eta vs tors. theta energy: -68.467 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -843.667400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.667400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.490563 (E_RNA) where: Base-Base interactions energy: -603.940 where: short stacking energy: -258.309 Base-Backbone interact. energy: -0.735 local terms energy: -239.815448 where: bonds (distance) C4'-P energy: -42.408 bonds (distance) P-C4' energy: -38.810 flat angles C4'-P-C4' energy: -55.093 flat angles P-C4'-P energy: -34.344 tors. eta vs tors. theta energy: -69.160 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -766.991285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.991285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.437995 (E_RNA) where: Base-Base interactions energy: -562.841 where: short stacking energy: -246.405 Base-Backbone interact. energy: -1.255 local terms energy: -203.342198 where: bonds (distance) C4'-P energy: -30.457 bonds (distance) P-C4' energy: -38.575 flat angles C4'-P-C4' energy: -49.858 flat angles P-C4'-P energy: -26.514 tors. eta vs tors. theta energy: -57.939 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -766.474731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.474731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.614197 (E_RNA) where: Base-Base interactions energy: -537.571 where: short stacking energy: -220.207 Base-Backbone interact. energy: -1.516 local terms energy: -227.526800 where: bonds (distance) C4'-P energy: -43.308 bonds (distance) P-C4' energy: -47.945 flat angles C4'-P-C4' energy: -55.289 flat angles P-C4'-P energy: -32.878 tors. eta vs tors. theta energy: -48.108 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -748.485312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.485312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.973414 (E_RNA) where: Base-Base interactions energy: -523.578 where: short stacking energy: -213.671 Base-Backbone interact. energy: -3.342 local terms energy: -222.054084 where: bonds (distance) C4'-P energy: -42.612 bonds (distance) P-C4' energy: -54.850 flat angles C4'-P-C4' energy: -48.932 flat angles P-C4'-P energy: -19.397 tors. eta vs tors. theta energy: -56.262 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -713.363008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.363008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.272444 (E_RNA) where: Base-Base interactions energy: -521.982 where: short stacking energy: -194.332 Base-Backbone interact. energy: -1.338 local terms energy: -190.951782 where: bonds (distance) C4'-P energy: -43.920 bonds (distance) P-C4' energy: -39.450 flat angles C4'-P-C4' energy: -33.127 flat angles P-C4'-P energy: -25.222 tors. eta vs tors. theta energy: -49.232 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -694.907944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.907944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.864653 (E_RNA) where: Base-Base interactions energy: -486.677 where: short stacking energy: -192.290 Base-Backbone interact. energy: -0.812 local terms energy: -208.376356 where: bonds (distance) C4'-P energy: -43.000 bonds (distance) P-C4' energy: -44.368 flat angles C4'-P-C4' energy: -45.008 flat angles P-C4'-P energy: -28.011 tors. eta vs tors. theta energy: -47.990 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -657.478114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.478114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.409948 (E_RNA) where: Base-Base interactions energy: -477.757 where: short stacking energy: -191.010 Base-Backbone interact. energy: 1.452 local terms energy: -182.104712 where: bonds (distance) C4'-P energy: -38.075 bonds (distance) P-C4' energy: -28.950 flat angles C4'-P-C4' energy: -42.921 flat angles P-C4'-P energy: -28.858 tors. eta vs tors. theta energy: -43.300 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -895.866849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.866849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.630431 (E_RNA) where: Base-Base interactions energy: -631.007 where: short stacking energy: -268.346 Base-Backbone interact. energy: -0.295 local terms energy: -265.328484 where: bonds (distance) C4'-P energy: -50.904 bonds (distance) P-C4' energy: -52.843 flat angles C4'-P-C4' energy: -50.981 flat angles P-C4'-P energy: -33.854 tors. eta vs tors. theta energy: -76.748 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -873.797095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.797095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.860495 (E_RNA) where: Base-Base interactions energy: -621.579 where: short stacking energy: -265.243 Base-Backbone interact. energy: 0.429 local terms energy: -253.710674 where: bonds (distance) C4'-P energy: -45.725 bonds (distance) P-C4' energy: -42.299 flat angles C4'-P-C4' energy: -57.946 flat angles P-C4'-P energy: -40.363 tors. eta vs tors. theta energy: -67.377 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -847.828040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.828040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.106230 (E_RNA) where: Base-Base interactions energy: -605.847 where: short stacking energy: -240.098 Base-Backbone interact. energy: 0.189 local terms energy: -243.448433 where: bonds (distance) C4'-P energy: -41.152 bonds (distance) P-C4' energy: -51.492 flat angles C4'-P-C4' energy: -55.229 flat angles P-C4'-P energy: -31.516 tors. eta vs tors. theta energy: -64.059 Dist. restrs. and SS energy: 1.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -836.092735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.092735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.398451 (E_RNA) where: Base-Base interactions energy: -581.376 where: short stacking energy: -231.740 Base-Backbone interact. energy: -0.026 local terms energy: -255.996759 where: bonds (distance) C4'-P energy: -46.434 bonds (distance) P-C4' energy: -47.881 flat angles C4'-P-C4' energy: -56.006 flat angles P-C4'-P energy: -38.739 tors. eta vs tors. theta energy: -66.936 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -792.185856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.185856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.634311 (E_RNA) where: Base-Base interactions energy: -560.071 where: short stacking energy: -231.070 Base-Backbone interact. energy: 1.653 local terms energy: -234.215967 where: bonds (distance) C4'-P energy: -46.361 bonds (distance) P-C4' energy: -48.894 flat angles C4'-P-C4' energy: -46.807 flat angles P-C4'-P energy: -36.870 tors. eta vs tors. theta energy: -55.284 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -756.415293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.415293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.712517 (E_RNA) where: Base-Base interactions energy: -536.712 where: short stacking energy: -224.379 Base-Backbone interact. energy: 0.365 local terms energy: -220.365638 where: bonds (distance) C4'-P energy: -42.098 bonds (distance) P-C4' energy: -43.704 flat angles C4'-P-C4' energy: -41.735 flat angles P-C4'-P energy: -32.467 tors. eta vs tors. theta energy: -60.361 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -745.021178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.021178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.113172 (E_RNA) where: Base-Base interactions energy: -530.386 where: short stacking energy: -210.407 Base-Backbone interact. energy: -0.637 local terms energy: -215.090212 where: bonds (distance) C4'-P energy: -44.911 bonds (distance) P-C4' energy: -44.168 flat angles C4'-P-C4' energy: -43.199 flat angles P-C4'-P energy: -34.890 tors. eta vs tors. theta energy: -47.921 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -724.802412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.802412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.919725 (E_RNA) where: Base-Base interactions energy: -520.176 where: short stacking energy: -209.159 Base-Backbone interact. energy: -0.661 local terms energy: -205.082476 where: bonds (distance) C4'-P energy: -33.579 bonds (distance) P-C4' energy: -48.059 flat angles C4'-P-C4' energy: -43.748 flat angles P-C4'-P energy: -28.903 tors. eta vs tors. theta energy: -50.794 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -687.719891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.719891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.319015 (E_RNA) where: Base-Base interactions energy: -499.059 where: short stacking energy: -205.880 Base-Backbone interact. energy: 0.776 local terms energy: -195.035348 where: bonds (distance) C4'-P energy: -34.956 bonds (distance) P-C4' energy: -39.194 flat angles C4'-P-C4' energy: -39.859 flat angles P-C4'-P energy: -37.937 tors. eta vs tors. theta energy: -43.088 Dist. restrs. and SS energy: 5.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -670.143955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.143955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.456457 (E_RNA) where: Base-Base interactions energy: -500.459 where: short stacking energy: -190.192 Base-Backbone interact. energy: -1.977 local terms energy: -168.020959 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -33.684 flat angles C4'-P-C4' energy: -47.266 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -37.216 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -902.938298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.938298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.106485 (E_RNA) where: Base-Base interactions energy: -634.823 where: short stacking energy: -265.694 Base-Backbone interact. energy: -2.146 local terms energy: -266.137732 where: bonds (distance) C4'-P energy: -49.122 bonds (distance) P-C4' energy: -54.453 flat angles C4'-P-C4' energy: -55.102 flat angles P-C4'-P energy: -32.886 tors. eta vs tors. theta energy: -74.575 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -862.031955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.031955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.669552 (E_RNA) where: Base-Base interactions energy: -604.554 where: short stacking energy: -243.952 Base-Backbone interact. energy: -0.586 local terms energy: -257.528984 where: bonds (distance) C4'-P energy: -46.651 bonds (distance) P-C4' energy: -47.774 flat angles C4'-P-C4' energy: -56.056 flat angles P-C4'-P energy: -40.389 tors. eta vs tors. theta energy: -66.659 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -843.734164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.734164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.554028 (E_RNA) where: Base-Base interactions energy: -587.369 where: short stacking energy: -253.003 Base-Backbone interact. energy: -1.530 local terms energy: -255.654795 where: bonds (distance) C4'-P energy: -41.869 bonds (distance) P-C4' energy: -51.339 flat angles C4'-P-C4' energy: -54.032 flat angles P-C4'-P energy: -40.959 tors. eta vs tors. theta energy: -67.456 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -847.175506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.175506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.031341 (E_RNA) where: Base-Base interactions energy: -602.630 where: short stacking energy: -259.912 Base-Backbone interact. energy: -0.536 local terms energy: -245.865325 where: bonds (distance) C4'-P energy: -43.073 bonds (distance) P-C4' energy: -41.643 flat angles C4'-P-C4' energy: -53.115 flat angles P-C4'-P energy: -33.036 tors. eta vs tors. theta energy: -74.999 Dist. restrs. and SS energy: 1.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -789.895027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.895027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.801087 (E_RNA) where: Base-Base interactions energy: -574.920 where: short stacking energy: -228.817 Base-Backbone interact. energy: -0.754 local terms energy: -215.127021 where: bonds (distance) C4'-P energy: -33.483 bonds (distance) P-C4' energy: -43.272 flat angles C4'-P-C4' energy: -51.256 flat angles P-C4'-P energy: -31.692 tors. eta vs tors. theta energy: -55.424 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -764.988805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.988805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.363619 (E_RNA) where: Base-Base interactions energy: -536.595 where: short stacking energy: -230.096 Base-Backbone interact. energy: 0.293 local terms energy: -229.062127 where: bonds (distance) C4'-P energy: -42.575 bonds (distance) P-C4' energy: -46.517 flat angles C4'-P-C4' energy: -47.605 flat angles P-C4'-P energy: -29.386 tors. eta vs tors. theta energy: -62.979 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -729.978607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.978607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.394200 (E_RNA) where: Base-Base interactions energy: -521.420 where: short stacking energy: -195.673 Base-Backbone interact. energy: -0.933 local terms energy: -208.041117 where: bonds (distance) C4'-P energy: -45.103 bonds (distance) P-C4' energy: -36.079 flat angles C4'-P-C4' energy: -47.051 flat angles P-C4'-P energy: -29.493 tors. eta vs tors. theta energy: -50.315 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -729.844327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.844327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.452299 (E_RNA) where: Base-Base interactions energy: -535.293 where: short stacking energy: -215.366 Base-Backbone interact. energy: 0.906 local terms energy: -196.064582 where: bonds (distance) C4'-P energy: -35.371 bonds (distance) P-C4' energy: -40.269 flat angles C4'-P-C4' energy: -47.271 flat angles P-C4'-P energy: -28.039 tors. eta vs tors. theta energy: -45.114 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -722.556250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.556250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.944581 (E_RNA) where: Base-Base interactions energy: -513.107 where: short stacking energy: -208.187 Base-Backbone interact. energy: -0.353 local terms energy: -209.484260 where: bonds (distance) C4'-P energy: -42.316 bonds (distance) P-C4' energy: -43.662 flat angles C4'-P-C4' energy: -46.112 flat angles P-C4'-P energy: -29.303 tors. eta vs tors. theta energy: -48.091 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -669.106101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.106101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.856360 (E_RNA) where: Base-Base interactions energy: -482.703 where: short stacking energy: -200.839 Base-Backbone interact. energy: -0.352 local terms energy: -186.802099 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -42.346 flat angles C4'-P-C4' energy: -44.407 flat angles P-C4'-P energy: -33.341 tors. eta vs tors. theta energy: -42.219 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -886.247476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.247476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.259430 (E_RNA) where: Base-Base interactions energy: -619.045 where: short stacking energy: -267.965 Base-Backbone interact. energy: 0.009 local terms energy: -268.224214 where: bonds (distance) C4'-P energy: -52.749 bonds (distance) P-C4' energy: -48.751 flat angles C4'-P-C4' energy: -50.225 flat angles P-C4'-P energy: -42.115 tors. eta vs tors. theta energy: -74.384 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -871.963659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.963659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.515493 (E_RNA) where: Base-Base interactions energy: -621.086 where: short stacking energy: -249.832 Base-Backbone interact. energy: -0.963 local terms energy: -250.466561 where: bonds (distance) C4'-P energy: -43.073 bonds (distance) P-C4' energy: -48.353 flat angles C4'-P-C4' energy: -57.052 flat angles P-C4'-P energy: -34.918 tors. eta vs tors. theta energy: -67.070 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -841.577010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.577010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.316632 (E_RNA) where: Base-Base interactions energy: -617.740 where: short stacking energy: -258.670 Base-Backbone interact. energy: -0.891 local terms energy: -223.686183 where: bonds (distance) C4'-P energy: -41.541 bonds (distance) P-C4' energy: -38.595 flat angles C4'-P-C4' energy: -55.417 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -65.938 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -835.304466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.304466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.944561 (E_RNA) where: Base-Base interactions energy: -576.306 where: short stacking energy: -247.042 Base-Backbone interact. energy: -0.284 local terms energy: -260.354438 where: bonds (distance) C4'-P energy: -51.277 bonds (distance) P-C4' energy: -50.421 flat angles C4'-P-C4' energy: -54.183 flat angles P-C4'-P energy: -34.062 tors. eta vs tors. theta energy: -70.411 Dist. restrs. and SS energy: 1.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -811.371039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.371039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.732777 (E_RNA) where: Base-Base interactions energy: -578.963 where: short stacking energy: -243.331 Base-Backbone interact. energy: -1.428 local terms energy: -231.341951 where: bonds (distance) C4'-P energy: -45.231 bonds (distance) P-C4' energy: -42.721 flat angles C4'-P-C4' energy: -49.422 flat angles P-C4'-P energy: -33.589 tors. eta vs tors. theta energy: -60.380 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -763.160325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.160325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.469602 (E_RNA) where: Base-Base interactions energy: -547.075 where: short stacking energy: -234.026 Base-Backbone interact. energy: -1.366 local terms energy: -215.028724 where: bonds (distance) C4'-P energy: -40.290 bonds (distance) P-C4' energy: -43.083 flat angles C4'-P-C4' energy: -52.085 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -54.420 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -745.865044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.865044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.146374 (E_RNA) where: Base-Base interactions energy: -528.562 where: short stacking energy: -224.855 Base-Backbone interact. energy: -0.315 local terms energy: -217.268959 where: bonds (distance) C4'-P energy: -42.984 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -51.998 flat angles P-C4'-P energy: -41.061 tors. eta vs tors. theta energy: -52.982 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -736.127416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.127416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.545409 (E_RNA) where: Base-Base interactions energy: -526.699 where: short stacking energy: -224.940 Base-Backbone interact. energy: 0.912 local terms energy: -210.759029 where: bonds (distance) C4'-P energy: -35.733 bonds (distance) P-C4' energy: -38.544 flat angles C4'-P-C4' energy: -52.885 flat angles P-C4'-P energy: -33.596 tors. eta vs tors. theta energy: -50.001 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -700.719316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.719316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.275263 (E_RNA) where: Base-Base interactions energy: -497.568 where: short stacking energy: -208.669 Base-Backbone interact. energy: -1.064 local terms energy: -202.643013 where: bonds (distance) C4'-P energy: -43.511 bonds (distance) P-C4' energy: -32.269 flat angles C4'-P-C4' energy: -42.712 flat angles P-C4'-P energy: -26.715 tors. eta vs tors. theta energy: -57.437 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -638.028345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.028345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.820601 (E_RNA) where: Base-Base interactions energy: -439.792 where: short stacking energy: -174.330 Base-Backbone interact. energy: -1.475 local terms energy: -201.553688 where: bonds (distance) C4'-P energy: -39.868 bonds (distance) P-C4' energy: -46.894 flat angles C4'-P-C4' energy: -46.403 flat angles P-C4'-P energy: -25.294 tors. eta vs tors. theta energy: -43.095 Dist. restrs. and SS energy: 4.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -889.589057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.589057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.757115 (E_RNA) where: Base-Base interactions energy: -631.460 where: short stacking energy: -270.322 Base-Backbone interact. energy: 2.022 local terms energy: -260.319783 where: bonds (distance) C4'-P energy: -53.810 bonds (distance) P-C4' energy: -44.953 flat angles C4'-P-C4' energy: -54.694 flat angles P-C4'-P energy: -37.204 tors. eta vs tors. theta energy: -69.659 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -862.451249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.451249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.404909 (E_RNA) where: Base-Base interactions energy: -612.417 where: short stacking energy: -265.735 Base-Backbone interact. energy: -0.723 local terms energy: -251.265254 where: bonds (distance) C4'-P energy: -45.691 bonds (distance) P-C4' energy: -47.689 flat angles C4'-P-C4' energy: -52.905 flat angles P-C4'-P energy: -29.713 tors. eta vs tors. theta energy: -75.268 Dist. restrs. and SS energy: 1.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -851.944997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.944997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.172178 (E_RNA) where: Base-Base interactions energy: -602.543 where: short stacking energy: -254.799 Base-Backbone interact. energy: -2.304 local terms energy: -248.324942 where: bonds (distance) C4'-P energy: -44.436 bonds (distance) P-C4' energy: -40.389 flat angles C4'-P-C4' energy: -59.095 flat angles P-C4'-P energy: -35.550 tors. eta vs tors. theta energy: -68.855 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -829.269530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.269530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.784041 (E_RNA) where: Base-Base interactions energy: -595.920 where: short stacking energy: -216.838 Base-Backbone interact. energy: -0.899 local terms energy: -232.965657 where: bonds (distance) C4'-P energy: -45.178 bonds (distance) P-C4' energy: -45.149 flat angles C4'-P-C4' energy: -47.839 flat angles P-C4'-P energy: -31.735 tors. eta vs tors. theta energy: -63.065 Dist. restrs. and SS energy: 0.515 (S_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: 445 Temperature: 1.100000 Total energy: -802.482833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.482833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.735049 (E_RNA) where: Base-Base interactions energy: -557.107 where: short stacking energy: -231.370 Base-Backbone interact. energy: -2.536 local terms energy: -243.092205 where: bonds (distance) C4'-P energy: -40.370 bonds (distance) P-C4' energy: -51.803 flat angles C4'-P-C4' energy: -50.012 flat angles P-C4'-P energy: -32.691 tors. eta vs tors. theta energy: -68.216 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -776.288097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.288097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.662172 (E_RNA) where: Base-Base interactions energy: -542.888 where: short stacking energy: -242.639 Base-Backbone interact. energy: -0.981 local terms energy: -234.793158 where: bonds (distance) C4'-P energy: -40.558 bonds (distance) P-C4' energy: -43.366 flat angles C4'-P-C4' energy: -47.177 flat angles P-C4'-P energy: -37.631 tors. eta vs tors. theta energy: -66.062 Dist. restrs. and SS energy: 2.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -739.566416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.566416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.910074 (E_RNA) where: Base-Base interactions energy: -523.839 where: short stacking energy: -219.077 Base-Backbone interact. energy: -0.469 local terms energy: -215.602118 where: bonds (distance) C4'-P energy: -33.074 bonds (distance) P-C4' energy: -41.976 flat angles C4'-P-C4' energy: -54.134 flat angles P-C4'-P energy: -36.533 tors. eta vs tors. theta energy: -49.885 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -711.685734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.685734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.160661 (E_RNA) where: Base-Base interactions energy: -504.663 where: short stacking energy: -211.324 Base-Backbone interact. energy: -0.856 local terms energy: -206.641964 where: bonds (distance) C4'-P energy: -38.044 bonds (distance) P-C4' energy: -34.672 flat angles C4'-P-C4' energy: -45.190 flat angles P-C4'-P energy: -36.230 tors. eta vs tors. theta energy: -52.506 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -706.732089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.732089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.865728 (E_RNA) where: Base-Base interactions energy: -504.001 where: short stacking energy: -217.172 Base-Backbone interact. energy: 0.279 local terms energy: -204.143043 where: bonds (distance) C4'-P energy: -29.217 bonds (distance) P-C4' energy: -42.947 flat angles C4'-P-C4' energy: -47.465 flat angles P-C4'-P energy: -37.194 tors. eta vs tors. theta energy: -47.320 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -668.640151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.640151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.895313 (E_RNA) where: Base-Base interactions energy: -484.272 where: short stacking energy: -194.788 Base-Backbone interact. energy: -0.743 local terms energy: -184.880284 where: bonds (distance) C4'-P energy: -39.252 bonds (distance) P-C4' energy: -38.760 flat angles C4'-P-C4' energy: -39.039 flat angles P-C4'-P energy: -24.315 tors. eta vs tors. theta energy: -43.515 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -877.468965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.468965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.730890 (E_RNA) where: Base-Base interactions energy: -618.942 where: short stacking energy: -250.706 Base-Backbone interact. energy: -0.748 local terms energy: -259.041655 where: bonds (distance) C4'-P energy: -43.184 bonds (distance) P-C4' energy: -54.579 flat angles C4'-P-C4' energy: -55.778 flat angles P-C4'-P energy: -33.612 tors. eta vs tors. theta energy: -71.888 Dist. restrs. and SS energy: 1.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -880.147567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.147567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.522603 (E_RNA) where: Base-Base interactions energy: -616.978 where: short stacking energy: -248.884 Base-Backbone interact. energy: 2.478 local terms energy: -266.022461 where: bonds (distance) C4'-P energy: -49.809 bonds (distance) P-C4' energy: -55.112 flat angles C4'-P-C4' energy: -57.581 flat angles P-C4'-P energy: -37.550 tors. eta vs tors. theta energy: -65.970 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -841.305142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.305142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.152135 (E_RNA) where: Base-Base interactions energy: -586.457 where: short stacking energy: -235.700 Base-Backbone interact. energy: 1.504 local terms energy: -257.198912 where: bonds (distance) C4'-P energy: -48.183 bonds (distance) P-C4' energy: -52.153 flat angles C4'-P-C4' energy: -53.816 flat angles P-C4'-P energy: -43.038 tors. eta vs tors. theta energy: -60.009 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -838.571816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.571816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.793957 (E_RNA) where: Base-Base interactions energy: -586.809 where: short stacking energy: -241.700 Base-Backbone interact. energy: 0.089 local terms energy: -252.074606 where: bonds (distance) C4'-P energy: -48.810 bonds (distance) P-C4' energy: -44.219 flat angles C4'-P-C4' energy: -56.730 flat angles P-C4'-P energy: -39.581 tors. eta vs tors. theta energy: -62.735 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -786.078638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.078638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.297299 (E_RNA) where: Base-Base interactions energy: -553.276 where: short stacking energy: -229.258 Base-Backbone interact. energy: 2.193 local terms energy: -235.213356 where: bonds (distance) C4'-P energy: -49.889 bonds (distance) P-C4' energy: -45.310 flat angles C4'-P-C4' energy: -49.800 flat angles P-C4'-P energy: -29.837 tors. eta vs tors. theta energy: -60.377 Dist. restrs. and SS energy: 0.219 (S_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: 446 Temperature: 1.150000 Total energy: -789.797577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.797577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.536774 (E_RNA) where: Base-Base interactions energy: -571.003 where: short stacking energy: -225.755 Base-Backbone interact. energy: 6.601 local terms energy: -226.135096 where: bonds (distance) C4'-P energy: -44.115 bonds (distance) P-C4' energy: -46.138 flat angles C4'-P-C4' energy: -46.040 flat angles P-C4'-P energy: -37.353 tors. eta vs tors. theta energy: -52.489 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -745.524317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.524317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.943154 (E_RNA) where: Base-Base interactions energy: -525.215 where: short stacking energy: -209.972 Base-Backbone interact. energy: -0.266 local terms energy: -220.462579 where: bonds (distance) C4'-P energy: -44.742 bonds (distance) P-C4' energy: -42.250 flat angles C4'-P-C4' energy: -44.995 flat angles P-C4'-P energy: -39.308 tors. eta vs tors. theta energy: -49.168 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -730.095593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.095593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.296402 (E_RNA) where: Base-Base interactions energy: -516.627 where: short stacking energy: -207.241 Base-Backbone interact. energy: -0.449 local terms energy: -214.219711 where: bonds (distance) C4'-P energy: -38.079 bonds (distance) P-C4' energy: -42.644 flat angles C4'-P-C4' energy: -50.549 flat angles P-C4'-P energy: -27.936 tors. eta vs tors. theta energy: -55.012 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -689.969221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.969221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.652182 (E_RNA) where: Base-Base interactions energy: -498.616 where: short stacking energy: -195.733 Base-Backbone interact. energy: -2.339 local terms energy: -189.697455 where: bonds (distance) C4'-P energy: -35.097 bonds (distance) P-C4' energy: -38.622 flat angles C4'-P-C4' energy: -42.590 flat angles P-C4'-P energy: -31.056 tors. eta vs tors. theta energy: -42.332 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -654.915065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.915065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.325807 (E_RNA) where: Base-Base interactions energy: -474.106 where: short stacking energy: -182.877 Base-Backbone interact. energy: 2.213 local terms energy: -183.432564 where: bonds (distance) C4'-P energy: -20.734 bonds (distance) P-C4' energy: -48.400 flat angles C4'-P-C4' energy: -45.428 flat angles P-C4'-P energy: -32.228 tors. eta vs tors. theta energy: -36.642 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -879.250065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.250065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.214611 (E_RNA) where: Base-Base interactions energy: -626.716 where: short stacking energy: -275.294 Base-Backbone interact. energy: 0.312 local terms energy: -253.810648 where: bonds (distance) C4'-P energy: -43.331 bonds (distance) P-C4' energy: -45.991 flat angles C4'-P-C4' energy: -54.804 flat angles P-C4'-P energy: -32.601 tors. eta vs tors. theta energy: -77.084 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -883.097988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.097988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.956782 (E_RNA) where: Base-Base interactions energy: -628.672 where: short stacking energy: -272.848 Base-Backbone interact. energy: -0.989 local terms energy: -254.296038 where: bonds (distance) C4'-P energy: -41.856 bonds (distance) P-C4' energy: -48.419 flat angles C4'-P-C4' energy: -55.032 flat angles P-C4'-P energy: -35.525 tors. eta vs tors. theta energy: -73.464 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -855.336952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.336952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.240541 (E_RNA) where: Base-Base interactions energy: -610.085 where: short stacking energy: -257.372 Base-Backbone interact. energy: -0.597 local terms energy: -245.558909 where: bonds (distance) C4'-P energy: -40.711 bonds (distance) P-C4' energy: -45.207 flat angles C4'-P-C4' energy: -59.843 flat angles P-C4'-P energy: -36.938 tors. eta vs tors. theta energy: -62.859 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -839.067187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.067187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.207426 (E_RNA) where: Base-Base interactions energy: -584.162 where: short stacking energy: -254.276 Base-Backbone interact. energy: -2.648 local terms energy: -253.397423 where: bonds (distance) C4'-P energy: -54.146 bonds (distance) P-C4' energy: -48.769 flat angles C4'-P-C4' energy: -51.759 flat angles P-C4'-P energy: -29.193 tors. eta vs tors. theta energy: -69.530 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -798.334547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.334547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.657357 (E_RNA) where: Base-Base interactions energy: -558.517 where: short stacking energy: -236.003 Base-Backbone interact. energy: -2.623 local terms energy: -238.517316 where: bonds (distance) C4'-P energy: -43.462 bonds (distance) P-C4' energy: -48.929 flat angles C4'-P-C4' energy: -51.596 flat angles P-C4'-P energy: -31.320 tors. eta vs tors. theta energy: -63.210 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -807.677661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.677661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.789597 (E_RNA) where: Base-Base interactions energy: -580.274 where: short stacking energy: -250.908 Base-Backbone interact. energy: 0.077 local terms energy: -227.592950 where: bonds (distance) C4'-P energy: -40.847 bonds (distance) P-C4' energy: -38.101 flat angles C4'-P-C4' energy: -55.372 flat angles P-C4'-P energy: -30.643 tors. eta vs tors. theta energy: -62.630 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -742.189285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.189285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.860597 (E_RNA) where: Base-Base interactions energy: -523.735 where: short stacking energy: -214.045 Base-Backbone interact. energy: -0.972 local terms energy: -218.153852 where: bonds (distance) C4'-P energy: -39.955 bonds (distance) P-C4' energy: -40.036 flat angles C4'-P-C4' energy: -49.803 flat angles P-C4'-P energy: -38.822 tors. eta vs tors. theta energy: -49.538 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -710.642192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.642192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.408026 (E_RNA) where: Base-Base interactions energy: -515.805 where: short stacking energy: -202.485 Base-Backbone interact. energy: -0.896 local terms energy: -194.707172 where: bonds (distance) C4'-P energy: -43.050 bonds (distance) P-C4' energy: -35.530 flat angles C4'-P-C4' energy: -38.266 flat angles P-C4'-P energy: -29.030 tors. eta vs tors. theta energy: -48.831 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -725.003874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.003874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.661220 (E_RNA) where: Base-Base interactions energy: -520.520 where: short stacking energy: -214.736 Base-Backbone interact. energy: -2.367 local terms energy: -202.774238 where: bonds (distance) C4'-P energy: -43.457 bonds (distance) P-C4' energy: -38.110 flat angles C4'-P-C4' energy: -49.296 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -47.224 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -661.986191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.986191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.546453 (E_RNA) where: Base-Base interactions energy: -462.137 where: short stacking energy: -173.072 Base-Backbone interact. energy: -1.069 local terms energy: -199.340210 where: bonds (distance) C4'-P energy: -47.321 bonds (distance) P-C4' energy: -43.756 flat angles C4'-P-C4' energy: -39.269 flat angles P-C4'-P energy: -26.207 tors. eta vs tors. theta energy: -42.787 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -888.845946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.845946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.246549 (E_RNA) where: Base-Base interactions energy: -635.610 where: short stacking energy: -271.734 Base-Backbone interact. energy: -1.336 local terms energy: -252.300782 where: bonds (distance) C4'-P energy: -47.542 bonds (distance) P-C4' energy: -41.469 flat angles C4'-P-C4' energy: -51.521 flat angles P-C4'-P energy: -40.132 tors. eta vs tors. theta energy: -71.636 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -871.735137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.735137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.140711 (E_RNA) where: Base-Base interactions energy: -611.101 where: short stacking energy: -262.982 Base-Backbone interact. energy: -0.229 local terms energy: -260.811018 where: bonds (distance) C4'-P energy: -51.225 bonds (distance) P-C4' energy: -53.579 flat angles C4'-P-C4' energy: -50.440 flat angles P-C4'-P energy: -38.912 tors. eta vs tors. theta energy: -66.654 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -847.085322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.085322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.808416 (E_RNA) where: Base-Base interactions energy: -601.513 where: short stacking energy: -254.209 Base-Backbone interact. energy: -1.509 local terms energy: -244.786438 where: bonds (distance) C4'-P energy: -49.910 bonds (distance) P-C4' energy: -44.952 flat angles C4'-P-C4' energy: -54.027 flat angles P-C4'-P energy: -35.230 tors. eta vs tors. theta energy: -60.667 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -816.190006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.190006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.409809 (E_RNA) where: Base-Base interactions energy: -582.122 where: short stacking energy: -237.953 Base-Backbone interact. energy: -1.702 local terms energy: -232.585607 where: bonds (distance) C4'-P energy: -41.950 bonds (distance) P-C4' energy: -41.730 flat angles C4'-P-C4' energy: -52.625 flat angles P-C4'-P energy: -37.070 tors. eta vs tors. theta energy: -59.210 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -800.688651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.688651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.299656 (E_RNA) where: Base-Base interactions energy: -567.369 where: short stacking energy: -240.033 Base-Backbone interact. energy: -1.482 local terms energy: -232.449192 where: bonds (distance) C4'-P energy: -42.135 bonds (distance) P-C4' energy: -46.200 flat angles C4'-P-C4' energy: -47.986 flat angles P-C4'-P energy: -34.416 tors. eta vs tors. theta energy: -61.712 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -786.253345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.253345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.004597 (E_RNA) where: Base-Base interactions energy: -566.292 where: short stacking energy: -223.320 Base-Backbone interact. energy: -0.531 local terms energy: -221.182095 where: bonds (distance) C4'-P energy: -43.962 bonds (distance) P-C4' energy: -40.324 flat angles C4'-P-C4' energy: -46.868 flat angles P-C4'-P energy: -33.017 tors. eta vs tors. theta energy: -57.010 Dist. restrs. and SS energy: 1.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -769.837574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.837574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.509770 (E_RNA) where: Base-Base interactions energy: -564.416 where: short stacking energy: -233.394 Base-Backbone interact. energy: -2.227 local terms energy: -203.867057 where: bonds (distance) C4'-P energy: -35.295 bonds (distance) P-C4' energy: -34.345 flat angles C4'-P-C4' energy: -46.936 flat angles P-C4'-P energy: -34.845 tors. eta vs tors. theta energy: -52.447 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -719.670944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.670944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.463921 (E_RNA) where: Base-Base interactions energy: -499.380 where: short stacking energy: -214.830 Base-Backbone interact. energy: -0.373 local terms energy: -220.710992 where: bonds (distance) C4'-P energy: -41.570 bonds (distance) P-C4' energy: -45.001 flat angles C4'-P-C4' energy: -39.004 flat angles P-C4'-P energy: -39.638 tors. eta vs tors. theta energy: -55.497 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -713.055983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.055983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.417658 (E_RNA) where: Base-Base interactions energy: -509.200 where: short stacking energy: -205.907 Base-Backbone interact. energy: -0.882 local terms energy: -203.335360 where: bonds (distance) C4'-P energy: -39.441 bonds (distance) P-C4' energy: -44.882 flat angles C4'-P-C4' energy: -38.861 flat angles P-C4'-P energy: -30.551 tors. eta vs tors. theta energy: -49.601 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -672.600424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.600424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.308059 (E_RNA) where: Base-Base interactions energy: -482.324 where: short stacking energy: -193.134 Base-Backbone interact. energy: 2.651 local terms energy: -193.635481 where: bonds (distance) C4'-P energy: -41.219 bonds (distance) P-C4' energy: -37.344 flat angles C4'-P-C4' energy: -39.608 flat angles P-C4'-P energy: -35.504 tors. eta vs tors. theta energy: -39.960 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -890.353732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.353732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.867678 (E_RNA) where: Base-Base interactions energy: -635.056 where: short stacking energy: -268.272 Base-Backbone interact. energy: 0.574 local terms energy: -256.385829 where: bonds (distance) C4'-P energy: -48.642 bonds (distance) P-C4' energy: -46.212 flat angles C4'-P-C4' energy: -55.297 flat angles P-C4'-P energy: -36.822 tors. eta vs tors. theta energy: -69.414 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -861.738270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.738270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.860940 (E_RNA) where: Base-Base interactions energy: -619.889 where: short stacking energy: -252.231 Base-Backbone interact. energy: -2.707 local terms energy: -240.264422 where: bonds (distance) C4'-P energy: -51.234 bonds (distance) P-C4' energy: -41.962 flat angles C4'-P-C4' energy: -50.615 flat angles P-C4'-P energy: -34.226 tors. eta vs tors. theta energy: -62.228 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -865.083537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.083537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.637902 (E_RNA) where: Base-Base interactions energy: -628.740 where: short stacking energy: -261.574 Base-Backbone interact. energy: -0.392 local terms energy: -236.505193 where: bonds (distance) C4'-P energy: -45.082 bonds (distance) P-C4' energy: -42.077 flat angles C4'-P-C4' energy: -49.675 flat angles P-C4'-P energy: -32.936 tors. eta vs tors. theta energy: -66.735 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -828.748494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.748494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.274658 (E_RNA) where: Base-Base interactions energy: -572.371 where: short stacking energy: -240.530 Base-Backbone interact. energy: -3.013 local terms energy: -253.890121 where: bonds (distance) C4'-P energy: -41.035 bonds (distance) P-C4' energy: -51.872 flat angles C4'-P-C4' energy: -51.210 flat angles P-C4'-P energy: -38.335 tors. eta vs tors. theta energy: -71.439 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -783.467420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.467420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.073331 (E_RNA) where: Base-Base interactions energy: -557.852 where: short stacking energy: -235.822 Base-Backbone interact. energy: -1.634 local terms energy: -224.587080 where: bonds (distance) C4'-P energy: -32.762 bonds (distance) P-C4' energy: -44.724 flat angles C4'-P-C4' energy: -55.080 flat angles P-C4'-P energy: -34.057 tors. eta vs tors. theta energy: -57.965 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -777.887844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.887844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.723159 (E_RNA) where: Base-Base interactions energy: -551.846 where: short stacking energy: -240.332 Base-Backbone interact. energy: -1.650 local terms energy: -225.226758 where: bonds (distance) C4'-P energy: -40.378 bonds (distance) P-C4' energy: -45.154 flat angles C4'-P-C4' energy: -45.238 flat angles P-C4'-P energy: -38.602 tors. eta vs tors. theta energy: -55.855 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -762.777334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.777334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.066103 (E_RNA) where: Base-Base interactions energy: -565.702 where: short stacking energy: -240.310 Base-Backbone interact. energy: -1.482 local terms energy: -195.881930 where: bonds (distance) C4'-P energy: -37.568 bonds (distance) P-C4' energy: -28.405 flat angles C4'-P-C4' energy: -47.108 flat angles P-C4'-P energy: -31.106 tors. eta vs tors. theta energy: -51.695 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -726.985826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.985826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.302043 (E_RNA) where: Base-Base interactions energy: -507.902 where: short stacking energy: -210.682 Base-Backbone interact. energy: -0.109 local terms energy: -219.290081 where: bonds (distance) C4'-P energy: -48.672 bonds (distance) P-C4' energy: -42.897 flat angles C4'-P-C4' energy: -42.348 flat angles P-C4'-P energy: -25.206 tors. eta vs tors. theta energy: -60.168 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -727.305340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.305340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.508513 (E_RNA) where: Base-Base interactions energy: -536.796 where: short stacking energy: -210.225 Base-Backbone interact. energy: -0.955 local terms energy: -189.757170 where: bonds (distance) C4'-P energy: -31.162 bonds (distance) P-C4' energy: -33.210 flat angles C4'-P-C4' energy: -42.078 flat angles P-C4'-P energy: -29.896 tors. eta vs tors. theta energy: -53.411 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -682.398097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.398097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.671605 (E_RNA) where: Base-Base interactions energy: -501.942 where: short stacking energy: -201.009 Base-Backbone interact. energy: -1.487 local terms energy: -179.242610 where: bonds (distance) C4'-P energy: -34.509 bonds (distance) P-C4' energy: -36.908 flat angles C4'-P-C4' energy: -37.612 flat angles P-C4'-P energy: -24.839 tors. eta vs tors. theta energy: -45.375 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -879.448218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.448218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.849468 (E_RNA) where: Base-Base interactions energy: -617.729 where: short stacking energy: -261.751 Base-Backbone interact. energy: 0.332 local terms energy: -263.452527 where: bonds (distance) C4'-P energy: -47.513 bonds (distance) P-C4' energy: -46.831 flat angles C4'-P-C4' energy: -55.795 flat angles P-C4'-P energy: -41.560 tors. eta vs tors. theta energy: -71.754 Dist. restrs. and SS energy: 1.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -853.788543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.788543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.198975 (E_RNA) where: Base-Base interactions energy: -604.904 where: short stacking energy: -242.771 Base-Backbone interact. energy: -1.875 local terms energy: -248.419894 where: bonds (distance) C4'-P energy: -52.316 bonds (distance) P-C4' energy: -49.147 flat angles C4'-P-C4' energy: -52.537 flat angles P-C4'-P energy: -37.600 tors. eta vs tors. theta energy: -56.820 Dist. restrs. and SS energy: 1.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -861.276996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.276996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.035877 (E_RNA) where: Base-Base interactions energy: -612.381 where: short stacking energy: -256.435 Base-Backbone interact. energy: -1.051 local terms energy: -249.604141 where: bonds (distance) C4'-P energy: -43.379 bonds (distance) P-C4' energy: -49.903 flat angles C4'-P-C4' energy: -52.389 flat angles P-C4'-P energy: -37.073 tors. eta vs tors. theta energy: -66.861 Dist. restrs. and SS energy: 1.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -835.151443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.151443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.488360 (E_RNA) where: Base-Base interactions energy: -587.135 where: short stacking energy: -255.187 Base-Backbone interact. energy: -1.366 local terms energy: -246.987170 where: bonds (distance) C4'-P energy: -47.213 bonds (distance) P-C4' energy: -48.038 flat angles C4'-P-C4' energy: -52.376 flat angles P-C4'-P energy: -33.870 tors. eta vs tors. theta energy: -65.491 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -775.019090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.019090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.021534 (E_RNA) where: Base-Base interactions energy: -549.794 where: short stacking energy: -229.082 Base-Backbone interact. energy: -2.836 local terms energy: -223.391414 where: bonds (distance) C4'-P energy: -44.889 bonds (distance) P-C4' energy: -49.413 flat angles C4'-P-C4' energy: -46.082 flat angles P-C4'-P energy: -25.583 tors. eta vs tors. theta energy: -57.425 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -767.669332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.669332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.918130 (E_RNA) where: Base-Base interactions energy: -552.886 where: short stacking energy: -222.099 Base-Backbone interact. energy: -1.113 local terms energy: -213.920000 where: bonds (distance) C4'-P energy: -41.131 bonds (distance) P-C4' energy: -45.201 flat angles C4'-P-C4' energy: -48.782 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -56.348 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -738.333209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.333209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.886884 (E_RNA) where: Base-Base interactions energy: -527.068 where: short stacking energy: -212.002 Base-Backbone interact. energy: 2.423 local terms energy: -215.241896 where: bonds (distance) C4'-P energy: -45.072 bonds (distance) P-C4' energy: -38.463 flat angles C4'-P-C4' energy: -47.459 flat angles P-C4'-P energy: -30.768 tors. eta vs tors. theta energy: -53.481 Dist. restrs. and SS energy: 1.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -729.361824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.361824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.229505 (E_RNA) where: Base-Base interactions energy: -517.094 where: short stacking energy: -210.813 Base-Backbone interact. energy: -1.364 local terms energy: -212.772088 where: bonds (distance) C4'-P energy: -42.726 bonds (distance) P-C4' energy: -43.676 flat angles C4'-P-C4' energy: -48.696 flat angles P-C4'-P energy: -27.441 tors. eta vs tors. theta energy: -50.233 Dist. restrs. and SS energy: 1.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -714.615547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.615547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.741825 (E_RNA) where: Base-Base interactions energy: -493.328 where: short stacking energy: -197.904 Base-Backbone interact. energy: 2.658 local terms energy: -225.071352 where: bonds (distance) C4'-P energy: -43.120 bonds (distance) P-C4' energy: -50.160 flat angles C4'-P-C4' energy: -46.799 flat angles P-C4'-P energy: -31.565 tors. eta vs tors. theta energy: -53.427 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -681.705454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.705454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.885540 (E_RNA) where: Base-Base interactions energy: -479.530 where: short stacking energy: -187.272 Base-Backbone interact. energy: -1.824 local terms energy: -201.531000 where: bonds (distance) C4'-P energy: -37.952 bonds (distance) P-C4' energy: -45.228 flat angles C4'-P-C4' energy: -44.818 flat angles P-C4'-P energy: -38.929 tors. eta vs tors. theta energy: -34.604 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -876.388663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.388663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.110697 (E_RNA) where: Base-Base interactions energy: -615.807 where: short stacking energy: -268.264 Base-Backbone interact. energy: 1.258 local terms energy: -262.561877 where: bonds (distance) C4'-P energy: -46.431 bonds (distance) P-C4' energy: -44.995 flat angles C4'-P-C4' energy: -54.366 flat angles P-C4'-P energy: -46.238 tors. eta vs tors. theta energy: -70.532 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -882.462753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.462753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.341271 (E_RNA) where: Base-Base interactions energy: -614.557 where: short stacking energy: -251.972 Base-Backbone interact. energy: 0.504 local terms energy: -269.288513 where: bonds (distance) C4'-P energy: -53.572 bonds (distance) P-C4' energy: -53.421 flat angles C4'-P-C4' energy: -58.231 flat angles P-C4'-P energy: -37.164 tors. eta vs tors. theta energy: -66.901 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -816.662221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.662221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.983870 (E_RNA) where: Base-Base interactions energy: -585.289 where: short stacking energy: -242.391 Base-Backbone interact. energy: -0.756 local terms energy: -230.938899 where: bonds (distance) C4'-P energy: -44.470 bonds (distance) P-C4' energy: -49.048 flat angles C4'-P-C4' energy: -47.213 flat angles P-C4'-P energy: -28.830 tors. eta vs tors. theta energy: -61.378 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -788.655165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.655165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.797426 (E_RNA) where: Base-Base interactions energy: -560.961 where: short stacking energy: -237.291 Base-Backbone interact. energy: -0.917 local terms energy: -227.919257 where: bonds (distance) C4'-P energy: -41.826 bonds (distance) P-C4' energy: -45.277 flat angles C4'-P-C4' energy: -50.660 flat angles P-C4'-P energy: -33.986 tors. eta vs tors. theta energy: -56.170 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -812.617817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.617817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.014055 (E_RNA) where: Base-Base interactions energy: -580.307 where: short stacking energy: -239.921 Base-Backbone interact. energy: -0.441 local terms energy: -232.265469 where: bonds (distance) C4'-P energy: -40.497 bonds (distance) P-C4' energy: -43.118 flat angles C4'-P-C4' energy: -49.802 flat angles P-C4'-P energy: -32.528 tors. eta vs tors. theta energy: -66.321 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -769.753042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.753042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.083670 (E_RNA) where: Base-Base interactions energy: -557.537 where: short stacking energy: -223.914 Base-Backbone interact. energy: -0.154 local terms energy: -212.392630 where: bonds (distance) C4'-P energy: -35.807 bonds (distance) P-C4' energy: -41.393 flat angles C4'-P-C4' energy: -39.574 flat angles P-C4'-P energy: -29.330 tors. eta vs tors. theta energy: -66.288 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -750.288152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.288152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.557284 (E_RNA) where: Base-Base interactions energy: -531.385 where: short stacking energy: -210.845 Base-Backbone interact. energy: 3.119 local terms energy: -222.290548 where: bonds (distance) C4'-P energy: -40.860 bonds (distance) P-C4' energy: -45.295 flat angles C4'-P-C4' energy: -45.352 flat angles P-C4'-P energy: -33.566 tors. eta vs tors. theta energy: -57.219 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -738.915058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.915058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.534820 (E_RNA) where: Base-Base interactions energy: -548.409 where: short stacking energy: -216.076 Base-Backbone interact. energy: -2.186 local terms energy: -188.939755 where: bonds (distance) C4'-P energy: -32.993 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -47.742 flat angles P-C4'-P energy: -35.378 tors. eta vs tors. theta energy: -48.069 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -687.715008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.715008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.141642 (E_RNA) where: Base-Base interactions energy: -492.370 where: short stacking energy: -212.444 Base-Backbone interact. energy: -2.148 local terms energy: -195.623632 where: bonds (distance) C4'-P energy: -45.439 bonds (distance) P-C4' energy: -37.084 flat angles C4'-P-C4' energy: -44.775 flat angles P-C4'-P energy: -26.350 tors. eta vs tors. theta energy: -41.977 Dist. restrs. and SS energy: 2.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -697.921013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.921013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.988814 (E_RNA) where: Base-Base interactions energy: -482.866 where: short stacking energy: -206.716 Base-Backbone interact. energy: -0.580 local terms energy: -215.542867 where: bonds (distance) C4'-P energy: -40.884 bonds (distance) P-C4' energy: -38.680 flat angles C4'-P-C4' energy: -51.590 flat angles P-C4'-P energy: -33.548 tors. eta vs tors. theta energy: -50.841 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -903.791136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.791136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.574895 (E_RNA) where: Base-Base interactions energy: -637.391 where: short stacking energy: -260.566 Base-Backbone interact. energy: -2.035 local terms energy: -265.148863 where: bonds (distance) C4'-P energy: -45.021 bonds (distance) P-C4' energy: -53.797 flat angles C4'-P-C4' energy: -59.331 flat angles P-C4'-P energy: -36.228 tors. eta vs tors. theta energy: -70.773 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -880.987250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.987250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.672595 (E_RNA) where: Base-Base interactions energy: -631.160 where: short stacking energy: -264.812 Base-Backbone interact. energy: -1.015 local terms energy: -250.497230 where: bonds (distance) C4'-P energy: -42.461 bonds (distance) P-C4' energy: -45.326 flat angles C4'-P-C4' energy: -51.877 flat angles P-C4'-P energy: -36.781 tors. eta vs tors. theta energy: -74.054 Dist. restrs. and SS energy: 1.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -852.410290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.410290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.772749 (E_RNA) where: Base-Base interactions energy: -616.985 where: short stacking energy: -256.894 Base-Backbone interact. energy: -0.834 local terms energy: -234.953789 where: bonds (distance) C4'-P energy: -44.792 bonds (distance) P-C4' energy: -44.135 flat angles C4'-P-C4' energy: -49.170 flat angles P-C4'-P energy: -32.114 tors. eta vs tors. theta energy: -64.743 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -819.598558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.598558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.738736 (E_RNA) where: Base-Base interactions energy: -575.374 where: short stacking energy: -236.858 Base-Backbone interact. energy: -0.517 local terms energy: -244.847941 where: bonds (distance) C4'-P energy: -44.924 bonds (distance) P-C4' energy: -44.553 flat angles C4'-P-C4' energy: -53.632 flat angles P-C4'-P energy: -39.014 tors. eta vs tors. theta energy: -62.724 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -801.693210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.693210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.218914 (E_RNA) where: Base-Base interactions energy: -570.064 where: short stacking energy: -241.852 Base-Backbone interact. energy: -0.906 local terms energy: -231.248932 where: bonds (distance) C4'-P energy: -40.764 bonds (distance) P-C4' energy: -50.381 flat angles C4'-P-C4' energy: -48.146 flat angles P-C4'-P energy: -35.973 tors. eta vs tors. theta energy: -55.984 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -776.223681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.223681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.488639 (E_RNA) where: Base-Base interactions energy: -559.055 where: short stacking energy: -216.367 Base-Backbone interact. energy: -2.645 local terms energy: -214.788475 where: bonds (distance) C4'-P energy: -36.585 bonds (distance) P-C4' energy: -48.708 flat angles C4'-P-C4' energy: -44.543 flat angles P-C4'-P energy: -31.335 tors. eta vs tors. theta energy: -53.617 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -762.064132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.064132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.393422 (E_RNA) where: Base-Base interactions energy: -527.732 where: short stacking energy: -233.698 Base-Backbone interact. energy: -0.565 local terms energy: -234.096578 where: bonds (distance) C4'-P energy: -39.452 bonds (distance) P-C4' energy: -47.864 flat angles C4'-P-C4' energy: -45.828 flat angles P-C4'-P energy: -38.788 tors. eta vs tors. theta energy: -62.165 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -750.889906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.889906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.890106 (E_RNA) where: Base-Base interactions energy: -528.041 where: short stacking energy: -209.977 Base-Backbone interact. energy: -2.152 local terms energy: -221.697060 where: bonds (distance) C4'-P energy: -46.823 bonds (distance) P-C4' energy: -45.257 flat angles C4'-P-C4' energy: -42.025 flat angles P-C4'-P energy: -27.222 tors. eta vs tors. theta energy: -60.370 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -702.158996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.158996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.535809 (E_RNA) where: Base-Base interactions energy: -511.603 where: short stacking energy: -203.151 Base-Backbone interact. energy: -0.746 local terms energy: -190.186858 where: bonds (distance) C4'-P energy: -36.662 bonds (distance) P-C4' energy: -36.161 flat angles C4'-P-C4' energy: -41.054 flat angles P-C4'-P energy: -35.272 tors. eta vs tors. theta energy: -41.037 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -650.828184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.828184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.932593 (E_RNA) where: Base-Base interactions energy: -448.853 where: short stacking energy: -170.540 Base-Backbone interact. energy: 0.417 local terms energy: -206.496106 where: bonds (distance) C4'-P energy: -38.781 bonds (distance) P-C4' energy: -40.610 flat angles C4'-P-C4' energy: -49.539 flat angles P-C4'-P energy: -39.491 tors. eta vs tors. theta energy: -38.076 Dist. restrs. and SS energy: 4.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -928.789610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.789610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.959822 (E_RNA) where: Base-Base interactions energy: -657.223 where: short stacking energy: -254.232 Base-Backbone interact. energy: -2.053 local terms energy: -270.683918 where: bonds (distance) C4'-P energy: -48.757 bonds (distance) P-C4' energy: -55.922 flat angles C4'-P-C4' energy: -50.421 flat angles P-C4'-P energy: -44.857 tors. eta vs tors. theta energy: -70.727 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -870.677537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.677537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.126600 (E_RNA) where: Base-Base interactions energy: -623.166 where: short stacking energy: -259.046 Base-Backbone interact. energy: -0.902 local terms energy: -248.058130 where: bonds (distance) C4'-P energy: -47.431 bonds (distance) P-C4' energy: -42.227 flat angles C4'-P-C4' energy: -57.106 flat angles P-C4'-P energy: -28.572 tors. eta vs tors. theta energy: -72.722 Dist. restrs. and SS energy: 1.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -837.902148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.902148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.621526 (E_RNA) where: Base-Base interactions energy: -609.060 where: short stacking energy: -257.547 Base-Backbone interact. energy: -0.281 local terms energy: -229.280593 where: bonds (distance) C4'-P energy: -30.569 bonds (distance) P-C4' energy: -49.628 flat angles C4'-P-C4' energy: -50.708 flat angles P-C4'-P energy: -34.755 tors. eta vs tors. theta energy: -63.621 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -835.845671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.845671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.000591 (E_RNA) where: Base-Base interactions energy: -585.906 where: short stacking energy: -244.868 Base-Backbone interact. energy: -0.570 local terms energy: -249.524538 where: bonds (distance) C4'-P energy: -45.750 bonds (distance) P-C4' energy: -42.998 flat angles C4'-P-C4' energy: -55.399 flat angles P-C4'-P energy: -38.046 tors. eta vs tors. theta energy: -67.331 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -803.313314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.313314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.176743 (E_RNA) where: Base-Base interactions energy: -566.011 where: short stacking energy: -225.984 Base-Backbone interact. energy: -0.250 local terms energy: -237.915585 where: bonds (distance) C4'-P energy: -46.418 bonds (distance) P-C4' energy: -47.184 flat angles C4'-P-C4' energy: -49.003 flat angles P-C4'-P energy: -36.067 tors. eta vs tors. theta energy: -59.245 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -774.607781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.607781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.023292 (E_RNA) where: Base-Base interactions energy: -550.546 where: short stacking energy: -222.477 Base-Backbone interact. energy: -1.190 local terms energy: -223.287294 where: bonds (distance) C4'-P energy: -45.439 bonds (distance) P-C4' energy: -39.927 flat angles C4'-P-C4' energy: -47.237 flat angles P-C4'-P energy: -35.118 tors. eta vs tors. theta energy: -55.567 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -744.126275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.126275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.943977 (E_RNA) where: Base-Base interactions energy: -536.701 where: short stacking energy: -224.061 Base-Backbone interact. energy: 5.301 local terms energy: -213.543701 where: bonds (distance) C4'-P energy: -40.331 bonds (distance) P-C4' energy: -45.972 flat angles C4'-P-C4' energy: -42.876 flat angles P-C4'-P energy: -28.636 tors. eta vs tors. theta energy: -55.729 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -781.902210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.902210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.520096 (E_RNA) where: Base-Base interactions energy: -557.881 where: short stacking energy: -214.536 Base-Backbone interact. energy: -2.410 local terms energy: -222.228987 where: bonds (distance) C4'-P energy: -39.556 bonds (distance) P-C4' energy: -49.159 flat angles C4'-P-C4' energy: -45.827 flat angles P-C4'-P energy: -30.676 tors. eta vs tors. theta energy: -57.011 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -700.515349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.515349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.696215 (E_RNA) where: Base-Base interactions energy: -503.932 where: short stacking energy: -208.977 Base-Backbone interact. energy: -0.416 local terms energy: -196.347744 where: bonds (distance) C4'-P energy: -42.357 bonds (distance) P-C4' energy: -29.849 flat angles C4'-P-C4' energy: -46.664 flat angles P-C4'-P energy: -32.641 tors. eta vs tors. theta energy: -44.836 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -663.875318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.875318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.066150 (E_RNA) where: Base-Base interactions energy: -469.467 where: short stacking energy: -183.560 Base-Backbone interact. energy: -0.406 local terms energy: -195.193059 where: bonds (distance) C4'-P energy: -39.157 bonds (distance) P-C4' energy: -48.934 flat angles C4'-P-C4' energy: -42.230 flat angles P-C4'-P energy: -26.312 tors. eta vs tors. theta energy: -38.560 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -929.305088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.305088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.434081 (E_RNA) where: Base-Base interactions energy: -662.336 where: short stacking energy: -269.727 Base-Backbone interact. energy: -2.117 local terms energy: -265.981248 where: bonds (distance) C4'-P energy: -59.507 bonds (distance) P-C4' energy: -53.201 flat angles C4'-P-C4' energy: -54.664 flat angles P-C4'-P energy: -30.876 tors. eta vs tors. theta energy: -67.732 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -860.534930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.534930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.794250 (E_RNA) where: Base-Base interactions energy: -611.369 where: short stacking energy: -256.552 Base-Backbone interact. energy: -2.123 local terms energy: -248.301962 where: bonds (distance) C4'-P energy: -47.988 bonds (distance) P-C4' energy: -49.937 flat angles C4'-P-C4' energy: -48.319 flat angles P-C4'-P energy: -37.321 tors. eta vs tors. theta energy: -64.736 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -840.900264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.900264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.426805 (E_RNA) where: Base-Base interactions energy: -593.323 where: short stacking energy: -244.920 Base-Backbone interact. energy: -1.196 local terms energy: -247.908417 where: bonds (distance) C4'-P energy: -44.760 bonds (distance) P-C4' energy: -51.848 flat angles C4'-P-C4' energy: -53.343 flat angles P-C4'-P energy: -35.423 tors. eta vs tors. theta energy: -62.534 Dist. restrs. and SS energy: 1.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -818.762199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.762199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.372474 (E_RNA) where: Base-Base interactions energy: -575.882 where: short stacking energy: -241.233 Base-Backbone interact. energy: -0.959 local terms energy: -242.530995 where: bonds (distance) C4'-P energy: -42.833 bonds (distance) P-C4' energy: -52.885 flat angles C4'-P-C4' energy: -55.235 flat angles P-C4'-P energy: -29.013 tors. eta vs tors. theta energy: -62.565 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -794.973202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.973202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.158681 (E_RNA) where: Base-Base interactions energy: -569.657 where: short stacking energy: -233.474 Base-Backbone interact. energy: 0.149 local terms energy: -225.650083 where: bonds (distance) C4'-P energy: -40.264 bonds (distance) P-C4' energy: -46.114 flat angles C4'-P-C4' energy: -48.040 flat angles P-C4'-P energy: -35.106 tors. eta vs tors. theta energy: -56.126 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -758.956523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.956523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.285787 (E_RNA) where: Base-Base interactions energy: -532.672 where: short stacking energy: -213.858 Base-Backbone interact. energy: -0.903 local terms energy: -225.710399 where: bonds (distance) C4'-P energy: -41.837 bonds (distance) P-C4' energy: -46.233 flat angles C4'-P-C4' energy: -51.321 flat angles P-C4'-P energy: -30.919 tors. eta vs tors. theta energy: -55.400 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -763.400423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.400423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.752768 (E_RNA) where: Base-Base interactions energy: -545.436 where: short stacking energy: -216.486 Base-Backbone interact. energy: -1.909 local terms energy: -216.406955 where: bonds (distance) C4'-P energy: -30.860 bonds (distance) P-C4' energy: -38.217 flat angles C4'-P-C4' energy: -54.177 flat angles P-C4'-P energy: -37.106 tors. eta vs tors. theta energy: -56.047 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -727.458866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.458866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.582950 (E_RNA) where: Base-Base interactions energy: -524.441 where: short stacking energy: -207.831 Base-Backbone interact. energy: -0.734 local terms energy: -204.407354 where: bonds (distance) C4'-P energy: -40.932 bonds (distance) P-C4' energy: -42.023 flat angles C4'-P-C4' energy: -49.271 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -48.534 Dist. restrs. and SS energy: 2.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -681.365970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.365970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.839088 (E_RNA) where: Base-Base interactions energy: -486.852 where: short stacking energy: -201.244 Base-Backbone interact. energy: -0.984 local terms energy: -195.002319 where: bonds (distance) C4'-P energy: -38.311 bonds (distance) P-C4' energy: -47.517 flat angles C4'-P-C4' energy: -41.506 flat angles P-C4'-P energy: -25.589 tors. eta vs tors. theta energy: -42.079 Dist. restrs. and SS energy: 1.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -663.034483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.034483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.343089 (E_RNA) where: Base-Base interactions energy: -485.465 where: short stacking energy: -187.728 Base-Backbone interact. energy: -0.700 local terms energy: -177.178047 where: bonds (distance) C4'-P energy: -28.517 bonds (distance) P-C4' energy: -37.267 flat angles C4'-P-C4' energy: -41.130 flat angles P-C4'-P energy: -25.116 tors. eta vs tors. theta energy: -45.148 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -924.263869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.263869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.330160 (E_RNA) where: Base-Base interactions energy: -669.788 where: short stacking energy: -265.071 Base-Backbone interact. energy: 0.051 local terms energy: -255.593013 where: bonds (distance) C4'-P energy: -48.000 bonds (distance) P-C4' energy: -49.600 flat angles C4'-P-C4' energy: -58.822 flat angles P-C4'-P energy: -31.930 tors. eta vs tors. theta energy: -67.242 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -857.057824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.057824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.847387 (E_RNA) where: Base-Base interactions energy: -606.566 where: short stacking energy: -254.219 Base-Backbone interact. energy: -0.271 local terms energy: -251.010890 where: bonds (distance) C4'-P energy: -42.381 bonds (distance) P-C4' energy: -50.189 flat angles C4'-P-C4' energy: -53.108 flat angles P-C4'-P energy: -40.174 tors. eta vs tors. theta energy: -65.158 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -836.837500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.837500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.223842 (E_RNA) where: Base-Base interactions energy: -595.140 where: short stacking energy: -250.973 Base-Backbone interact. energy: 4.043 local terms energy: -246.127709 where: bonds (distance) C4'-P energy: -42.548 bonds (distance) P-C4' energy: -45.836 flat angles C4'-P-C4' energy: -58.727 flat angles P-C4'-P energy: -35.887 tors. eta vs tors. theta energy: -63.130 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -825.915399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.915399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.051605 (E_RNA) where: Base-Base interactions energy: -584.042 where: short stacking energy: -247.771 Base-Backbone interact. energy: -0.478 local terms energy: -241.530856 where: bonds (distance) C4'-P energy: -41.114 bonds (distance) P-C4' energy: -51.516 flat angles C4'-P-C4' energy: -54.078 flat angles P-C4'-P energy: -33.746 tors. eta vs tors. theta energy: -61.077 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -827.952324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.952324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.408864 (E_RNA) where: Base-Base interactions energy: -595.707 where: short stacking energy: -245.488 Base-Backbone interact. energy: 1.254 local terms energy: -233.955594 where: bonds (distance) C4'-P energy: -40.851 bonds (distance) P-C4' energy: -44.830 flat angles C4'-P-C4' energy: -54.210 flat angles P-C4'-P energy: -29.743 tors. eta vs tors. theta energy: -64.322 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -801.198372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.198372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.924498 (E_RNA) where: Base-Base interactions energy: -580.803 where: short stacking energy: -238.301 Base-Backbone interact. energy: -1.703 local terms energy: -220.418486 where: bonds (distance) C4'-P energy: -35.801 bonds (distance) P-C4' energy: -38.670 flat angles C4'-P-C4' energy: -47.355 flat angles P-C4'-P energy: -32.133 tors. eta vs tors. theta energy: -66.460 Dist. restrs. and SS energy: 1.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -727.966679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.966679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.831499 (E_RNA) where: Base-Base interactions energy: -513.216 where: short stacking energy: -204.932 Base-Backbone interact. energy: -0.875 local terms energy: -214.739718 where: bonds (distance) C4'-P energy: -41.866 bonds (distance) P-C4' energy: -39.142 flat angles C4'-P-C4' energy: -46.780 flat angles P-C4'-P energy: -35.463 tors. eta vs tors. theta energy: -51.488 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -731.191651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.191651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.350850 (E_RNA) where: Base-Base interactions energy: -533.983 where: short stacking energy: -211.804 Base-Backbone interact. energy: -0.132 local terms energy: -198.236290 where: bonds (distance) C4'-P energy: -42.178 bonds (distance) P-C4' energy: -43.872 flat angles C4'-P-C4' energy: -35.316 flat angles P-C4'-P energy: -27.991 tors. eta vs tors. theta energy: -48.879 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -710.606038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.606038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.066823 (E_RNA) where: Base-Base interactions energy: -512.514 where: short stacking energy: -210.175 Base-Backbone interact. energy: 2.224 local terms energy: -200.776844 where: bonds (distance) C4'-P energy: -30.872 bonds (distance) P-C4' energy: -42.482 flat angles C4'-P-C4' energy: -53.358 flat angles P-C4'-P energy: -25.901 tors. eta vs tors. theta energy: -48.164 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -663.574197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.574197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.475040 (E_RNA) where: Base-Base interactions energy: -473.912 where: short stacking energy: -177.368 Base-Backbone interact. energy: -0.904 local terms energy: -190.659449 where: bonds (distance) C4'-P energy: -42.363 bonds (distance) P-C4' energy: -45.234 flat angles C4'-P-C4' energy: -40.390 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -39.654 Dist. restrs. and SS energy: 1.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -913.757977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.757977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.199260 (E_RNA) where: Base-Base interactions energy: -655.889 where: short stacking energy: -269.143 Base-Backbone interact. energy: -1.312 local terms energy: -257.998428 where: bonds (distance) C4'-P energy: -44.552 bonds (distance) P-C4' energy: -53.524 flat angles C4'-P-C4' energy: -50.518 flat angles P-C4'-P energy: -40.475 tors. eta vs tors. theta energy: -68.929 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -859.701681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.701681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.769961 (E_RNA) where: Base-Base interactions energy: -615.156 where: short stacking energy: -262.226 Base-Backbone interact. energy: -1.237 local terms energy: -244.376900 where: bonds (distance) C4'-P energy: -44.413 bonds (distance) P-C4' energy: -46.701 flat angles C4'-P-C4' energy: -54.130 flat angles P-C4'-P energy: -40.163 tors. eta vs tors. theta energy: -58.971 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -859.058564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.058564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.639483 (E_RNA) where: Base-Base interactions energy: -613.551 where: short stacking energy: -245.741 Base-Backbone interact. energy: -1.057 local terms energy: -245.031155 where: bonds (distance) C4'-P energy: -45.457 bonds (distance) P-C4' energy: -45.825 flat angles C4'-P-C4' energy: -52.014 flat angles P-C4'-P energy: -36.840 tors. eta vs tors. theta energy: -64.895 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -811.279011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.279011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.632922 (E_RNA) where: Base-Base interactions energy: -568.902 where: short stacking energy: -247.379 Base-Backbone interact. energy: 4.301 local terms energy: -247.032587 where: bonds (distance) C4'-P energy: -40.855 bonds (distance) P-C4' energy: -45.012 flat angles C4'-P-C4' energy: -54.895 flat angles P-C4'-P energy: -42.146 tors. eta vs tors. theta energy: -64.124 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -818.555104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.555104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.724705 (E_RNA) where: Base-Base interactions energy: -591.200 where: short stacking energy: -237.920 Base-Backbone interact. energy: -1.894 local terms energy: -225.630363 where: bonds (distance) C4'-P energy: -43.305 bonds (distance) P-C4' energy: -35.600 flat angles C4'-P-C4' energy: -50.773 flat angles P-C4'-P energy: -29.161 tors. eta vs tors. theta energy: -66.791 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -779.200811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.200811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.604659 (E_RNA) where: Base-Base interactions energy: -552.149 where: short stacking energy: -233.738 Base-Backbone interact. energy: -0.800 local terms energy: -226.655420 where: bonds (distance) C4'-P energy: -43.490 bonds (distance) P-C4' energy: -42.996 flat angles C4'-P-C4' energy: -50.423 flat angles P-C4'-P energy: -30.743 tors. eta vs tors. theta energy: -59.003 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -734.012258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.012258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.474817 (E_RNA) where: Base-Base interactions energy: -539.610 where: short stacking energy: -226.324 Base-Backbone interact. energy: 0.417 local terms energy: -195.282188 where: bonds (distance) C4'-P energy: -27.376 bonds (distance) P-C4' energy: -38.161 flat angles C4'-P-C4' energy: -42.711 flat angles P-C4'-P energy: -30.641 tors. eta vs tors. theta energy: -56.392 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -716.727755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.727755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.659355 (E_RNA) where: Base-Base interactions energy: -506.389 where: short stacking energy: -192.330 Base-Backbone interact. energy: -1.141 local terms energy: -211.129634 where: bonds (distance) C4'-P energy: -41.635 bonds (distance) P-C4' energy: -40.256 flat angles C4'-P-C4' energy: -47.215 flat angles P-C4'-P energy: -28.641 tors. eta vs tors. theta energy: -53.382 Dist. restrs. and SS energy: 1.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -703.386004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.386004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.902562 (E_RNA) where: Base-Base interactions energy: -516.192 where: short stacking energy: -198.368 Base-Backbone interact. energy: -0.152 local terms energy: -187.559127 where: bonds (distance) C4'-P energy: -40.745 bonds (distance) P-C4' energy: -32.647 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -29.253 tors. eta vs tors. theta energy: -52.111 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -660.453079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.453079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.598747 (E_RNA) where: Base-Base interactions energy: -469.998 where: short stacking energy: -195.686 Base-Backbone interact. energy: -1.656 local terms energy: -189.944964 where: bonds (distance) C4'-P energy: -47.385 bonds (distance) P-C4' energy: -31.502 flat angles C4'-P-C4' energy: -40.924 flat angles P-C4'-P energy: -31.173 tors. eta vs tors. theta energy: -38.960 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -912.944317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.944317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.137225 (E_RNA) where: Base-Base interactions energy: -652.025 where: short stacking energy: -256.161 Base-Backbone interact. energy: -0.203 local terms energy: -260.909663 where: bonds (distance) C4'-P energy: -50.900 bonds (distance) P-C4' energy: -51.596 flat angles C4'-P-C4' energy: -57.265 flat angles P-C4'-P energy: -34.632 tors. eta vs tors. theta energy: -66.517 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -882.607974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.607974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.990431 (E_RNA) where: Base-Base interactions energy: -611.284 where: short stacking energy: -234.989 Base-Backbone interact. energy: -1.163 local terms energy: -270.543911 where: bonds (distance) C4'-P energy: -55.066 bonds (distance) P-C4' energy: -52.516 flat angles C4'-P-C4' energy: -56.863 flat angles P-C4'-P energy: -37.587 tors. eta vs tors. theta energy: -68.511 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -821.711242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.711242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.583815 (E_RNA) where: Base-Base interactions energy: -572.092 where: short stacking energy: -234.264 Base-Backbone interact. energy: 1.403 local terms energy: -251.895334 where: bonds (distance) C4'-P energy: -42.766 bonds (distance) P-C4' energy: -51.763 flat angles C4'-P-C4' energy: -49.907 flat angles P-C4'-P energy: -43.795 tors. eta vs tors. theta energy: -63.666 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -836.526649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.526649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.062600 (E_RNA) where: Base-Base interactions energy: -596.640 where: short stacking energy: -250.685 Base-Backbone interact. energy: -1.798 local terms energy: -239.624521 where: bonds (distance) C4'-P energy: -43.461 bonds (distance) P-C4' energy: -50.758 flat angles C4'-P-C4' energy: -49.642 flat angles P-C4'-P energy: -31.268 tors. eta vs tors. theta energy: -64.495 Dist. restrs. and SS energy: 1.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -806.825952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.825952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.320251 (E_RNA) where: Base-Base interactions energy: -582.894 where: short stacking energy: -245.601 Base-Backbone interact. energy: 0.217 local terms energy: -224.642707 where: bonds (distance) C4'-P energy: -42.004 bonds (distance) P-C4' energy: -37.682 flat angles C4'-P-C4' energy: -50.886 flat angles P-C4'-P energy: -32.864 tors. eta vs tors. theta energy: -61.206 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -785.476800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.476800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.612501 (E_RNA) where: Base-Base interactions energy: -564.937 where: short stacking energy: -218.086 Base-Backbone interact. energy: -0.341 local terms energy: -221.334354 where: bonds (distance) C4'-P energy: -44.623 bonds (distance) P-C4' energy: -43.544 flat angles C4'-P-C4' energy: -47.673 flat angles P-C4'-P energy: -28.435 tors. eta vs tors. theta energy: -57.059 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -791.049508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.049508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.770130 (E_RNA) where: Base-Base interactions energy: -560.201 where: short stacking energy: -217.976 Base-Backbone interact. energy: -1.179 local terms energy: -231.389815 where: bonds (distance) C4'-P energy: -36.286 bonds (distance) P-C4' energy: -48.500 flat angles C4'-P-C4' energy: -52.859 flat angles P-C4'-P energy: -30.095 tors. eta vs tors. theta energy: -63.651 Dist. restrs. and SS energy: 1.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -702.713717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.713717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.637813 (E_RNA) where: Base-Base interactions energy: -509.831 where: short stacking energy: -197.576 Base-Backbone interact. energy: -1.382 local terms energy: -192.425291 where: bonds (distance) C4'-P energy: -36.049 bonds (distance) P-C4' energy: -31.472 flat angles C4'-P-C4' energy: -51.936 flat angles P-C4'-P energy: -28.187 tors. eta vs tors. theta energy: -44.781 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -701.064787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.064787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.948770 (E_RNA) where: Base-Base interactions energy: -499.709 where: short stacking energy: -199.902 Base-Backbone interact. energy: 0.556 local terms energy: -202.795759 where: bonds (distance) C4'-P energy: -35.230 bonds (distance) P-C4' energy: -39.003 flat angles C4'-P-C4' energy: -50.156 flat angles P-C4'-P energy: -35.839 tors. eta vs tors. theta energy: -42.566 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -682.115880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.115880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.957659 (E_RNA) where: Base-Base interactions energy: -501.026 where: short stacking energy: -195.084 Base-Backbone interact. energy: -1.614 local terms energy: -180.317853 where: bonds (distance) C4'-P energy: -36.037 bonds (distance) P-C4' energy: -37.132 flat angles C4'-P-C4' energy: -44.065 flat angles P-C4'-P energy: -17.492 tors. eta vs tors. theta energy: -45.591 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -890.280306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.280306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.228018 (E_RNA) where: Base-Base interactions energy: -637.398 where: short stacking energy: -258.927 Base-Backbone interact. energy: -0.948 local terms energy: -252.881872 where: bonds (distance) C4'-P energy: -37.543 bonds (distance) P-C4' energy: -46.087 flat angles C4'-P-C4' energy: -51.382 flat angles P-C4'-P energy: -40.027 tors. eta vs tors. theta energy: -77.844 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -893.672687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.672687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.465730 (E_RNA) where: Base-Base interactions energy: -646.303 where: short stacking energy: -262.610 Base-Backbone interact. energy: -0.617 local terms energy: -248.546011 where: bonds (distance) C4'-P energy: -38.081 bonds (distance) P-C4' energy: -42.046 flat angles C4'-P-C4' energy: -55.766 flat angles P-C4'-P energy: -38.897 tors. eta vs tors. theta energy: -73.755 Dist. restrs. and SS energy: 1.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -866.376238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.376238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.806840 (E_RNA) where: Base-Base interactions energy: -604.316 where: short stacking energy: -263.962 Base-Backbone interact. energy: -1.150 local terms energy: -261.340245 where: bonds (distance) C4'-P energy: -50.915 bonds (distance) P-C4' energy: -47.765 flat angles C4'-P-C4' energy: -48.405 flat angles P-C4'-P energy: -49.159 tors. eta vs tors. theta energy: -65.096 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -812.581072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.581072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.318792 (E_RNA) where: Base-Base interactions energy: -579.792 where: short stacking energy: -231.168 Base-Backbone interact. energy: -0.686 local terms energy: -232.841739 where: bonds (distance) C4'-P energy: -43.597 bonds (distance) P-C4' energy: -44.365 flat angles C4'-P-C4' energy: -51.304 flat angles P-C4'-P energy: -35.017 tors. eta vs tors. theta energy: -58.558 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -780.852500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.852500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.462403 (E_RNA) where: Base-Base interactions energy: -580.736 where: short stacking energy: -233.941 Base-Backbone interact. energy: -0.650 local terms energy: -200.075804 where: bonds (distance) C4'-P energy: -35.314 bonds (distance) P-C4' energy: -30.222 flat angles C4'-P-C4' energy: -37.479 flat angles P-C4'-P energy: -29.499 tors. eta vs tors. theta energy: -67.562 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -748.181362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.181362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.774472 (E_RNA) where: Base-Base interactions energy: -534.613 where: short stacking energy: -227.911 Base-Backbone interact. energy: -0.982 local terms energy: -214.179041 where: bonds (distance) C4'-P energy: -40.831 bonds (distance) P-C4' energy: -42.015 flat angles C4'-P-C4' energy: -48.277 flat angles P-C4'-P energy: -32.051 tors. eta vs tors. theta energy: -51.005 Dist. restrs. and SS energy: 1.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -783.457834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.457834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.302061 (E_RNA) where: Base-Base interactions energy: -542.960 where: short stacking energy: -218.309 Base-Backbone interact. energy: -0.426 local terms energy: -240.916045 where: bonds (distance) C4'-P energy: -40.627 bonds (distance) P-C4' energy: -42.659 flat angles C4'-P-C4' energy: -53.433 flat angles P-C4'-P energy: -35.066 tors. eta vs tors. theta energy: -69.132 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -713.605457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.605457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.146310 (E_RNA) where: Base-Base interactions energy: -518.646 where: short stacking energy: -216.650 Base-Backbone interact. energy: -2.075 local terms energy: -193.424636 where: bonds (distance) C4'-P energy: -33.215 bonds (distance) P-C4' energy: -41.060 flat angles C4'-P-C4' energy: -46.088 flat angles P-C4'-P energy: -27.973 tors. eta vs tors. theta energy: -45.089 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -700.076203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.076203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.594013 (E_RNA) where: Base-Base interactions energy: -506.678 where: short stacking energy: -196.943 Base-Backbone interact. energy: -1.057 local terms energy: -192.858673 where: bonds (distance) C4'-P energy: -31.819 bonds (distance) P-C4' energy: -47.796 flat angles C4'-P-C4' energy: -45.212 flat angles P-C4'-P energy: -29.080 tors. eta vs tors. theta energy: -38.952 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -679.955607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.955607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.142360 (E_RNA) where: Base-Base interactions energy: -494.918 where: short stacking energy: -202.230 Base-Backbone interact. energy: -1.243 local terms energy: -184.981095 where: bonds (distance) C4'-P energy: -24.597 bonds (distance) P-C4' energy: -42.925 flat angles C4'-P-C4' energy: -41.969 flat angles P-C4'-P energy: -31.520 tors. eta vs tors. theta energy: -43.969 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -891.779969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.779969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.967077 (E_RNA) where: Base-Base interactions energy: -623.204 where: short stacking energy: -246.984 Base-Backbone interact. energy: -1.921 local terms energy: -266.842426 where: bonds (distance) C4'-P energy: -51.794 bonds (distance) P-C4' energy: -49.226 flat angles C4'-P-C4' energy: -59.531 flat angles P-C4'-P energy: -34.014 tors. eta vs tors. theta energy: -72.276 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -895.252017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.252017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.276155 (E_RNA) where: Base-Base interactions energy: -653.172 where: short stacking energy: -268.784 Base-Backbone interact. energy: -1.727 local terms energy: -242.376846 where: bonds (distance) C4'-P energy: -38.964 bonds (distance) P-C4' energy: -47.777 flat angles C4'-P-C4' energy: -54.761 flat angles P-C4'-P energy: -30.586 tors. eta vs tors. theta energy: -70.289 Dist. restrs. and SS energy: 2.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -836.827850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.827850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.530178 (E_RNA) where: Base-Base interactions energy: -594.544 where: short stacking energy: -242.068 Base-Backbone interact. energy: 0.752 local terms energy: -245.738517 where: bonds (distance) C4'-P energy: -48.718 bonds (distance) P-C4' energy: -47.159 flat angles C4'-P-C4' energy: -48.660 flat angles P-C4'-P energy: -38.282 tors. eta vs tors. theta energy: -62.919 Dist. restrs. and SS energy: 2.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -832.131072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.131072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.755996 (E_RNA) where: Base-Base interactions energy: -589.377 where: short stacking energy: -236.689 Base-Backbone interact. energy: 0.146 local terms energy: -243.524618 where: bonds (distance) C4'-P energy: -47.072 bonds (distance) P-C4' energy: -47.467 flat angles C4'-P-C4' energy: -53.072 flat angles P-C4'-P energy: -34.422 tors. eta vs tors. theta energy: -61.491 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -809.122381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.122381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.269570 (E_RNA) where: Base-Base interactions energy: -579.990 where: short stacking energy: -240.389 Base-Backbone interact. energy: 7.082 local terms energy: -236.361366 where: bonds (distance) C4'-P energy: -51.756 bonds (distance) P-C4' energy: -41.073 flat angles C4'-P-C4' energy: -49.698 flat angles P-C4'-P energy: -32.174 tors. eta vs tors. theta energy: -61.660 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -763.878455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.878455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.985051 (E_RNA) where: Base-Base interactions energy: -536.932 where: short stacking energy: -208.019 Base-Backbone interact. energy: 2.933 local terms energy: -229.985586 where: bonds (distance) C4'-P energy: -38.239 bonds (distance) P-C4' energy: -53.446 flat angles C4'-P-C4' energy: -45.560 flat angles P-C4'-P energy: -39.837 tors. eta vs tors. theta energy: -52.904 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -750.636800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.636800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.886872 (E_RNA) where: Base-Base interactions energy: -531.217 where: short stacking energy: -216.086 Base-Backbone interact. energy: -0.540 local terms energy: -220.129880 where: bonds (distance) C4'-P energy: -44.213 bonds (distance) P-C4' energy: -38.565 flat angles C4'-P-C4' energy: -55.290 flat angles P-C4'-P energy: -27.511 tors. eta vs tors. theta energy: -54.551 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -722.003905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.003905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.348529 (E_RNA) where: Base-Base interactions energy: -532.278 where: short stacking energy: -205.774 Base-Backbone interact. energy: -1.617 local terms energy: -188.453903 where: bonds (distance) C4'-P energy: -32.642 bonds (distance) P-C4' energy: -25.631 flat angles C4'-P-C4' energy: -53.988 flat angles P-C4'-P energy: -29.446 tors. eta vs tors. theta energy: -46.747 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -702.568891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.568891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.763507 (E_RNA) where: Base-Base interactions energy: -498.311 where: short stacking energy: -198.027 Base-Backbone interact. energy: -2.511 local terms energy: -202.941681 where: bonds (distance) C4'-P energy: -43.975 bonds (distance) P-C4' energy: -46.284 flat angles C4'-P-C4' energy: -40.600 flat angles P-C4'-P energy: -25.811 tors. eta vs tors. theta energy: -46.273 Dist. restrs. and SS energy: 1.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -668.283259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.283259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.006222 (E_RNA) where: Base-Base interactions energy: -489.761 where: short stacking energy: -205.066 Base-Backbone interact. energy: 0.762 local terms energy: -180.007872 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -36.594 flat angles C4'-P-C4' energy: -41.143 flat angles P-C4'-P energy: -28.438 tors. eta vs tors. theta energy: -47.457 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -892.174107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.174107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.464594 (E_RNA) where: Base-Base interactions energy: -635.250 where: short stacking energy: -250.142 Base-Backbone interact. energy: -0.819 local terms energy: -256.395521 where: bonds (distance) C4'-P energy: -47.810 bonds (distance) P-C4' energy: -55.185 flat angles C4'-P-C4' energy: -55.594 flat angles P-C4'-P energy: -29.362 tors. eta vs tors. theta energy: -68.445 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -897.087478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.087478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.220442 (E_RNA) where: Base-Base interactions energy: -644.073 where: short stacking energy: -263.775 Base-Backbone interact. energy: -1.633 local terms energy: -252.514360 where: bonds (distance) C4'-P energy: -42.741 bonds (distance) P-C4' energy: -52.825 flat angles C4'-P-C4' energy: -55.739 flat angles P-C4'-P energy: -31.928 tors. eta vs tors. theta energy: -69.282 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -834.149312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.149312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.428861 (E_RNA) where: Base-Base interactions energy: -603.795 where: short stacking energy: -250.365 Base-Backbone interact. energy: -1.414 local terms energy: -230.220001 where: bonds (distance) C4'-P energy: -44.302 bonds (distance) P-C4' energy: -46.879 flat angles C4'-P-C4' energy: -54.509 flat angles P-C4'-P energy: -19.258 tors. eta vs tors. theta energy: -65.272 Dist. restrs. and SS energy: 1.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -829.579560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.579560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.254862 (E_RNA) where: Base-Base interactions energy: -589.956 where: short stacking energy: -239.413 Base-Backbone interact. energy: -0.417 local terms energy: -239.881939 where: bonds (distance) C4'-P energy: -53.033 bonds (distance) P-C4' energy: -45.215 flat angles C4'-P-C4' energy: -48.067 flat angles P-C4'-P energy: -34.302 tors. eta vs tors. theta energy: -59.265 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -822.176163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.176163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.621345 (E_RNA) where: Base-Base interactions energy: -590.229 where: short stacking energy: -253.881 Base-Backbone interact. energy: -0.537 local terms energy: -231.855474 where: bonds (distance) C4'-P energy: -45.641 bonds (distance) P-C4' energy: -34.264 flat angles C4'-P-C4' energy: -58.601 flat angles P-C4'-P energy: -29.811 tors. eta vs tors. theta energy: -63.539 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -775.253607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.253607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.858020 (E_RNA) where: Base-Base interactions energy: -538.247 where: short stacking energy: -222.829 Base-Backbone interact. energy: -1.115 local terms energy: -237.495834 where: bonds (distance) C4'-P energy: -45.291 bonds (distance) P-C4' energy: -47.768 flat angles C4'-P-C4' energy: -54.551 flat angles P-C4'-P energy: -29.511 tors. eta vs tors. theta energy: -60.374 Dist. restrs. and SS energy: 1.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -750.860472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.860472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.392843 (E_RNA) where: Base-Base interactions energy: -529.238 where: short stacking energy: -229.843 Base-Backbone interact. energy: -0.683 local terms energy: -223.471698 where: bonds (distance) C4'-P energy: -43.745 bonds (distance) P-C4' energy: -36.897 flat angles C4'-P-C4' energy: -45.507 flat angles P-C4'-P energy: -32.036 tors. eta vs tors. theta energy: -65.287 Dist. restrs. and SS energy: 2.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -750.911377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.911377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.774433 (E_RNA) where: Base-Base interactions energy: -539.533 where: short stacking energy: -211.063 Base-Backbone interact. energy: 1.616 local terms energy: -213.856670 where: bonds (distance) C4'-P energy: -43.436 bonds (distance) P-C4' energy: -39.827 flat angles C4'-P-C4' energy: -46.160 flat angles P-C4'-P energy: -29.347 tors. eta vs tors. theta energy: -55.087 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -725.815290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.815290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.174626 (E_RNA) where: Base-Base interactions energy: -517.426 where: short stacking energy: -203.829 Base-Backbone interact. energy: -1.079 local terms energy: -207.669734 where: bonds (distance) C4'-P energy: -41.235 bonds (distance) P-C4' energy: -37.059 flat angles C4'-P-C4' energy: -49.411 flat angles P-C4'-P energy: -27.684 tors. eta vs tors. theta energy: -52.280 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -663.796894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.796894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.338265 (E_RNA) where: Base-Base interactions energy: -459.177 where: short stacking energy: -183.792 Base-Backbone interact. energy: 2.047 local terms energy: -207.207976 where: bonds (distance) C4'-P energy: -42.378 bonds (distance) P-C4' energy: -51.056 flat angles C4'-P-C4' energy: -43.851 flat angles P-C4'-P energy: -30.009 tors. eta vs tors. theta energy: -39.914 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -906.252464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.252464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.424207 (E_RNA) where: Base-Base interactions energy: -648.906 where: short stacking energy: -259.934 Base-Backbone interact. energy: -0.151 local terms energy: -257.366528 where: bonds (distance) C4'-P energy: -55.414 bonds (distance) P-C4' energy: -50.105 flat angles C4'-P-C4' energy: -51.189 flat angles P-C4'-P energy: -33.532 tors. eta vs tors. theta energy: -67.127 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -888.179333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.179333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.659585 (E_RNA) where: Base-Base interactions energy: -633.480 where: short stacking energy: -257.827 Base-Backbone interact. energy: -0.337 local terms energy: -255.842258 where: bonds (distance) C4'-P energy: -51.664 bonds (distance) P-C4' energy: -46.613 flat angles C4'-P-C4' energy: -54.585 flat angles P-C4'-P energy: -35.309 tors. eta vs tors. theta energy: -67.672 Dist. restrs. and SS energy: 1.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -861.211427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.211427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.963058 (E_RNA) where: Base-Base interactions energy: -613.595 where: short stacking energy: -257.079 Base-Backbone interact. energy: -0.544 local terms energy: -247.824711 where: bonds (distance) C4'-P energy: -45.390 bonds (distance) P-C4' energy: -50.983 flat angles C4'-P-C4' energy: -53.137 flat angles P-C4'-P energy: -26.746 tors. eta vs tors. theta energy: -71.569 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -815.418183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.418183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.118934 (E_RNA) where: Base-Base interactions energy: -577.285 where: short stacking energy: -248.425 Base-Backbone interact. energy: -0.289 local terms energy: -238.545311 where: bonds (distance) C4'-P energy: -48.435 bonds (distance) P-C4' energy: -46.184 flat angles C4'-P-C4' energy: -49.305 flat angles P-C4'-P energy: -36.624 tors. eta vs tors. theta energy: -57.997 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -833.494913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.494913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.644909 (E_RNA) where: Base-Base interactions energy: -615.753 where: short stacking energy: -246.980 Base-Backbone interact. energy: -0.843 local terms energy: -217.048723 where: bonds (distance) C4'-P energy: -50.170 bonds (distance) P-C4' energy: -31.881 flat angles C4'-P-C4' energy: -46.144 flat angles P-C4'-P energy: -26.898 tors. eta vs tors. theta energy: -61.955 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -783.586698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.586698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.951021 (E_RNA) where: Base-Base interactions energy: -555.547 where: short stacking energy: -218.411 Base-Backbone interact. energy: 0.160 local terms energy: -229.564022 where: bonds (distance) C4'-P energy: -41.162 bonds (distance) P-C4' energy: -47.657 flat angles C4'-P-C4' energy: -48.558 flat angles P-C4'-P energy: -34.685 tors. eta vs tors. theta energy: -57.501 Dist. restrs. and SS energy: 1.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -745.051681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.051681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.757935 (E_RNA) where: Base-Base interactions energy: -508.189 where: short stacking energy: -205.256 Base-Backbone interact. energy: -0.930 local terms energy: -236.638733 where: bonds (distance) C4'-P energy: -48.440 bonds (distance) P-C4' energy: -52.652 flat angles C4'-P-C4' energy: -52.772 flat angles P-C4'-P energy: -31.381 tors. eta vs tors. theta energy: -51.394 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -733.478260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.478260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.699920 (E_RNA) where: Base-Base interactions energy: -513.525 where: short stacking energy: -201.197 Base-Backbone interact. energy: 1.324 local terms energy: -221.498799 where: bonds (distance) C4'-P energy: -44.714 bonds (distance) P-C4' energy: -50.279 flat angles C4'-P-C4' energy: -50.931 flat angles P-C4'-P energy: -28.163 tors. eta vs tors. theta energy: -47.413 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -686.995603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.995603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.676448 (E_RNA) where: Base-Base interactions energy: -492.386 where: short stacking energy: -195.975 Base-Backbone interact. energy: -1.422 local terms energy: -193.869213 where: bonds (distance) C4'-P energy: -39.176 bonds (distance) P-C4' energy: -32.764 flat angles C4'-P-C4' energy: -44.211 flat angles P-C4'-P energy: -34.191 tors. eta vs tors. theta energy: -43.526 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -683.941215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.941215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.201977 (E_RNA) where: Base-Base interactions energy: -505.309 where: short stacking energy: -191.656 Base-Backbone interact. energy: 2.195 local terms energy: -181.088082 where: bonds (distance) C4'-P energy: -41.510 bonds (distance) P-C4' energy: -43.144 flat angles C4'-P-C4' energy: -42.486 flat angles P-C4'-P energy: -18.207 tors. eta vs tors. theta energy: -35.741 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -898.013218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.013218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.397249 (E_RNA) where: Base-Base interactions energy: -633.625 where: short stacking energy: -269.167 Base-Backbone interact. energy: -0.080 local terms energy: -264.692443 where: bonds (distance) C4'-P energy: -50.381 bonds (distance) P-C4' energy: -49.264 flat angles C4'-P-C4' energy: -52.133 flat angles P-C4'-P energy: -36.070 tors. eta vs tors. theta energy: -76.845 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -884.700651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.700651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.552212 (E_RNA) where: Base-Base interactions energy: -633.399 where: short stacking energy: -262.305 Base-Backbone interact. energy: 0.034 local terms energy: -252.187938 where: bonds (distance) C4'-P energy: -47.779 bonds (distance) P-C4' energy: -41.701 flat angles C4'-P-C4' energy: -53.704 flat angles P-C4'-P energy: -38.122 tors. eta vs tors. theta energy: -70.883 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -855.448323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.448323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.109441 (E_RNA) where: Base-Base interactions energy: -602.852 where: short stacking energy: -256.802 Base-Backbone interact. energy: -1.257 local terms energy: -252.000750 where: bonds (distance) C4'-P energy: -45.839 bonds (distance) P-C4' energy: -52.917 flat angles C4'-P-C4' energy: -50.406 flat angles P-C4'-P energy: -35.263 tors. eta vs tors. theta energy: -67.576 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -810.541751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.541751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.094295 (E_RNA) where: Base-Base interactions energy: -573.346 where: short stacking energy: -244.637 Base-Backbone interact. energy: -0.703 local terms energy: -237.044739 where: bonds (distance) C4'-P energy: -44.123 bonds (distance) P-C4' energy: -42.442 flat angles C4'-P-C4' energy: -56.771 flat angles P-C4'-P energy: -30.400 tors. eta vs tors. theta energy: -63.309 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -841.089546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.089546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.284568 (E_RNA) where: Base-Base interactions energy: -587.510 where: short stacking energy: -242.266 Base-Backbone interact. energy: -1.011 local terms energy: -253.764106 where: bonds (distance) C4'-P energy: -45.069 bonds (distance) P-C4' energy: -53.629 flat angles C4'-P-C4' energy: -54.036 flat angles P-C4'-P energy: -34.182 tors. eta vs tors. theta energy: -66.849 Dist. restrs. and SS energy: 1.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -748.871573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.871573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.980457 (E_RNA) where: Base-Base interactions energy: -529.068 where: short stacking energy: -216.543 Base-Backbone interact. energy: -0.319 local terms energy: -219.593617 where: bonds (distance) C4'-P energy: -45.518 bonds (distance) P-C4' energy: -47.739 flat angles C4'-P-C4' energy: -42.708 flat angles P-C4'-P energy: -26.396 tors. eta vs tors. theta energy: -57.233 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -745.229370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.229370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.735077 (E_RNA) where: Base-Base interactions energy: -536.963 where: short stacking energy: -202.617 Base-Backbone interact. energy: -0.160 local terms energy: -208.611953 where: bonds (distance) C4'-P energy: -39.128 bonds (distance) P-C4' energy: -43.882 flat angles C4'-P-C4' energy: -44.241 flat angles P-C4'-P energy: -34.549 tors. eta vs tors. theta energy: -46.813 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -723.779073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.779073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.583241 (E_RNA) where: Base-Base interactions energy: -521.984 where: short stacking energy: -195.381 Base-Backbone interact. energy: -1.062 local terms energy: -202.537817 where: bonds (distance) C4'-P energy: -36.827 bonds (distance) P-C4' energy: -41.345 flat angles C4'-P-C4' energy: -46.156 flat angles P-C4'-P energy: -28.896 tors. eta vs tors. theta energy: -49.315 Dist. restrs. and SS energy: 1.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -705.116879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.116879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.330096 (E_RNA) where: Base-Base interactions energy: -503.533 where: short stacking energy: -196.422 Base-Backbone interact. energy: -1.029 local terms energy: -200.768016 where: bonds (distance) C4'-P energy: -42.409 bonds (distance) P-C4' energy: -44.035 flat angles C4'-P-C4' energy: -41.716 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: -51.251 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -683.497404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.497404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.802744 (E_RNA) where: Base-Base interactions energy: -497.454 where: short stacking energy: -212.907 Base-Backbone interact. energy: -0.725 local terms energy: -185.623894 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -39.178 flat angles C4'-P-C4' energy: -47.439 flat angles P-C4'-P energy: -32.369 tors. eta vs tors. theta energy: -41.565 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -896.619172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.619172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.817823 (E_RNA) where: Base-Base interactions energy: -627.316 where: short stacking energy: -257.244 Base-Backbone interact. energy: -1.474 local terms energy: -269.028031 where: bonds (distance) C4'-P energy: -47.570 bonds (distance) P-C4' energy: -58.271 flat angles C4'-P-C4' energy: -55.380 flat angles P-C4'-P energy: -33.282 tors. eta vs tors. theta energy: -74.525 Dist. restrs. and SS energy: 1.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -864.936096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.936096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.959405 (E_RNA) where: Base-Base interactions energy: -612.552 where: short stacking energy: -247.293 Base-Backbone interact. energy: -2.774 local terms energy: -250.633540 where: bonds (distance) C4'-P energy: -44.123 bonds (distance) P-C4' energy: -52.024 flat angles C4'-P-C4' energy: -54.145 flat angles P-C4'-P energy: -36.617 tors. eta vs tors. theta energy: -63.724 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -864.519577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.519577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.886295 (E_RNA) where: Base-Base interactions energy: -616.785 where: short stacking energy: -247.931 Base-Backbone interact. energy: 0.409 local terms energy: -248.511048 where: bonds (distance) C4'-P energy: -46.590 bonds (distance) P-C4' energy: -44.385 flat angles C4'-P-C4' energy: -54.172 flat angles P-C4'-P energy: -36.643 tors. eta vs tors. theta energy: -66.721 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -851.493313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.493313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.088846 (E_RNA) where: Base-Base interactions energy: -600.617 where: short stacking energy: -251.843 Base-Backbone interact. energy: -1.434 local terms energy: -250.038368 where: bonds (distance) C4'-P energy: -42.777 bonds (distance) P-C4' energy: -47.526 flat angles C4'-P-C4' energy: -50.958 flat angles P-C4'-P energy: -38.872 tors. eta vs tors. theta energy: -69.905 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -841.541952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.541952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.077640 (E_RNA) where: Base-Base interactions energy: -606.071 where: short stacking energy: -257.122 Base-Backbone interact. energy: -1.086 local terms energy: -234.920636 where: bonds (distance) C4'-P energy: -43.129 bonds (distance) P-C4' energy: -42.132 flat angles C4'-P-C4' energy: -51.310 flat angles P-C4'-P energy: -26.657 tors. eta vs tors. theta energy: -71.692 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -753.326379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.326379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.741581 (E_RNA) where: Base-Base interactions energy: -523.557 where: short stacking energy: -215.268 Base-Backbone interact. energy: -0.790 local terms energy: -229.395086 where: bonds (distance) C4'-P energy: -40.115 bonds (distance) P-C4' energy: -44.084 flat angles C4'-P-C4' energy: -47.610 flat angles P-C4'-P energy: -37.150 tors. eta vs tors. theta energy: -60.435 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -724.507484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.507484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.209256 (E_RNA) where: Base-Base interactions energy: -519.402 where: short stacking energy: -209.034 Base-Backbone interact. energy: -0.943 local terms energy: -204.864291 where: bonds (distance) C4'-P energy: -35.901 bonds (distance) P-C4' energy: -40.553 flat angles C4'-P-C4' energy: -38.392 flat angles P-C4'-P energy: -37.856 tors. eta vs tors. theta energy: -52.162 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -769.514926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.514926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.639954 (E_RNA) where: Base-Base interactions energy: -551.061 where: short stacking energy: -226.634 Base-Backbone interact. energy: 0.951 local terms energy: -219.530339 where: bonds (distance) C4'-P energy: -31.698 bonds (distance) P-C4' energy: -37.942 flat angles C4'-P-C4' energy: -47.925 flat angles P-C4'-P energy: -34.366 tors. eta vs tors. theta energy: -67.600 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -700.432527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.432527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.967652 (E_RNA) where: Base-Base interactions energy: -490.406 where: short stacking energy: -198.828 Base-Backbone interact. energy: -1.614 local terms energy: -208.947596 where: bonds (distance) C4'-P energy: -39.960 bonds (distance) P-C4' energy: -40.984 flat angles C4'-P-C4' energy: -48.790 flat angles P-C4'-P energy: -30.874 tors. eta vs tors. theta energy: -48.340 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -680.464833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.464833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.599468 (E_RNA) where: Base-Base interactions energy: -487.727 where: short stacking energy: -205.853 Base-Backbone interact. energy: 0.310 local terms energy: -194.182266 where: bonds (distance) C4'-P energy: -36.797 bonds (distance) P-C4' energy: -42.009 flat angles C4'-P-C4' energy: -50.880 flat angles P-C4'-P energy: -17.113 tors. eta vs tors. theta energy: -47.384 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -885.546328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.546328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.259591 (E_RNA) where: Base-Base interactions energy: -626.437 where: short stacking energy: -274.706 Base-Backbone interact. energy: -0.705 local terms energy: -260.117664 where: bonds (distance) C4'-P energy: -50.700 bonds (distance) P-C4' energy: -53.862 flat angles C4'-P-C4' energy: -54.767 flat angles P-C4'-P energy: -30.661 tors. eta vs tors. theta energy: -70.129 Dist. restrs. and SS energy: 1.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -886.019588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.019588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.282999 (E_RNA) where: Base-Base interactions energy: -612.586 where: short stacking energy: -251.500 Base-Backbone interact. energy: 4.575 local terms energy: -278.271539 where: bonds (distance) C4'-P energy: -54.752 bonds (distance) P-C4' energy: -58.839 flat angles C4'-P-C4' energy: -55.470 flat angles P-C4'-P energy: -39.515 tors. eta vs tors. theta energy: -69.695 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -880.452772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.452772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.521309 (E_RNA) where: Base-Base interactions energy: -634.880 where: short stacking energy: -255.463 Base-Backbone interact. energy: 3.299 local terms energy: -249.940065 where: bonds (distance) C4'-P energy: -45.541 bonds (distance) P-C4' energy: -53.968 flat angles C4'-P-C4' energy: -50.312 flat angles P-C4'-P energy: -31.094 tors. eta vs tors. theta energy: -69.026 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -799.872143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.872143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.491434 (E_RNA) where: Base-Base interactions energy: -583.026 where: short stacking energy: -243.597 Base-Backbone interact. energy: 1.973 local terms energy: -219.437925 where: bonds (distance) C4'-P energy: -35.442 bonds (distance) P-C4' energy: -38.967 flat angles C4'-P-C4' energy: -49.933 flat angles P-C4'-P energy: -40.588 tors. eta vs tors. theta energy: -54.508 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -779.646139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.646139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.588636 (E_RNA) where: Base-Base interactions energy: -557.996 where: short stacking energy: -224.971 Base-Backbone interact. energy: 0.447 local terms energy: -223.039395 where: bonds (distance) C4'-P energy: -36.816 bonds (distance) P-C4' energy: -41.702 flat angles C4'-P-C4' energy: -55.892 flat angles P-C4'-P energy: -28.344 tors. eta vs tors. theta energy: -60.285 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -823.561568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.561568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.058458 (E_RNA) where: Base-Base interactions energy: -597.750 where: short stacking energy: -253.871 Base-Backbone interact. energy: -0.361 local terms energy: -225.946978 where: bonds (distance) C4'-P energy: -33.789 bonds (distance) P-C4' energy: -40.070 flat angles C4'-P-C4' energy: -51.968 flat angles P-C4'-P energy: -32.602 tors. eta vs tors. theta energy: -67.518 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -780.806706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.806706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.363888 (E_RNA) where: Base-Base interactions energy: -558.822 where: short stacking energy: -221.133 Base-Backbone interact. energy: -0.661 local terms energy: -222.881339 where: bonds (distance) C4'-P energy: -47.042 bonds (distance) P-C4' energy: -41.796 flat angles C4'-P-C4' energy: -52.534 flat angles P-C4'-P energy: -25.358 tors. eta vs tors. theta energy: -56.150 Dist. restrs. and SS energy: 1.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -701.367436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.367436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.876810 (E_RNA) where: Base-Base interactions energy: -527.791 where: short stacking energy: -214.026 Base-Backbone interact. energy: 0.724 local terms energy: -174.809916 where: bonds (distance) C4'-P energy: -36.409 bonds (distance) P-C4' energy: -24.534 flat angles C4'-P-C4' energy: -48.556 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: -40.566 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -716.194617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.194617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.017086 (E_RNA) where: Base-Base interactions energy: -505.940 where: short stacking energy: -205.904 Base-Backbone interact. energy: -1.980 local terms energy: -209.097043 where: bonds (distance) C4'-P energy: -37.860 bonds (distance) P-C4' energy: -42.658 flat angles C4'-P-C4' energy: -44.463 flat angles P-C4'-P energy: -34.441 tors. eta vs tors. theta energy: -49.675 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -685.679958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.679958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.154967 (E_RNA) where: Base-Base interactions energy: -483.239 where: short stacking energy: -192.734 Base-Backbone interact. energy: -0.829 local terms energy: -202.086651 where: bonds (distance) C4'-P energy: -35.586 bonds (distance) P-C4' energy: -50.681 flat angles C4'-P-C4' energy: -45.235 flat angles P-C4'-P energy: -26.049 tors. eta vs tors. theta energy: -44.536 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -902.271470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.271470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.644993 (E_RNA) where: Base-Base interactions energy: -648.927 where: short stacking energy: -273.806 Base-Backbone interact. energy: -0.055 local terms energy: -254.662713 where: bonds (distance) C4'-P energy: -41.449 bonds (distance) P-C4' energy: -48.158 flat angles C4'-P-C4' energy: -57.140 flat angles P-C4'-P energy: -36.302 tors. eta vs tors. theta energy: -71.614 Dist. restrs. and SS energy: 1.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -899.817475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.817475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.795834 (E_RNA) where: Base-Base interactions energy: -640.043 where: short stacking energy: -277.883 Base-Backbone interact. energy: -1.015 local terms energy: -259.737598 where: bonds (distance) C4'-P energy: -50.473 bonds (distance) P-C4' energy: -49.849 flat angles C4'-P-C4' energy: -53.694 flat angles P-C4'-P energy: -33.886 tors. eta vs tors. theta energy: -71.835 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -861.521331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.521331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.893257 (E_RNA) where: Base-Base interactions energy: -623.128 where: short stacking energy: -258.092 Base-Backbone interact. energy: -1.822 local terms energy: -236.943027 where: bonds (distance) C4'-P energy: -45.737 bonds (distance) P-C4' energy: -35.034 flat angles C4'-P-C4' energy: -51.883 flat angles P-C4'-P energy: -34.430 tors. eta vs tors. theta energy: -69.859 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -836.062324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.062324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.248787 (E_RNA) where: Base-Base interactions energy: -598.356 where: short stacking energy: -252.423 Base-Backbone interact. energy: -0.562 local terms energy: -238.330691 where: bonds (distance) C4'-P energy: -43.739 bonds (distance) P-C4' energy: -46.619 flat angles C4'-P-C4' energy: -49.517 flat angles P-C4'-P energy: -30.257 tors. eta vs tors. theta energy: -68.199 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -800.935686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.935686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.725895 (E_RNA) where: Base-Base interactions energy: -570.488 where: short stacking energy: -227.123 Base-Backbone interact. energy: 0.006 local terms energy: -231.243717 where: bonds (distance) C4'-P energy: -40.876 bonds (distance) P-C4' energy: -47.524 flat angles C4'-P-C4' energy: -44.012 flat angles P-C4'-P energy: -36.750 tors. eta vs tors. theta energy: -62.083 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -821.042249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.042249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.242390 (E_RNA) where: Base-Base interactions energy: -576.382 where: short stacking energy: -252.170 Base-Backbone interact. energy: -0.011 local terms energy: -245.849641 where: bonds (distance) C4'-P energy: -40.686 bonds (distance) P-C4' energy: -42.190 flat angles C4'-P-C4' energy: -56.742 flat angles P-C4'-P energy: -38.052 tors. eta vs tors. theta energy: -68.180 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -734.738115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.738115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.011503 (E_RNA) where: Base-Base interactions energy: -525.400 where: short stacking energy: -216.160 Base-Backbone interact. energy: -1.072 local terms energy: -209.539256 where: bonds (distance) C4'-P energy: -36.607 bonds (distance) P-C4' energy: -46.837 flat angles C4'-P-C4' energy: -42.500 flat angles P-C4'-P energy: -30.235 tors. eta vs tors. theta energy: -53.360 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -714.838285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.838285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.159237 (E_RNA) where: Base-Base interactions energy: -517.379 where: short stacking energy: -204.318 Base-Backbone interact. energy: 0.015 local terms energy: -197.795141 where: bonds (distance) C4'-P energy: -35.939 bonds (distance) P-C4' energy: -45.725 flat angles C4'-P-C4' energy: -32.978 flat angles P-C4'-P energy: -34.398 tors. eta vs tors. theta energy: -48.755 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -688.455057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.455057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.914334 (E_RNA) where: Base-Base interactions energy: -498.143 where: short stacking energy: -191.547 Base-Backbone interact. energy: -0.971 local terms energy: -189.799513 where: bonds (distance) C4'-P energy: -40.137 bonds (distance) P-C4' energy: -34.382 flat angles C4'-P-C4' energy: -48.375 flat angles P-C4'-P energy: -30.235 tors. eta vs tors. theta energy: -36.669 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -716.570209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.570209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.128335 (E_RNA) where: Base-Base interactions energy: -513.488 where: short stacking energy: -205.143 Base-Backbone interact. energy: -0.346 local terms energy: -203.294125 where: bonds (distance) C4'-P energy: -36.136 bonds (distance) P-C4' energy: -49.868 flat angles C4'-P-C4' energy: -50.495 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -46.526 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -908.975642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.975642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.217675 (E_RNA) where: Base-Base interactions energy: -638.610 where: short stacking energy: -266.751 Base-Backbone interact. energy: -1.143 local terms energy: -269.464501 where: bonds (distance) C4'-P energy: -47.393 bonds (distance) P-C4' energy: -52.521 flat angles C4'-P-C4' energy: -57.822 flat angles P-C4'-P energy: -42.339 tors. eta vs tors. theta energy: -69.390 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -896.166905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.166905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.010728 (E_RNA) where: Base-Base interactions energy: -630.890 where: short stacking energy: -266.688 Base-Backbone interact. energy: -0.896 local terms energy: -265.224724 where: bonds (distance) C4'-P energy: -53.917 bonds (distance) P-C4' energy: -45.313 flat angles C4'-P-C4' energy: -54.768 flat angles P-C4'-P energy: -39.516 tors. eta vs tors. theta energy: -71.711 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -868.593859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.593859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.385772 (E_RNA) where: Base-Base interactions energy: -637.080 where: short stacking energy: -262.399 Base-Backbone interact. energy: 0.534 local terms energy: -233.840432 where: bonds (distance) C4'-P energy: -33.941 bonds (distance) P-C4' energy: -42.485 flat angles C4'-P-C4' energy: -56.744 flat angles P-C4'-P energy: -31.678 tors. eta vs tors. theta energy: -68.991 Dist. restrs. and SS energy: 1.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -858.139570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.139570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.103498 (E_RNA) where: Base-Base interactions energy: -618.292 where: short stacking energy: -257.624 Base-Backbone interact. energy: -1.179 local terms energy: -239.632204 where: bonds (distance) C4'-P energy: -43.537 bonds (distance) P-C4' energy: -48.193 flat angles C4'-P-C4' energy: -53.162 flat angles P-C4'-P energy: -28.387 tors. eta vs tors. theta energy: -66.354 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -822.550683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.550683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.356902 (E_RNA) where: Base-Base interactions energy: -585.925 where: short stacking energy: -224.772 Base-Backbone interact. energy: -1.022 local terms energy: -237.410121 where: bonds (distance) C4'-P energy: -41.949 bonds (distance) P-C4' energy: -47.095 flat angles C4'-P-C4' energy: -50.081 flat angles P-C4'-P energy: -36.446 tors. eta vs tors. theta energy: -61.839 Dist. restrs. and SS energy: 1.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -767.805128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.805128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.095998 (E_RNA) where: Base-Base interactions energy: -549.573 where: short stacking energy: -235.079 Base-Backbone interact. energy: -2.234 local terms energy: -216.289112 where: bonds (distance) C4'-P energy: -34.120 bonds (distance) P-C4' energy: -48.651 flat angles C4'-P-C4' energy: -48.549 flat angles P-C4'-P energy: -29.817 tors. eta vs tors. theta energy: -55.152 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -751.644697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.644697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.781950 (E_RNA) where: Base-Base interactions energy: -535.262 where: short stacking energy: -219.951 Base-Backbone interact. energy: -1.791 local terms energy: -215.728884 where: bonds (distance) C4'-P energy: -48.240 bonds (distance) P-C4' energy: -41.634 flat angles C4'-P-C4' energy: -45.337 flat angles P-C4'-P energy: -29.568 tors. eta vs tors. theta energy: -50.950 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -704.231648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.231648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.755106 (E_RNA) where: Base-Base interactions energy: -508.833 where: short stacking energy: -201.914 Base-Backbone interact. energy: -1.783 local terms energy: -194.138923 where: bonds (distance) C4'-P energy: -38.187 bonds (distance) P-C4' energy: -43.367 flat angles C4'-P-C4' energy: -45.373 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -45.207 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -712.439527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.439527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.300140 (E_RNA) where: Base-Base interactions energy: -514.094 where: short stacking energy: -207.132 Base-Backbone interact. energy: -1.087 local terms energy: -198.119201 where: bonds (distance) C4'-P energy: -38.605 bonds (distance) P-C4' energy: -40.390 flat angles C4'-P-C4' energy: -45.364 flat angles P-C4'-P energy: -33.115 tors. eta vs tors. theta energy: -40.645 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -676.232412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.232412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.675104 (E_RNA) where: Base-Base interactions energy: -484.384 where: short stacking energy: -174.299 Base-Backbone interact. energy: -0.458 local terms energy: -193.832974 where: bonds (distance) C4'-P energy: -35.315 bonds (distance) P-C4' energy: -39.791 flat angles C4'-P-C4' energy: -43.981 flat angles P-C4'-P energy: -28.331 tors. eta vs tors. theta energy: -46.415 Dist. restrs. and SS energy: 2.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -909.031790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.031790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.215562 (E_RNA) where: Base-Base interactions energy: -641.074 where: short stacking energy: -263.950 Base-Backbone interact. energy: 0.198 local terms energy: -269.339847 where: bonds (distance) C4'-P energy: -46.204 bonds (distance) P-C4' energy: -49.574 flat angles C4'-P-C4' energy: -58.429 flat angles P-C4'-P energy: -40.527 tors. eta vs tors. theta energy: -74.606 Dist. restrs. and SS energy: 1.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -875.926926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.926926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.067620 (E_RNA) where: Base-Base interactions energy: -622.361 where: short stacking energy: -271.265 Base-Backbone interact. energy: -1.512 local terms energy: -253.194211 where: bonds (distance) C4'-P energy: -42.377 bonds (distance) P-C4' energy: -46.724 flat angles C4'-P-C4' energy: -56.166 flat angles P-C4'-P energy: -37.359 tors. eta vs tors. theta energy: -70.568 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -851.032730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.032730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.885770 (E_RNA) where: Base-Base interactions energy: -613.258 where: short stacking energy: -245.546 Base-Backbone interact. energy: -2.523 local terms energy: -236.105006 where: bonds (distance) C4'-P energy: -44.635 bonds (distance) P-C4' energy: -46.077 flat angles C4'-P-C4' energy: -45.926 flat angles P-C4'-P energy: -31.125 tors. eta vs tors. theta energy: -68.341 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -849.768069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.768069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.490111 (E_RNA) where: Base-Base interactions energy: -613.116 where: short stacking energy: -256.130 Base-Backbone interact. energy: 1.984 local terms energy: -240.358133 where: bonds (distance) C4'-P energy: -41.912 bonds (distance) P-C4' energy: -42.683 flat angles C4'-P-C4' energy: -53.376 flat angles P-C4'-P energy: -37.017 tors. eta vs tors. theta energy: -65.370 Dist. restrs. and SS energy: 1.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -804.102925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.102925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.983725 (E_RNA) where: Base-Base interactions energy: -569.509 where: short stacking energy: -240.973 Base-Backbone interact. energy: -1.416 local terms energy: -235.057870 where: bonds (distance) C4'-P energy: -50.575 bonds (distance) P-C4' energy: -41.577 flat angles C4'-P-C4' energy: -48.799 flat angles P-C4'-P energy: -31.823 tors. eta vs tors. theta energy: -62.284 Dist. restrs. and SS energy: 1.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -783.753531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.753531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.394875 (E_RNA) where: Base-Base interactions energy: -550.975 where: short stacking energy: -234.784 Base-Backbone interact. energy: -0.736 local terms energy: -232.683120 where: bonds (distance) C4'-P energy: -49.165 bonds (distance) P-C4' energy: -43.166 flat angles C4'-P-C4' energy: -45.913 flat angles P-C4'-P energy: -30.761 tors. eta vs tors. theta energy: -63.678 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -718.794903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.794903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.918158 (E_RNA) where: Base-Base interactions energy: -506.756 where: short stacking energy: -209.034 Base-Backbone interact. energy: -0.934 local terms energy: -212.227987 where: bonds (distance) C4'-P energy: -49.122 bonds (distance) P-C4' energy: -39.466 flat angles C4'-P-C4' energy: -48.955 flat angles P-C4'-P energy: -26.084 tors. eta vs tors. theta energy: -48.600 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -730.072747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.072747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.270842 (E_RNA) where: Base-Base interactions energy: -517.422 where: short stacking energy: -211.844 Base-Backbone interact. energy: -0.117 local terms energy: -212.731962 where: bonds (distance) C4'-P energy: -42.319 bonds (distance) P-C4' energy: -41.703 flat angles C4'-P-C4' energy: -45.487 flat angles P-C4'-P energy: -35.713 tors. eta vs tors. theta energy: -47.510 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -726.111373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.111373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.447224 (E_RNA) where: Base-Base interactions energy: -522.185 where: short stacking energy: -202.749 Base-Backbone interact. energy: -0.558 local terms energy: -204.704786 where: bonds (distance) C4'-P energy: -35.622 bonds (distance) P-C4' energy: -46.630 flat angles C4'-P-C4' energy: -46.724 flat angles P-C4'-P energy: -27.429 tors. eta vs tors. theta energy: -48.301 Dist. restrs. and SS energy: 1.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -684.487167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.487167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.137385 (E_RNA) where: Base-Base interactions energy: -509.144 where: short stacking energy: -194.934 Base-Backbone interact. energy: -0.193 local terms energy: -175.800702 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -37.387 flat angles C4'-P-C4' energy: -43.280 flat angles P-C4'-P energy: -21.637 tors. eta vs tors. theta energy: -47.863 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -900.242822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.242822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.174109 (E_RNA) where: Base-Base interactions energy: -648.565 where: short stacking energy: -264.394 Base-Backbone interact. energy: -0.741 local terms energy: -251.867260 where: bonds (distance) C4'-P energy: -41.746 bonds (distance) P-C4' energy: -40.246 flat angles C4'-P-C4' energy: -55.912 flat angles P-C4'-P energy: -39.456 tors. eta vs tors. theta energy: -74.508 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -890.709893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.709893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.934647 (E_RNA) where: Base-Base interactions energy: -632.161 where: short stacking energy: -275.165 Base-Backbone interact. energy: -0.671 local terms energy: -258.102501 where: bonds (distance) C4'-P energy: -48.824 bonds (distance) P-C4' energy: -46.564 flat angles C4'-P-C4' energy: -54.418 flat angles P-C4'-P energy: -36.030 tors. eta vs tors. theta energy: -72.265 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -876.737090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.737090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.491223 (E_RNA) where: Base-Base interactions energy: -620.356 where: short stacking energy: -262.215 Base-Backbone interact. energy: 0.701 local terms energy: -257.836718 where: bonds (distance) C4'-P energy: -49.081 bonds (distance) P-C4' energy: -50.416 flat angles C4'-P-C4' energy: -55.111 flat angles P-C4'-P energy: -33.911 tors. eta vs tors. theta energy: -69.318 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -843.016646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.016646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.669845 (E_RNA) where: Base-Base interactions energy: -593.011 where: short stacking energy: -243.582 Base-Backbone interact. energy: -2.037 local terms energy: -248.622064 where: bonds (distance) C4'-P energy: -46.456 bonds (distance) P-C4' energy: -41.449 flat angles C4'-P-C4' energy: -54.319 flat angles P-C4'-P energy: -33.524 tors. eta vs tors. theta energy: -72.875 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -799.980118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.980118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.525025 (E_RNA) where: Base-Base interactions energy: -569.204 where: short stacking energy: -225.186 Base-Backbone interact. energy: -1.751 local terms energy: -229.570227 where: bonds (distance) C4'-P energy: -47.454 bonds (distance) P-C4' energy: -45.073 flat angles C4'-P-C4' energy: -54.192 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -59.530 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -772.705186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.705186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.161911 (E_RNA) where: Base-Base interactions energy: -551.961 where: short stacking energy: -223.525 Base-Backbone interact. energy: -1.467 local terms energy: -219.734356 where: bonds (distance) C4'-P energy: -42.482 bonds (distance) P-C4' energy: -36.084 flat angles C4'-P-C4' energy: -49.292 flat angles P-C4'-P energy: -27.833 tors. eta vs tors. theta energy: -64.043 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -756.314091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.314091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.944831 (E_RNA) where: Base-Base interactions energy: -532.705 where: short stacking energy: -225.487 Base-Backbone interact. energy: 1.017 local terms energy: -225.257134 where: bonds (distance) C4'-P energy: -35.329 bonds (distance) P-C4' energy: -46.471 flat angles C4'-P-C4' energy: -56.074 flat angles P-C4'-P energy: -35.436 tors. eta vs tors. theta energy: -51.946 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -729.199913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.199913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.970985 (E_RNA) where: Base-Base interactions energy: -528.212 where: short stacking energy: -217.629 Base-Backbone interact. energy: 0.820 local terms energy: -202.578954 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -41.712 flat angles C4'-P-C4' energy: -47.947 flat angles P-C4'-P energy: -29.912 tors. eta vs tors. theta energy: -56.430 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -695.573032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.573032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.673774 (E_RNA) where: Base-Base interactions energy: -497.591 where: short stacking energy: -184.929 Base-Backbone interact. energy: -2.440 local terms energy: -195.642412 where: bonds (distance) C4'-P energy: -46.532 bonds (distance) P-C4' energy: -45.638 flat angles C4'-P-C4' energy: -47.219 flat angles P-C4'-P energy: -16.254 tors. eta vs tors. theta energy: -40.001 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -684.359719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.359719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.016066 (E_RNA) where: Base-Base interactions energy: -488.117 where: short stacking energy: -199.131 Base-Backbone interact. energy: 3.866 local terms energy: -200.764514 where: bonds (distance) C4'-P energy: -41.081 bonds (distance) P-C4' energy: -40.478 flat angles C4'-P-C4' energy: -38.259 flat angles P-C4'-P energy: -37.206 tors. eta vs tors. theta energy: -43.741 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -898.979462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.979462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.260756 (E_RNA) where: Base-Base interactions energy: -645.877 where: short stacking energy: -247.638 Base-Backbone interact. energy: -1.008 local terms energy: -253.375519 where: bonds (distance) C4'-P energy: -46.364 bonds (distance) P-C4' energy: -46.938 flat angles C4'-P-C4' energy: -54.354 flat angles P-C4'-P energy: -39.311 tors. eta vs tors. theta energy: -66.410 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -885.915610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.915610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.631634 (E_RNA) where: Base-Base interactions energy: -610.234 where: short stacking energy: -254.478 Base-Backbone interact. energy: -0.640 local terms energy: -275.757788 where: bonds (distance) C4'-P energy: -51.700 bonds (distance) P-C4' energy: -54.549 flat angles C4'-P-C4' energy: -59.356 flat angles P-C4'-P energy: -38.726 tors. eta vs tors. theta energy: -71.427 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -890.192541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.192541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.135596 (E_RNA) where: Base-Base interactions energy: -623.450 where: short stacking energy: -249.896 Base-Backbone interact. energy: 0.676 local terms energy: -268.362035 where: bonds (distance) C4'-P energy: -50.152 bonds (distance) P-C4' energy: -57.934 flat angles C4'-P-C4' energy: -58.033 flat angles P-C4'-P energy: -32.469 tors. eta vs tors. theta energy: -69.774 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -821.387912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.387912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.735130 (E_RNA) where: Base-Base interactions energy: -593.004 where: short stacking energy: -236.942 Base-Backbone interact. energy: 0.239 local terms energy: -229.970383 where: bonds (distance) C4'-P energy: -43.841 bonds (distance) P-C4' energy: -43.491 flat angles C4'-P-C4' energy: -55.296 flat angles P-C4'-P energy: -30.858 tors. eta vs tors. theta energy: -56.484 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -832.576912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.576912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.000505 (E_RNA) where: Base-Base interactions energy: -600.089 where: short stacking energy: -241.073 Base-Backbone interact. energy: -1.035 local terms energy: -231.876965 where: bonds (distance) C4'-P energy: -43.724 bonds (distance) P-C4' energy: -46.830 flat angles C4'-P-C4' energy: -45.715 flat angles P-C4'-P energy: -33.026 tors. eta vs tors. theta energy: -62.583 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -760.045265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.045265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.410640 (E_RNA) where: Base-Base interactions energy: -541.279 where: short stacking energy: -212.445 Base-Backbone interact. energy: -0.437 local terms energy: -218.694462 where: bonds (distance) C4'-P energy: -41.363 bonds (distance) P-C4' energy: -40.795 flat angles C4'-P-C4' energy: -54.104 flat angles P-C4'-P energy: -28.823 tors. eta vs tors. theta energy: -53.609 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -723.314241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.314241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.911682 (E_RNA) where: Base-Base interactions energy: -512.470 where: short stacking energy: -210.336 Base-Backbone interact. energy: -0.679 local terms energy: -210.763203 where: bonds (distance) C4'-P energy: -30.835 bonds (distance) P-C4' energy: -50.078 flat angles C4'-P-C4' energy: -44.160 flat angles P-C4'-P energy: -38.267 tors. eta vs tors. theta energy: -47.423 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -704.977052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.977052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.491995 (E_RNA) where: Base-Base interactions energy: -505.753 where: short stacking energy: -203.719 Base-Backbone interact. energy: 2.046 local terms energy: -201.784428 where: bonds (distance) C4'-P energy: -34.669 bonds (distance) P-C4' energy: -39.084 flat angles C4'-P-C4' energy: -44.796 flat angles P-C4'-P energy: -34.401 tors. eta vs tors. theta energy: -48.835 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -679.143526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.143526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.744427 (E_RNA) where: Base-Base interactions energy: -502.221 where: short stacking energy: -194.191 Base-Backbone interact. energy: 2.402 local terms energy: -179.925580 where: bonds (distance) C4'-P energy: -30.157 bonds (distance) P-C4' energy: -37.426 flat angles C4'-P-C4' energy: -48.664 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -39.352 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -666.673617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.673617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.236827 (E_RNA) where: Base-Base interactions energy: -486.798 where: short stacking energy: -187.297 Base-Backbone interact. energy: -0.584 local terms energy: -180.854974 where: bonds (distance) C4'-P energy: -32.481 bonds (distance) P-C4' energy: -31.397 flat angles C4'-P-C4' energy: -43.979 flat angles P-C4'-P energy: -27.581 tors. eta vs tors. theta energy: -45.417 Dist. restrs. and SS energy: 1.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -898.294287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.294287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.265608 (E_RNA) where: Base-Base interactions energy: -643.110 where: short stacking energy: -258.475 Base-Backbone interact. energy: -1.007 local terms energy: -255.149058 where: bonds (distance) C4'-P energy: -50.912 bonds (distance) P-C4' energy: -49.596 flat angles C4'-P-C4' energy: -55.808 flat angles P-C4'-P energy: -33.067 tors. eta vs tors. theta energy: -65.766 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -866.766096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.766096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.338592 (E_RNA) where: Base-Base interactions energy: -608.792 where: short stacking energy: -245.055 Base-Backbone interact. energy: -1.914 local terms energy: -256.632843 where: bonds (distance) C4'-P energy: -56.530 bonds (distance) P-C4' energy: -52.892 flat angles C4'-P-C4' energy: -49.535 flat angles P-C4'-P energy: -30.368 tors. eta vs tors. theta energy: -67.308 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -873.996113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.996113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.787777 (E_RNA) where: Base-Base interactions energy: -614.560 where: short stacking energy: -258.935 Base-Backbone interact. energy: -1.121 local terms energy: -259.106698 where: bonds (distance) C4'-P energy: -47.704 bonds (distance) P-C4' energy: -46.612 flat angles C4'-P-C4' energy: -55.656 flat angles P-C4'-P energy: -37.265 tors. eta vs tors. theta energy: -71.870 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -822.907129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.907129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.337991 (E_RNA) where: Base-Base interactions energy: -586.038 where: short stacking energy: -236.269 Base-Backbone interact. energy: -0.883 local terms energy: -236.416925 where: bonds (distance) C4'-P energy: -45.028 bonds (distance) P-C4' energy: -47.393 flat angles C4'-P-C4' energy: -54.054 flat angles P-C4'-P energy: -30.903 tors. eta vs tors. theta energy: -59.039 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -811.012449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.012449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.213101 (E_RNA) where: Base-Base interactions energy: -562.759 where: short stacking energy: -230.968 Base-Backbone interact. energy: -1.189 local terms energy: -248.265353 where: bonds (distance) C4'-P energy: -42.199 bonds (distance) P-C4' energy: -43.593 flat angles C4'-P-C4' energy: -60.549 flat angles P-C4'-P energy: -34.982 tors. eta vs tors. theta energy: -66.942 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -777.358121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.358121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.612741 (E_RNA) where: Base-Base interactions energy: -562.853 where: short stacking energy: -220.920 Base-Backbone interact. energy: 3.936 local terms energy: -218.695223 where: bonds (distance) C4'-P energy: -46.280 bonds (distance) P-C4' energy: -44.853 flat angles C4'-P-C4' energy: -47.816 flat angles P-C4'-P energy: -28.371 tors. eta vs tors. theta energy: -51.376 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -744.611756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.611756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.253973 (E_RNA) where: Base-Base interactions energy: -538.101 where: short stacking energy: -211.605 Base-Backbone interact. energy: -0.620 local terms energy: -206.532923 where: bonds (distance) C4'-P energy: -29.077 bonds (distance) P-C4' energy: -49.023 flat angles C4'-P-C4' energy: -43.203 flat angles P-C4'-P energy: -28.563 tors. eta vs tors. theta energy: -56.668 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -717.315471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.315471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.915845 (E_RNA) where: Base-Base interactions energy: -515.901 where: short stacking energy: -202.051 Base-Backbone interact. energy: -0.605 local terms energy: -203.409991 where: bonds (distance) C4'-P energy: -35.726 bonds (distance) P-C4' energy: -41.227 flat angles C4'-P-C4' energy: -45.425 flat angles P-C4'-P energy: -26.350 tors. eta vs tors. theta energy: -54.681 Dist. restrs. and SS energy: 2.600 (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: 470 Temperature: 1.300000 Total energy: -703.938364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.938364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.273420 (E_RNA) where: Base-Base interactions energy: -511.529 where: short stacking energy: -215.528 Base-Backbone interact. energy: 2.329 local terms energy: -195.073015 where: bonds (distance) C4'-P energy: -33.389 bonds (distance) P-C4' energy: -39.199 flat angles C4'-P-C4' energy: -41.408 flat angles P-C4'-P energy: -31.394 tors. eta vs tors. theta energy: -49.682 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -660.736605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.736605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.696401 (E_RNA) where: Base-Base interactions energy: -477.268 where: short stacking energy: -195.576 Base-Backbone interact. energy: 1.341 local terms energy: -185.769332 where: bonds (distance) C4'-P energy: -28.990 bonds (distance) P-C4' energy: -40.784 flat angles C4'-P-C4' energy: -40.371 flat angles P-C4'-P energy: -30.933 tors. eta vs tors. theta energy: -44.691 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -906.796077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.796077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.154766 (E_RNA) where: Base-Base interactions energy: -646.317 where: short stacking energy: -265.753 Base-Backbone interact. energy: 0.127 local terms energy: -261.965158 where: bonds (distance) C4'-P energy: -51.609 bonds (distance) P-C4' energy: -42.131 flat angles C4'-P-C4' energy: -55.206 flat angles P-C4'-P energy: -39.132 tors. eta vs tors. theta energy: -73.887 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -890.505600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.505600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.218513 (E_RNA) where: Base-Base interactions energy: -612.861 where: short stacking energy: -258.670 Base-Backbone interact. energy: -1.010 local terms energy: -277.347663 where: bonds (distance) C4'-P energy: -48.961 bonds (distance) P-C4' energy: -53.591 flat angles C4'-P-C4' energy: -57.973 flat angles P-C4'-P energy: -43.194 tors. eta vs tors. theta energy: -73.629 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -845.743715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.743715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.693574 (E_RNA) where: Base-Base interactions energy: -589.265 where: short stacking energy: -239.280 Base-Backbone interact. energy: -1.357 local terms energy: -256.071720 where: bonds (distance) C4'-P energy: -52.521 bonds (distance) P-C4' energy: -50.132 flat angles C4'-P-C4' energy: -52.604 flat angles P-C4'-P energy: -35.456 tors. eta vs tors. theta energy: -65.358 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -830.452227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.452227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.400470 (E_RNA) where: Base-Base interactions energy: -599.346 where: short stacking energy: -257.167 Base-Backbone interact. energy: 2.470 local terms energy: -234.524275 where: bonds (distance) C4'-P energy: -48.652 bonds (distance) P-C4' energy: -38.629 flat angles C4'-P-C4' energy: -53.263 flat angles P-C4'-P energy: -31.473 tors. eta vs tors. theta energy: -62.508 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -784.815935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.815935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.153156 (E_RNA) where: Base-Base interactions energy: -557.642 where: short stacking energy: -229.949 Base-Backbone interact. energy: 3.256 local terms energy: -230.767484 where: bonds (distance) C4'-P energy: -34.063 bonds (distance) P-C4' energy: -46.182 flat angles C4'-P-C4' energy: -52.055 flat angles P-C4'-P energy: -35.355 tors. eta vs tors. theta energy: -63.113 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -757.696782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.696782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.203106 (E_RNA) where: Base-Base interactions energy: -548.331 where: short stacking energy: -234.438 Base-Backbone interact. energy: -0.823 local terms energy: -209.048947 where: bonds (distance) C4'-P energy: -37.411 bonds (distance) P-C4' energy: -34.944 flat angles C4'-P-C4' energy: -47.039 flat angles P-C4'-P energy: -29.846 tors. eta vs tors. theta energy: -59.808 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -747.681957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.681957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.694952 (E_RNA) where: Base-Base interactions energy: -515.634 where: short stacking energy: -209.204 Base-Backbone interact. energy: -0.641 local terms energy: -232.419090 where: bonds (distance) C4'-P energy: -39.940 bonds (distance) P-C4' energy: -48.881 flat angles C4'-P-C4' energy: -53.034 flat angles P-C4'-P energy: -36.273 tors. eta vs tors. theta energy: -54.291 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -744.539667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.539667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.295420 (E_RNA) where: Base-Base interactions energy: -539.921 where: short stacking energy: -210.204 Base-Backbone interact. energy: -0.369 local terms energy: -205.005387 where: bonds (distance) C4'-P energy: -45.400 bonds (distance) P-C4' energy: -29.922 flat angles C4'-P-C4' energy: -39.958 flat angles P-C4'-P energy: -29.178 tors. eta vs tors. theta energy: -60.547 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -682.319340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.319340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.829195 (E_RNA) where: Base-Base interactions energy: -503.501 where: short stacking energy: -194.537 Base-Backbone interact. energy: -0.813 local terms energy: -178.514517 where: bonds (distance) C4'-P energy: -29.889 bonds (distance) P-C4' energy: -38.543 flat angles C4'-P-C4' energy: -46.009 flat angles P-C4'-P energy: -26.570 tors. eta vs tors. theta energy: -37.503 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -703.149340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.149340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.363081 (E_RNA) where: Base-Base interactions energy: -498.489 where: short stacking energy: -199.901 Base-Backbone interact. energy: -1.088 local terms energy: -204.785800 where: bonds (distance) C4'-P energy: -38.714 bonds (distance) P-C4' energy: -32.579 flat angles C4'-P-C4' energy: -55.380 flat angles P-C4'-P energy: -28.575 tors. eta vs tors. theta energy: -49.538 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -910.424585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.424585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.418362 (E_RNA) where: Base-Base interactions energy: -652.917 where: short stacking energy: -256.402 Base-Backbone interact. energy: -2.024 local terms energy: -256.477243 where: bonds (distance) C4'-P energy: -52.919 bonds (distance) P-C4' energy: -51.099 flat angles C4'-P-C4' energy: -52.375 flat angles P-C4'-P energy: -34.718 tors. eta vs tors. theta energy: -65.367 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -868.189512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.189512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.958011 (E_RNA) where: Base-Base interactions energy: -605.594 where: short stacking energy: -266.273 Base-Backbone interact. energy: -0.633 local terms energy: -263.730897 where: bonds (distance) C4'-P energy: -49.148 bonds (distance) P-C4' energy: -47.626 flat angles C4'-P-C4' energy: -54.441 flat angles P-C4'-P energy: -38.397 tors. eta vs tors. theta energy: -74.118 Dist. restrs. and SS energy: 1.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -844.658336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.658336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.525092 (E_RNA) where: Base-Base interactions energy: -592.738 where: short stacking energy: -245.438 Base-Backbone interact. energy: -1.172 local terms energy: -251.615167 where: bonds (distance) C4'-P energy: -52.010 bonds (distance) P-C4' energy: -51.012 flat angles C4'-P-C4' energy: -49.272 flat angles P-C4'-P energy: -33.871 tors. eta vs tors. theta energy: -65.450 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -805.873388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.873388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.978472 (E_RNA) where: Base-Base interactions energy: -555.882 where: short stacking energy: -216.069 Base-Backbone interact. energy: -2.729 local terms energy: -248.366917 where: bonds (distance) C4'-P energy: -48.299 bonds (distance) P-C4' energy: -53.187 flat angles C4'-P-C4' energy: -56.810 flat angles P-C4'-P energy: -39.359 tors. eta vs tors. theta energy: -50.713 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -768.023866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.023866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.043763 (E_RNA) where: Base-Base interactions energy: -548.518 where: short stacking energy: -224.561 Base-Backbone interact. energy: 1.680 local terms energy: -222.205848 where: bonds (distance) C4'-P energy: -45.433 bonds (distance) P-C4' energy: -46.165 flat angles C4'-P-C4' energy: -44.645 flat angles P-C4'-P energy: -32.291 tors. eta vs tors. theta energy: -53.672 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -768.944959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.944959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.319368 (E_RNA) where: Base-Base interactions energy: -541.539 where: short stacking energy: -224.766 Base-Backbone interact. energy: 1.408 local terms energy: -229.187813 where: bonds (distance) C4'-P energy: -44.241 bonds (distance) P-C4' energy: -44.156 flat angles C4'-P-C4' energy: -50.008 flat angles P-C4'-P energy: -41.089 tors. eta vs tors. theta energy: -49.693 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -742.113825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.113825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.920135 (E_RNA) where: Base-Base interactions energy: -525.308 where: short stacking energy: -210.562 Base-Backbone interact. energy: -0.176 local terms energy: -217.436045 where: bonds (distance) C4'-P energy: -33.592 bonds (distance) P-C4' energy: -41.326 flat angles C4'-P-C4' energy: -51.761 flat angles P-C4'-P energy: -34.445 tors. eta vs tors. theta energy: -56.312 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -691.624824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.624824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.168428 (E_RNA) where: Base-Base interactions energy: -492.851 where: short stacking energy: -197.376 Base-Backbone interact. energy: -0.165 local terms energy: -199.152121 where: bonds (distance) C4'-P energy: -35.725 bonds (distance) P-C4' energy: -41.906 flat angles C4'-P-C4' energy: -43.669 flat angles P-C4'-P energy: -32.016 tors. eta vs tors. theta energy: -45.836 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -725.256346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.256346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.547489 (E_RNA) where: Base-Base interactions energy: -519.228 where: short stacking energy: -225.116 Base-Backbone interact. energy: -1.546 local terms energy: -204.773391 where: bonds (distance) C4'-P energy: -39.814 bonds (distance) P-C4' energy: -44.228 flat angles C4'-P-C4' energy: -40.690 flat angles P-C4'-P energy: -26.486 tors. eta vs tors. theta energy: -53.555 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -719.515227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.515227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.016842 (E_RNA) where: Base-Base interactions energy: -519.688 where: short stacking energy: -207.402 Base-Backbone interact. energy: -0.089 local terms energy: -200.239294 where: bonds (distance) C4'-P energy: -40.070 bonds (distance) P-C4' energy: -33.369 flat angles C4'-P-C4' energy: -38.051 flat angles P-C4'-P energy: -35.336 tors. eta vs tors. theta energy: -53.413 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -911.587147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.587147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.809491 (E_RNA) where: Base-Base interactions energy: -664.364 where: short stacking energy: -270.005 Base-Backbone interact. energy: 2.648 local terms energy: -251.093573 where: bonds (distance) C4'-P energy: -47.064 bonds (distance) P-C4' energy: -45.006 flat angles C4'-P-C4' energy: -52.327 flat angles P-C4'-P energy: -40.430 tors. eta vs tors. theta energy: -66.266 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -874.744308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.744308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.448304 (E_RNA) where: Base-Base interactions energy: -618.819 where: short stacking energy: -261.924 Base-Backbone interact. energy: -1.187 local terms energy: -255.442728 where: bonds (distance) C4'-P energy: -48.180 bonds (distance) P-C4' energy: -50.747 flat angles C4'-P-C4' energy: -56.291 flat angles P-C4'-P energy: -33.656 tors. eta vs tors. theta energy: -66.569 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -849.081111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.081111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.239408 (E_RNA) where: Base-Base interactions energy: -596.230 where: short stacking energy: -235.916 Base-Backbone interact. energy: -0.964 local terms energy: -254.045724 where: bonds (distance) C4'-P energy: -44.304 bonds (distance) P-C4' energy: -52.136 flat angles C4'-P-C4' energy: -53.703 flat angles P-C4'-P energy: -41.240 tors. eta vs tors. theta energy: -62.662 Dist. restrs. and SS energy: 2.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -819.038926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.038926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.866066 (E_RNA) where: Base-Base interactions energy: -582.747 where: short stacking energy: -242.796 Base-Backbone interact. energy: -0.225 local terms energy: -236.893799 where: bonds (distance) C4'-P energy: -45.857 bonds (distance) P-C4' energy: -40.035 flat angles C4'-P-C4' energy: -54.005 flat angles P-C4'-P energy: -36.859 tors. eta vs tors. theta energy: -60.138 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -806.721030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.721030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.075328 (E_RNA) where: Base-Base interactions energy: -575.171 where: short stacking energy: -227.641 Base-Backbone interact. energy: -1.831 local terms energy: -231.073288 where: bonds (distance) C4'-P energy: -41.086 bonds (distance) P-C4' energy: -51.016 flat angles C4'-P-C4' energy: -44.492 flat angles P-C4'-P energy: -33.000 tors. eta vs tors. theta energy: -61.479 Dist. restrs. and SS energy: 1.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -769.023431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.023431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.158093 (E_RNA) where: Base-Base interactions energy: -539.669 where: short stacking energy: -221.101 Base-Backbone interact. energy: -0.724 local terms energy: -230.765196 where: bonds (distance) C4'-P energy: -45.033 bonds (distance) P-C4' energy: -50.007 flat angles C4'-P-C4' energy: -46.339 flat angles P-C4'-P energy: -28.575 tors. eta vs tors. theta energy: -60.812 Dist. restrs. and SS energy: 2.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -762.323221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.323221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.636270 (E_RNA) where: Base-Base interactions energy: -554.975 where: short stacking energy: -237.889 Base-Backbone interact. energy: 0.914 local terms energy: -208.575193 where: bonds (distance) C4'-P energy: -43.454 bonds (distance) P-C4' energy: -39.743 flat angles C4'-P-C4' energy: -38.681 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -62.499 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -719.656898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.656898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.308002 (E_RNA) where: Base-Base interactions energy: -533.571 where: short stacking energy: -212.062 Base-Backbone interact. energy: -1.120 local terms energy: -185.617612 where: bonds (distance) C4'-P energy: -29.581 bonds (distance) P-C4' energy: -30.956 flat angles C4'-P-C4' energy: -45.895 flat angles P-C4'-P energy: -27.940 tors. eta vs tors. theta energy: -51.246 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -698.261216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.261216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.264669 (E_RNA) where: Base-Base interactions energy: -492.236 where: short stacking energy: -197.003 Base-Backbone interact. energy: 0.074 local terms energy: -207.102771 where: bonds (distance) C4'-P energy: -44.461 bonds (distance) P-C4' energy: -39.641 flat angles C4'-P-C4' energy: -39.022 flat angles P-C4'-P energy: -33.531 tors. eta vs tors. theta energy: -50.448 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -682.868421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.868421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.428355 (E_RNA) where: Base-Base interactions energy: -493.592 where: short stacking energy: -201.905 Base-Backbone interact. energy: -1.498 local terms energy: -188.338471 where: bonds (distance) C4'-P energy: -30.275 bonds (distance) P-C4' energy: -40.416 flat angles C4'-P-C4' energy: -52.634 flat angles P-C4'-P energy: -28.265 tors. eta vs tors. theta energy: -36.749 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -907.156199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.156199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.701416 (E_RNA) where: Base-Base interactions energy: -637.231 where: short stacking energy: -259.602 Base-Backbone interact. energy: -1.123 local terms energy: -269.347851 where: bonds (distance) C4'-P energy: -51.899 bonds (distance) P-C4' energy: -48.191 flat angles C4'-P-C4' energy: -58.390 flat angles P-C4'-P energy: -39.976 tors. eta vs tors. theta energy: -70.892 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -878.288617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.288617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.682858 (E_RNA) where: Base-Base interactions energy: -633.448 where: short stacking energy: -251.358 Base-Backbone interact. energy: -0.605 local terms energy: -245.629458 where: bonds (distance) C4'-P energy: -42.989 bonds (distance) P-C4' energy: -51.572 flat angles C4'-P-C4' energy: -52.876 flat angles P-C4'-P energy: -37.029 tors. eta vs tors. theta energy: -61.163 Dist. restrs. and SS energy: 1.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -823.025336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.025336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.586500 (E_RNA) where: Base-Base interactions energy: -575.354 where: short stacking energy: -237.678 Base-Backbone interact. energy: -0.232 local terms energy: -247.999695 where: bonds (distance) C4'-P energy: -53.107 bonds (distance) P-C4' energy: -45.597 flat angles C4'-P-C4' energy: -58.667 flat angles P-C4'-P energy: -34.913 tors. eta vs tors. theta energy: -55.716 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -819.786129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.786129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.982505 (E_RNA) where: Base-Base interactions energy: -581.277 where: short stacking energy: -233.775 Base-Backbone interact. energy: 0.025 local terms energy: -239.731176 where: bonds (distance) C4'-P energy: -49.492 bonds (distance) P-C4' energy: -40.524 flat angles C4'-P-C4' energy: -50.249 flat angles P-C4'-P energy: -33.867 tors. eta vs tors. theta energy: -65.600 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -794.469271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.469271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.512866 (E_RNA) where: Base-Base interactions energy: -570.164 where: short stacking energy: -223.327 Base-Backbone interact. energy: -1.364 local terms energy: -223.985063 where: bonds (distance) C4'-P energy: -39.476 bonds (distance) P-C4' energy: -48.036 flat angles C4'-P-C4' energy: -51.987 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -61.406 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -787.667065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.667065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.339758 (E_RNA) where: Base-Base interactions energy: -572.364 where: short stacking energy: -231.668 Base-Backbone interact. energy: -0.129 local terms energy: -215.846119 where: bonds (distance) C4'-P energy: -42.604 bonds (distance) P-C4' energy: -44.923 flat angles C4'-P-C4' energy: -48.440 flat angles P-C4'-P energy: -26.711 tors. eta vs tors. theta energy: -53.168 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -792.793081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.793081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.966952 (E_RNA) where: Base-Base interactions energy: -560.068 where: short stacking energy: -224.447 Base-Backbone interact. energy: -1.442 local terms energy: -231.456965 where: bonds (distance) C4'-P energy: -44.529 bonds (distance) P-C4' energy: -42.713 flat angles C4'-P-C4' energy: -50.619 flat angles P-C4'-P energy: -38.361 tors. eta vs tors. theta energy: -55.235 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -726.457071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.457071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.125307 (E_RNA) where: Base-Base interactions energy: -510.806 where: short stacking energy: -206.014 Base-Backbone interact. energy: 5.417 local terms energy: -221.736803 where: bonds (distance) C4'-P energy: -41.523 bonds (distance) P-C4' energy: -48.239 flat angles C4'-P-C4' energy: -52.009 flat angles P-C4'-P energy: -35.067 tors. eta vs tors. theta energy: -44.899 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -677.761170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.761170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.313211 (E_RNA) where: Base-Base interactions energy: -487.767 where: short stacking energy: -181.767 Base-Backbone interact. energy: 0.044 local terms energy: -190.589940 where: bonds (distance) C4'-P energy: -39.591 bonds (distance) P-C4' energy: -37.138 flat angles C4'-P-C4' energy: -46.639 flat angles P-C4'-P energy: -28.054 tors. eta vs tors. theta energy: -39.168 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -694.716145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.716145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.185835 (E_RNA) where: Base-Base interactions energy: -491.052 where: short stacking energy: -186.682 Base-Backbone interact. energy: -1.247 local terms energy: -202.887100 where: bonds (distance) C4'-P energy: -48.254 bonds (distance) P-C4' energy: -44.143 flat angles C4'-P-C4' energy: -37.603 flat angles P-C4'-P energy: -32.140 tors. eta vs tors. theta energy: -40.748 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -902.768211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.768211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.897596 (E_RNA) where: Base-Base interactions energy: -631.551 where: short stacking energy: -271.060 Base-Backbone interact. energy: -2.368 local terms energy: -268.978471 where: bonds (distance) C4'-P energy: -46.131 bonds (distance) P-C4' energy: -50.524 flat angles C4'-P-C4' energy: -56.725 flat angles P-C4'-P energy: -39.741 tors. eta vs tors. theta energy: -75.857 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -892.101846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.101846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.903858 (E_RNA) where: Base-Base interactions energy: -643.055 where: short stacking energy: -254.797 Base-Backbone interact. energy: -2.938 local terms energy: -246.910518 where: bonds (distance) C4'-P energy: -43.962 bonds (distance) P-C4' energy: -43.366 flat angles C4'-P-C4' energy: -54.435 flat angles P-C4'-P energy: -37.083 tors. eta vs tors. theta energy: -68.064 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -834.357614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.357614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.331259 (E_RNA) where: Base-Base interactions energy: -588.540 where: short stacking energy: -259.263 Base-Backbone interact. energy: -0.299 local terms energy: -246.492090 where: bonds (distance) C4'-P energy: -42.581 bonds (distance) P-C4' energy: -41.597 flat angles C4'-P-C4' energy: -58.548 flat angles P-C4'-P energy: -40.815 tors. eta vs tors. theta energy: -62.951 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -826.057481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.057481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.358407 (E_RNA) where: Base-Base interactions energy: -581.334 where: short stacking energy: -236.236 Base-Backbone interact. energy: -0.750 local terms energy: -245.274390 where: bonds (distance) C4'-P energy: -42.294 bonds (distance) P-C4' energy: -52.165 flat angles C4'-P-C4' energy: -52.739 flat angles P-C4'-P energy: -30.812 tors. eta vs tors. theta energy: -67.265 Dist. restrs. and SS energy: 1.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -780.527206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.527206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.689761 (E_RNA) where: Base-Base interactions energy: -563.490 where: short stacking energy: -232.083 Base-Backbone interact. energy: 2.494 local terms energy: -220.693130 where: bonds (distance) C4'-P energy: -40.468 bonds (distance) P-C4' energy: -42.090 flat angles C4'-P-C4' energy: -44.221 flat angles P-C4'-P energy: -36.251 tors. eta vs tors. theta energy: -57.663 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -754.797567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.797567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.814436 (E_RNA) where: Base-Base interactions energy: -559.696 where: short stacking energy: -209.586 Base-Backbone interact. energy: -2.036 local terms energy: -195.082612 where: bonds (distance) C4'-P energy: -35.596 bonds (distance) P-C4' energy: -38.948 flat angles C4'-P-C4' energy: -38.237 flat angles P-C4'-P energy: -28.815 tors. eta vs tors. theta energy: -53.486 Dist. restrs. and SS energy: 2.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -741.260763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.260763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.763414 (E_RNA) where: Base-Base interactions energy: -532.992 where: short stacking energy: -209.479 Base-Backbone interact. energy: -2.294 local terms energy: -207.476696 where: bonds (distance) C4'-P energy: -40.152 bonds (distance) P-C4' energy: -36.194 flat angles C4'-P-C4' energy: -43.657 flat angles P-C4'-P energy: -36.032 tors. eta vs tors. theta energy: -51.442 Dist. restrs. and SS energy: 1.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -704.474175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.474175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.665453 (E_RNA) where: Base-Base interactions energy: -513.749 where: short stacking energy: -195.503 Base-Backbone interact. energy: -1.132 local terms energy: -189.784033 where: bonds (distance) C4'-P energy: -39.373 bonds (distance) P-C4' energy: -41.862 flat angles C4'-P-C4' energy: -39.335 flat angles P-C4'-P energy: -26.759 tors. eta vs tors. theta energy: -42.455 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -686.245245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.245245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.350438 (E_RNA) where: Base-Base interactions energy: -486.391 where: short stacking energy: -189.400 Base-Backbone interact. energy: -0.673 local terms energy: -201.287120 where: bonds (distance) C4'-P energy: -44.881 bonds (distance) P-C4' energy: -42.637 flat angles C4'-P-C4' energy: -42.303 flat angles P-C4'-P energy: -28.398 tors. eta vs tors. theta energy: -43.069 Dist. restrs. and SS energy: 2.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -697.221562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.221562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.478041 (E_RNA) where: Base-Base interactions energy: -509.845 where: short stacking energy: -200.951 Base-Backbone interact. energy: -0.421 local terms energy: -187.211900 where: bonds (distance) C4'-P energy: -34.177 bonds (distance) P-C4' energy: -31.407 flat angles C4'-P-C4' energy: -44.032 flat angles P-C4'-P energy: -32.996 tors. eta vs tors. theta energy: -44.599 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -921.975088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.975088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.064979 (E_RNA) where: Base-Base interactions energy: -660.449 where: short stacking energy: -280.957 Base-Backbone interact. energy: -0.543 local terms energy: -262.072711 where: bonds (distance) C4'-P energy: -45.260 bonds (distance) P-C4' energy: -49.978 flat angles C4'-P-C4' energy: -58.693 flat angles P-C4'-P energy: -36.362 tors. eta vs tors. theta energy: -71.778 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -874.800966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.800966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.973815 (E_RNA) where: Base-Base interactions energy: -617.689 where: short stacking energy: -244.903 Base-Backbone interact. energy: -0.032 local terms energy: -257.252669 where: bonds (distance) C4'-P energy: -47.696 bonds (distance) P-C4' energy: -55.706 flat angles C4'-P-C4' energy: -53.040 flat angles P-C4'-P energy: -34.423 tors. eta vs tors. theta energy: -66.388 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -839.452040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.452040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.895471 (E_RNA) where: Base-Base interactions energy: -585.705 where: short stacking energy: -257.355 Base-Backbone interact. energy: -0.267 local terms energy: -254.922965 where: bonds (distance) C4'-P energy: -45.421 bonds (distance) P-C4' energy: -50.691 flat angles C4'-P-C4' energy: -50.990 flat angles P-C4'-P energy: -36.808 tors. eta vs tors. theta energy: -71.012 Dist. restrs. and SS energy: 1.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -817.959284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.959284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.300200 (E_RNA) where: Base-Base interactions energy: -577.989 where: short stacking energy: -241.019 Base-Backbone interact. energy: -0.855 local terms energy: -239.456880 where: bonds (distance) C4'-P energy: -44.921 bonds (distance) P-C4' energy: -41.744 flat angles C4'-P-C4' energy: -54.009 flat angles P-C4'-P energy: -40.419 tors. eta vs tors. theta energy: -58.364 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -801.583226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.583226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.304849 (E_RNA) where: Base-Base interactions energy: -555.966 where: short stacking energy: -235.451 Base-Backbone interact. energy: -0.705 local terms energy: -245.634094 where: bonds (distance) C4'-P energy: -45.323 bonds (distance) P-C4' energy: -51.513 flat angles C4'-P-C4' energy: -56.308 flat angles P-C4'-P energy: -29.084 tors. eta vs tors. theta energy: -63.406 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -778.085529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.085529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.296745 (E_RNA) where: Base-Base interactions energy: -557.768 where: short stacking energy: -218.991 Base-Backbone interact. energy: 0.665 local terms energy: -222.194481 where: bonds (distance) C4'-P energy: -43.524 bonds (distance) P-C4' energy: -43.386 flat angles C4'-P-C4' energy: -45.627 flat angles P-C4'-P energy: -35.367 tors. eta vs tors. theta energy: -54.290 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -762.407930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.407930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.737736 (E_RNA) where: Base-Base interactions energy: -556.101 where: short stacking energy: -230.683 Base-Backbone interact. energy: -0.391 local terms energy: -206.245964 where: bonds (distance) C4'-P energy: -45.375 bonds (distance) P-C4' energy: -37.756 flat angles C4'-P-C4' energy: -38.708 flat angles P-C4'-P energy: -28.476 tors. eta vs tors. theta energy: -55.930 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -697.497841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.497841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.957225 (E_RNA) where: Base-Base interactions energy: -490.033 where: short stacking energy: -204.370 Base-Backbone interact. energy: -0.793 local terms energy: -208.131579 where: bonds (distance) C4'-P energy: -42.911 bonds (distance) P-C4' energy: -45.931 flat angles C4'-P-C4' energy: -46.855 flat angles P-C4'-P energy: -26.867 tors. eta vs tors. theta energy: -45.567 Dist. restrs. and SS energy: 1.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -705.572470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.572470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.020897 (E_RNA) where: Base-Base interactions energy: -505.160 where: short stacking energy: -209.114 Base-Backbone interact. energy: -0.863 local terms energy: -199.998112 where: bonds (distance) C4'-P energy: -41.520 bonds (distance) P-C4' energy: -32.972 flat angles C4'-P-C4' energy: -48.100 flat angles P-C4'-P energy: -28.745 tors. eta vs tors. theta energy: -48.660 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -670.838722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.838722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.245015 (E_RNA) where: Base-Base interactions energy: -486.257 where: short stacking energy: -185.353 Base-Backbone interact. energy: 1.938 local terms energy: -186.926110 where: bonds (distance) C4'-P energy: -28.126 bonds (distance) P-C4' energy: -46.333 flat angles C4'-P-C4' energy: -48.018 flat angles P-C4'-P energy: -29.799 tors. eta vs tors. theta energy: -34.650 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -900.669479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.669479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.512436 (E_RNA) where: Base-Base interactions energy: -632.066 where: short stacking energy: -264.264 Base-Backbone interact. energy: -1.581 local terms energy: -267.865174 where: bonds (distance) C4'-P energy: -56.009 bonds (distance) P-C4' energy: -51.115 flat angles C4'-P-C4' energy: -59.527 flat angles P-C4'-P energy: -38.906 tors. eta vs tors. theta energy: -62.309 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -895.186727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.186727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.834311 (E_RNA) where: Base-Base interactions energy: -646.423 where: short stacking energy: -258.288 Base-Backbone interact. energy: -1.168 local terms energy: -248.242906 where: bonds (distance) C4'-P energy: -53.623 bonds (distance) P-C4' energy: -48.362 flat angles C4'-P-C4' energy: -47.527 flat angles P-C4'-P energy: -38.225 tors. eta vs tors. theta energy: -60.506 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -834.012469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.012469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.627304 (E_RNA) where: Base-Base interactions energy: -580.098 where: short stacking energy: -235.695 Base-Backbone interact. energy: -1.880 local terms energy: -252.649228 where: bonds (distance) C4'-P energy: -47.013 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -56.434 flat angles P-C4'-P energy: -39.015 tors. eta vs tors. theta energy: -62.502 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -809.614801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.614801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.904805 (E_RNA) where: Base-Base interactions energy: -577.544 where: short stacking energy: -241.147 Base-Backbone interact. energy: -1.383 local terms energy: -230.978731 where: bonds (distance) C4'-P energy: -45.235 bonds (distance) P-C4' energy: -51.844 flat angles C4'-P-C4' energy: -48.863 flat angles P-C4'-P energy: -24.856 tors. eta vs tors. theta energy: -60.181 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -791.854451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.854451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.577116 (E_RNA) where: Base-Base interactions energy: -566.588 where: short stacking energy: -232.763 Base-Backbone interact. energy: -1.582 local terms energy: -225.406584 where: bonds (distance) C4'-P energy: -37.769 bonds (distance) P-C4' energy: -48.895 flat angles C4'-P-C4' energy: -41.829 flat angles P-C4'-P energy: -33.772 tors. eta vs tors. theta energy: -63.141 Dist. restrs. and SS energy: 1.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -766.139893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.139893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.733676 (E_RNA) where: Base-Base interactions energy: -549.872 where: short stacking energy: -226.232 Base-Backbone interact. energy: 0.056 local terms energy: -216.917530 where: bonds (distance) C4'-P energy: -41.103 bonds (distance) P-C4' energy: -42.954 flat angles C4'-P-C4' energy: -49.046 flat angles P-C4'-P energy: -27.361 tors. eta vs tors. theta energy: -56.454 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -737.750062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.750062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.474737 (E_RNA) where: Base-Base interactions energy: -525.892 where: short stacking energy: -206.643 Base-Backbone interact. energy: -0.894 local terms energy: -211.688370 where: bonds (distance) C4'-P energy: -33.096 bonds (distance) P-C4' energy: -46.727 flat angles C4'-P-C4' energy: -46.960 flat angles P-C4'-P energy: -32.696 tors. eta vs tors. theta energy: -52.210 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -697.979833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.979833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.717356 (E_RNA) where: Base-Base interactions energy: -498.225 where: short stacking energy: -215.267 Base-Backbone interact. energy: -0.936 local terms energy: -199.556595 where: bonds (distance) C4'-P energy: -33.029 bonds (distance) P-C4' energy: -39.141 flat angles C4'-P-C4' energy: -43.517 flat angles P-C4'-P energy: -31.533 tors. eta vs tors. theta energy: -52.336 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -689.562325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.562325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.599020 (E_RNA) where: Base-Base interactions energy: -491.542 where: short stacking energy: -207.955 Base-Backbone interact. energy: -0.245 local terms energy: -199.811320 where: bonds (distance) C4'-P energy: -34.708 bonds (distance) P-C4' energy: -49.121 flat angles C4'-P-C4' energy: -39.340 flat angles P-C4'-P energy: -32.297 tors. eta vs tors. theta energy: -44.345 Dist. restrs. and SS energy: 2.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -649.670508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.670508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.302304 (E_RNA) where: Base-Base interactions energy: -477.102 where: short stacking energy: -198.459 Base-Backbone interact. energy: -2.135 local terms energy: -171.065831 where: bonds (distance) C4'-P energy: -28.220 bonds (distance) P-C4' energy: -29.659 flat angles C4'-P-C4' energy: -37.219 flat angles P-C4'-P energy: -25.762 tors. eta vs tors. theta energy: -50.206 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -910.390025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.390025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.891904 (E_RNA) where: Base-Base interactions energy: -646.887 where: short stacking energy: -251.988 Base-Backbone interact. energy: -0.315 local terms energy: -263.689438 where: bonds (distance) C4'-P energy: -52.810 bonds (distance) P-C4' energy: -53.021 flat angles C4'-P-C4' energy: -60.511 flat angles P-C4'-P energy: -36.314 tors. eta vs tors. theta energy: -61.032 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -903.491588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.491588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.478390 (E_RNA) where: Base-Base interactions energy: -635.859 where: short stacking energy: -268.617 Base-Backbone interact. energy: 0.086 local terms energy: -268.705085 where: bonds (distance) C4'-P energy: -50.021 bonds (distance) P-C4' energy: -47.239 flat angles C4'-P-C4' energy: -53.017 flat angles P-C4'-P energy: -44.054 tors. eta vs tors. theta energy: -74.375 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -851.776357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.776357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.327036 (E_RNA) where: Base-Base interactions energy: -600.727 where: short stacking energy: -243.797 Base-Backbone interact. energy: 0.259 local terms energy: -251.859954 where: bonds (distance) C4'-P energy: -54.694 bonds (distance) P-C4' energy: -44.258 flat angles C4'-P-C4' energy: -49.283 flat angles P-C4'-P energy: -41.887 tors. eta vs tors. theta energy: -61.738 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -823.384978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.384978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.774850 (E_RNA) where: Base-Base interactions energy: -590.383 where: short stacking energy: -246.315 Base-Backbone interact. energy: -0.309 local terms energy: -233.082658 where: bonds (distance) C4'-P energy: -40.916 bonds (distance) P-C4' energy: -36.801 flat angles C4'-P-C4' energy: -52.134 flat angles P-C4'-P energy: -35.905 tors. eta vs tors. theta energy: -67.327 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -833.580378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.580378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.422632 (E_RNA) where: Base-Base interactions energy: -592.032 where: short stacking energy: -238.121 Base-Backbone interact. energy: -0.125 local terms energy: -242.265097 where: bonds (distance) C4'-P energy: -47.634 bonds (distance) P-C4' energy: -47.193 flat angles C4'-P-C4' energy: -53.097 flat angles P-C4'-P energy: -36.594 tors. eta vs tors. theta energy: -57.747 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -745.605640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.605640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.798891 (E_RNA) where: Base-Base interactions energy: -540.816 where: short stacking energy: -210.156 Base-Backbone interact. energy: 0.348 local terms energy: -205.331017 where: bonds (distance) C4'-P energy: -35.147 bonds (distance) P-C4' energy: -42.583 flat angles C4'-P-C4' energy: -46.929 flat angles P-C4'-P energy: -29.570 tors. eta vs tors. theta energy: -51.103 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -745.551173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.551173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.142055 (E_RNA) where: Base-Base interactions energy: -529.342 where: short stacking energy: -224.410 Base-Backbone interact. energy: 1.145 local terms energy: -217.945612 where: bonds (distance) C4'-P energy: -47.040 bonds (distance) P-C4' energy: -35.815 flat angles C4'-P-C4' energy: -50.807 flat angles P-C4'-P energy: -28.476 tors. eta vs tors. theta energy: -55.808 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -703.285869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.285869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.708765 (E_RNA) where: Base-Base interactions energy: -511.931 where: short stacking energy: -194.010 Base-Backbone interact. energy: -0.853 local terms energy: -190.924348 where: bonds (distance) C4'-P energy: -32.465 bonds (distance) P-C4' energy: -37.276 flat angles C4'-P-C4' energy: -46.741 flat angles P-C4'-P energy: -32.973 tors. eta vs tors. theta energy: -41.470 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -712.298433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.298433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.571590 (E_RNA) where: Base-Base interactions energy: -517.806 where: short stacking energy: -215.800 Base-Backbone interact. energy: -0.373 local terms energy: -194.392703 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -41.498 flat angles C4'-P-C4' energy: -40.847 flat angles P-C4'-P energy: -29.770 tors. eta vs tors. theta energy: -54.483 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -665.276184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.276184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.171234 (E_RNA) where: Base-Base interactions energy: -485.084 where: short stacking energy: -201.439 Base-Backbone interact. energy: -1.286 local terms energy: -179.801027 where: bonds (distance) C4'-P energy: -27.029 bonds (distance) P-C4' energy: -38.751 flat angles C4'-P-C4' energy: -37.004 flat angles P-C4'-P energy: -30.793 tors. eta vs tors. theta energy: -46.223 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -916.720921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.720921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.162712 (E_RNA) where: Base-Base interactions energy: -665.780 where: short stacking energy: -263.763 Base-Backbone interact. energy: -1.504 local terms energy: -249.878929 where: bonds (distance) C4'-P energy: -54.051 bonds (distance) P-C4' energy: -51.449 flat angles C4'-P-C4' energy: -51.828 flat angles P-C4'-P energy: -28.847 tors. eta vs tors. theta energy: -63.704 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -883.540337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.540337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.777523 (E_RNA) where: Base-Base interactions energy: -626.431 where: short stacking energy: -253.372 Base-Backbone interact. energy: -2.404 local terms energy: -255.942190 where: bonds (distance) C4'-P energy: -51.383 bonds (distance) P-C4' energy: -49.816 flat angles C4'-P-C4' energy: -51.773 flat angles P-C4'-P energy: -34.358 tors. eta vs tors. theta energy: -68.612 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -832.246950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.246950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.988550 (E_RNA) where: Base-Base interactions energy: -586.456 where: short stacking energy: -221.606 Base-Backbone interact. energy: -1.075 local terms energy: -245.457655 where: bonds (distance) C4'-P energy: -45.310 bonds (distance) P-C4' energy: -50.392 flat angles C4'-P-C4' energy: -49.340 flat angles P-C4'-P energy: -38.860 tors. eta vs tors. theta energy: -61.555 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -841.326136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.326136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.037401 (E_RNA) where: Base-Base interactions energy: -584.363 where: short stacking energy: -250.526 Base-Backbone interact. energy: 1.736 local terms energy: -259.410929 where: bonds (distance) C4'-P energy: -48.694 bonds (distance) P-C4' energy: -48.715 flat angles C4'-P-C4' energy: -55.119 flat angles P-C4'-P energy: -40.118 tors. eta vs tors. theta energy: -66.765 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -802.180838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.180838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.658824 (E_RNA) where: Base-Base interactions energy: -579.507 where: short stacking energy: -238.854 Base-Backbone interact. energy: 3.417 local terms energy: -227.568538 where: bonds (distance) C4'-P energy: -46.440 bonds (distance) P-C4' energy: -35.717 flat angles C4'-P-C4' energy: -50.543 flat angles P-C4'-P energy: -33.800 tors. eta vs tors. theta energy: -61.068 Dist. restrs. and SS energy: 1.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -775.936729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.936729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.518190 (E_RNA) where: Base-Base interactions energy: -555.257 where: short stacking energy: -233.063 Base-Backbone interact. energy: -0.378 local terms energy: -220.883321 where: bonds (distance) C4'-P energy: -36.475 bonds (distance) P-C4' energy: -42.990 flat angles C4'-P-C4' energy: -52.034 flat angles P-C4'-P energy: -30.916 tors. eta vs tors. theta energy: -58.470 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -738.823233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.823233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.310136 (E_RNA) where: Base-Base interactions energy: -518.979 where: short stacking energy: -212.872 Base-Backbone interact. energy: -0.173 local terms energy: -220.157795 where: bonds (distance) C4'-P energy: -41.320 bonds (distance) P-C4' energy: -50.341 flat angles C4'-P-C4' energy: -48.445 flat angles P-C4'-P energy: -29.524 tors. eta vs tors. theta energy: -50.528 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -708.933683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.933683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.160109 (E_RNA) where: Base-Base interactions energy: -515.089 where: short stacking energy: -202.639 Base-Backbone interact. energy: 0.601 local terms energy: -194.671473 where: bonds (distance) C4'-P energy: -37.210 bonds (distance) P-C4' energy: -51.174 flat angles C4'-P-C4' energy: -38.705 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -44.392 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -745.954411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.954411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.725769 (E_RNA) where: Base-Base interactions energy: -527.959 where: short stacking energy: -210.724 Base-Backbone interact. energy: -0.250 local terms energy: -219.516684 where: bonds (distance) C4'-P energy: -42.589 bonds (distance) P-C4' energy: -44.779 flat angles C4'-P-C4' energy: -48.509 flat angles P-C4'-P energy: -28.552 tors. eta vs tors. theta energy: -55.087 Dist. restrs. and SS energy: 1.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -658.027953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.027953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.472043 (E_RNA) where: Base-Base interactions energy: -481.004 where: short stacking energy: -190.858 Base-Backbone interact. energy: 0.265 local terms energy: -178.732963 where: bonds (distance) C4'-P energy: -44.218 bonds (distance) P-C4' energy: -40.687 flat angles C4'-P-C4' energy: -33.782 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -40.553 Dist. restrs. and SS energy: 1.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -921.387586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.387586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.155196 (E_RNA) where: Base-Base interactions energy: -664.737 where: short stacking energy: -264.322 Base-Backbone interact. energy: -0.077 local terms energy: -257.341027 where: bonds (distance) C4'-P energy: -52.251 bonds (distance) P-C4' energy: -50.648 flat angles C4'-P-C4' energy: -56.516 flat angles P-C4'-P energy: -31.054 tors. eta vs tors. theta energy: -66.872 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -895.061581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.061581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.355087 (E_RNA) where: Base-Base interactions energy: -647.041 where: short stacking energy: -263.981 Base-Backbone interact. energy: -1.492 local terms energy: -248.822474 where: bonds (distance) C4'-P energy: -46.004 bonds (distance) P-C4' energy: -51.379 flat angles C4'-P-C4' energy: -46.704 flat angles P-C4'-P energy: -37.770 tors. eta vs tors. theta energy: -66.965 Dist. restrs. and SS energy: 2.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -849.303636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.303636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.926839 (E_RNA) where: Base-Base interactions energy: -598.419 where: short stacking energy: -255.703 Base-Backbone interact. energy: 0.111 local terms energy: -251.618993 where: bonds (distance) C4'-P energy: -54.141 bonds (distance) P-C4' energy: -53.229 flat angles C4'-P-C4' energy: -51.771 flat angles P-C4'-P energy: -31.835 tors. eta vs tors. theta energy: -60.643 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -841.508001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.508001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.708878 (E_RNA) where: Base-Base interactions energy: -588.607 where: short stacking energy: -261.206 Base-Backbone interact. energy: -0.281 local terms energy: -253.821225 where: bonds (distance) C4'-P energy: -45.890 bonds (distance) P-C4' energy: -45.820 flat angles C4'-P-C4' energy: -53.303 flat angles P-C4'-P energy: -33.905 tors. eta vs tors. theta energy: -74.904 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -829.466194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.466194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.018667 (E_RNA) where: Base-Base interactions energy: -590.516 where: short stacking energy: -246.907 Base-Backbone interact. energy: -0.593 local terms energy: -238.909385 where: bonds (distance) C4'-P energy: -39.826 bonds (distance) P-C4' energy: -46.122 flat angles C4'-P-C4' energy: -53.973 flat angles P-C4'-P energy: -33.238 tors. eta vs tors. theta energy: -65.751 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -773.661037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.661037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.169122 (E_RNA) where: Base-Base interactions energy: -570.956 where: short stacking energy: -234.040 Base-Backbone interact. energy: -0.044 local terms energy: -203.168670 where: bonds (distance) C4'-P energy: -30.616 bonds (distance) P-C4' energy: -42.329 flat angles C4'-P-C4' energy: -53.619 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -56.153 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -748.440854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.440854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.741906 (E_RNA) where: Base-Base interactions energy: -548.482 where: short stacking energy: -212.395 Base-Backbone interact. energy: 0.168 local terms energy: -201.427531 where: bonds (distance) C4'-P energy: -32.353 bonds (distance) P-C4' energy: -36.973 flat angles C4'-P-C4' energy: -50.144 flat angles P-C4'-P energy: -30.621 tors. eta vs tors. theta energy: -51.336 Dist. restrs. and SS energy: 1.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -741.628038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.628038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.620909 (E_RNA) where: Base-Base interactions energy: -526.322 where: short stacking energy: -204.758 Base-Backbone interact. energy: 0.027 local terms energy: -216.325547 where: bonds (distance) C4'-P energy: -46.290 bonds (distance) P-C4' energy: -46.098 flat angles C4'-P-C4' energy: -43.294 flat angles P-C4'-P energy: -30.064 tors. eta vs tors. theta energy: -50.581 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -681.947376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.947376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.160645 (E_RNA) where: Base-Base interactions energy: -485.494 where: short stacking energy: -179.879 Base-Backbone interact. energy: -0.383 local terms energy: -197.282950 where: bonds (distance) C4'-P energy: -42.505 bonds (distance) P-C4' energy: -38.825 flat angles C4'-P-C4' energy: -46.023 flat angles P-C4'-P energy: -29.355 tors. eta vs tors. theta energy: -40.575 Dist. restrs. and SS energy: 1.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -669.140409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.140409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.042034 (E_RNA) where: Base-Base interactions energy: -473.933 where: short stacking energy: -186.547 Base-Backbone interact. energy: -1.112 local terms energy: -194.996413 where: bonds (distance) C4'-P energy: -33.353 bonds (distance) P-C4' energy: -37.373 flat angles C4'-P-C4' energy: -43.102 flat angles P-C4'-P energy: -37.354 tors. eta vs tors. theta energy: -43.814 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -916.504028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.504028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.554264 (E_RNA) where: Base-Base interactions energy: -667.485 where: short stacking energy: -256.881 Base-Backbone interact. energy: -0.840 local terms energy: -249.228842 where: bonds (distance) C4'-P energy: -45.187 bonds (distance) P-C4' energy: -48.870 flat angles C4'-P-C4' energy: -54.918 flat angles P-C4'-P energy: -34.395 tors. eta vs tors. theta energy: -65.859 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -884.028454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.028454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.183425 (E_RNA) where: Base-Base interactions energy: -628.228 where: short stacking energy: -257.700 Base-Backbone interact. energy: -2.896 local terms energy: -253.059276 where: bonds (distance) C4'-P energy: -38.647 bonds (distance) P-C4' energy: -55.889 flat angles C4'-P-C4' energy: -53.752 flat angles P-C4'-P energy: -36.653 tors. eta vs tors. theta energy: -68.118 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -868.568507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.568507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.540380 (E_RNA) where: Base-Base interactions energy: -619.543 where: short stacking energy: -252.662 Base-Backbone interact. energy: -0.416 local terms energy: -249.581395 where: bonds (distance) C4'-P energy: -46.803 bonds (distance) P-C4' energy: -51.138 flat angles C4'-P-C4' energy: -49.146 flat angles P-C4'-P energy: -37.689 tors. eta vs tors. theta energy: -64.806 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -861.472196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.472196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.016866 (E_RNA) where: Base-Base interactions energy: -618.634 where: short stacking energy: -255.470 Base-Backbone interact. energy: -1.208 local terms energy: -242.175636 where: bonds (distance) C4'-P energy: -46.360 bonds (distance) P-C4' energy: -39.373 flat angles C4'-P-C4' energy: -49.847 flat angles P-C4'-P energy: -37.032 tors. eta vs tors. theta energy: -69.563 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -824.556258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.556258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.659915 (E_RNA) where: Base-Base interactions energy: -582.592 where: short stacking energy: -232.551 Base-Backbone interact. energy: -0.493 local terms energy: -241.575331 where: bonds (distance) C4'-P energy: -51.386 bonds (distance) P-C4' energy: -48.499 flat angles C4'-P-C4' energy: -47.273 flat angles P-C4'-P energy: -32.884 tors. eta vs tors. theta energy: -61.533 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -757.368579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.368579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.164828 (E_RNA) where: Base-Base interactions energy: -531.926 where: short stacking energy: -214.693 Base-Backbone interact. energy: -1.229 local terms energy: -226.009909 where: bonds (distance) C4'-P energy: -40.057 bonds (distance) P-C4' energy: -48.053 flat angles C4'-P-C4' energy: -48.059 flat angles P-C4'-P energy: -35.316 tors. eta vs tors. theta energy: -54.524 Dist. restrs. and SS energy: 1.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -750.061404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.061404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.438886 (E_RNA) where: Base-Base interactions energy: -524.525 where: short stacking energy: -218.186 Base-Backbone interact. energy: -0.391 local terms energy: -225.523276 where: bonds (distance) C4'-P energy: -45.274 bonds (distance) P-C4' energy: -48.535 flat angles C4'-P-C4' energy: -47.459 flat angles P-C4'-P energy: -29.178 tors. eta vs tors. theta energy: -55.077 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -730.914294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.914294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.675129 (E_RNA) where: Base-Base interactions energy: -532.953 where: short stacking energy: -196.320 Base-Backbone interact. energy: -1.404 local terms energy: -197.317851 where: bonds (distance) C4'-P energy: -32.771 bonds (distance) P-C4' energy: -42.602 flat angles C4'-P-C4' energy: -41.608 flat angles P-C4'-P energy: -37.908 tors. eta vs tors. theta energy: -42.429 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -679.579178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.579178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.932365 (E_RNA) where: Base-Base interactions energy: -481.547 where: short stacking energy: -192.611 Base-Backbone interact. energy: -0.706 local terms energy: -197.680247 where: bonds (distance) C4'-P energy: -50.021 bonds (distance) P-C4' energy: -34.637 flat angles C4'-P-C4' energy: -45.586 flat angles P-C4'-P energy: -27.510 tors. eta vs tors. theta energy: -39.925 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -687.337325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.337325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.777365 (E_RNA) where: Base-Base interactions energy: -510.671 where: short stacking energy: -201.791 Base-Backbone interact. energy: -0.232 local terms energy: -181.874099 where: bonds (distance) C4'-P energy: -32.188 bonds (distance) P-C4' energy: -39.237 flat angles C4'-P-C4' energy: -39.632 flat angles P-C4'-P energy: -29.398 tors. eta vs tors. theta energy: -41.420 Dist. restrs. and SS energy: 5.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -908.170728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.170728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.020152 (E_RNA) where: Base-Base interactions energy: -665.400 where: short stacking energy: -250.726 Base-Backbone interact. energy: -1.385 local terms energy: -242.235503 where: bonds (distance) C4'-P energy: -39.763 bonds (distance) P-C4' energy: -49.554 flat angles C4'-P-C4' energy: -56.621 flat angles P-C4'-P energy: -34.713 tors. eta vs tors. theta energy: -61.585 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -897.374396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.374396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.233914 (E_RNA) where: Base-Base interactions energy: -636.984 where: short stacking energy: -266.052 Base-Backbone interact. energy: -2.560 local terms energy: -258.689894 where: bonds (distance) C4'-P energy: -44.266 bonds (distance) P-C4' energy: -51.717 flat angles C4'-P-C4' energy: -55.304 flat angles P-C4'-P energy: -39.237 tors. eta vs tors. theta energy: -68.166 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -832.156843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.156843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.666886 (E_RNA) where: Base-Base interactions energy: -600.220 where: short stacking energy: -237.410 Base-Backbone interact. energy: -1.884 local terms energy: -230.562829 where: bonds (distance) C4'-P energy: -38.273 bonds (distance) P-C4' energy: -48.537 flat angles C4'-P-C4' energy: -53.852 flat angles P-C4'-P energy: -29.692 tors. eta vs tors. theta energy: -60.208 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -852.002681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.002681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.857154 (E_RNA) where: Base-Base interactions energy: -612.092 where: short stacking energy: -247.151 Base-Backbone interact. energy: 2.145 local terms energy: -242.910798 where: bonds (distance) C4'-P energy: -41.690 bonds (distance) P-C4' energy: -49.454 flat angles C4'-P-C4' energy: -53.432 flat angles P-C4'-P energy: -34.336 tors. eta vs tors. theta energy: -63.998 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -823.341837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.341837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.408523 (E_RNA) where: Base-Base interactions energy: -591.836 where: short stacking energy: -237.623 Base-Backbone interact. energy: -2.199 local terms energy: -229.373504 where: bonds (distance) C4'-P energy: -37.563 bonds (distance) P-C4' energy: -42.123 flat angles C4'-P-C4' energy: -48.078 flat angles P-C4'-P energy: -38.264 tors. eta vs tors. theta energy: -63.346 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -740.085479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.085479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.140294 (E_RNA) where: Base-Base interactions energy: -516.602 where: short stacking energy: -213.768 Base-Backbone interact. energy: 0.569 local terms energy: -224.107079 where: bonds (distance) C4'-P energy: -45.723 bonds (distance) P-C4' energy: -42.924 flat angles C4'-P-C4' energy: -54.551 flat angles P-C4'-P energy: -30.384 tors. eta vs tors. theta energy: -50.525 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -730.452498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.452498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.458673 (E_RNA) where: Base-Base interactions energy: -512.194 where: short stacking energy: -218.235 Base-Backbone interact. energy: 4.989 local terms energy: -224.253973 where: bonds (distance) C4'-P energy: -49.293 bonds (distance) P-C4' energy: -43.389 flat angles C4'-P-C4' energy: -46.065 flat angles P-C4'-P energy: -35.670 tors. eta vs tors. theta energy: -49.836 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -722.418336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.418336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.809844 (E_RNA) where: Base-Base interactions energy: -508.948 where: short stacking energy: -208.963 Base-Backbone interact. energy: -0.496 local terms energy: -213.365929 where: bonds (distance) C4'-P energy: -38.293 bonds (distance) P-C4' energy: -41.715 flat angles C4'-P-C4' energy: -49.541 flat angles P-C4'-P energy: -30.246 tors. eta vs tors. theta energy: -53.570 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -702.398560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.398560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.001350 (E_RNA) where: Base-Base interactions energy: -493.853 where: short stacking energy: -203.077 Base-Backbone interact. energy: -1.686 local terms energy: -211.461715 where: bonds (distance) C4'-P energy: -44.198 bonds (distance) P-C4' energy: -46.674 flat angles C4'-P-C4' energy: -37.803 flat angles P-C4'-P energy: -31.412 tors. eta vs tors. theta energy: -51.376 Dist. restrs. and SS energy: 4.603 (S_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: 482 Temperature: 1.350000 Total energy: -684.044710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.044710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.755202 (E_RNA) where: Base-Base interactions energy: -504.270 where: short stacking energy: -204.473 Base-Backbone interact. energy: -0.198 local terms energy: -180.287128 where: bonds (distance) C4'-P energy: -31.857 bonds (distance) P-C4' energy: -41.341 flat angles C4'-P-C4' energy: -34.493 flat angles P-C4'-P energy: -29.366 tors. eta vs tors. theta energy: -43.230 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -917.262334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.262334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.636979 (E_RNA) where: Base-Base interactions energy: -674.471 where: short stacking energy: -267.912 Base-Backbone interact. energy: -2.117 local terms energy: -241.049709 where: bonds (distance) C4'-P energy: -40.163 bonds (distance) P-C4' energy: -46.967 flat angles C4'-P-C4' energy: -50.811 flat angles P-C4'-P energy: -32.139 tors. eta vs tors. theta energy: -70.970 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -880.103443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.103443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.634145 (E_RNA) where: Base-Base interactions energy: -626.592 where: short stacking energy: -271.444 Base-Backbone interact. energy: -1.842 local terms energy: -253.199822 where: bonds (distance) C4'-P energy: -47.256 bonds (distance) P-C4' energy: -51.632 flat angles C4'-P-C4' energy: -51.391 flat angles P-C4'-P energy: -33.619 tors. eta vs tors. theta energy: -69.301 Dist. restrs. and SS energy: 1.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -829.529730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.529730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.893175 (E_RNA) where: Base-Base interactions energy: -581.720 where: short stacking energy: -231.288 Base-Backbone interact. energy: -1.261 local terms energy: -246.912577 where: bonds (distance) C4'-P energy: -46.715 bonds (distance) P-C4' energy: -51.031 flat angles C4'-P-C4' energy: -51.502 flat angles P-C4'-P energy: -35.530 tors. eta vs tors. theta energy: -62.134 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -849.533509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.533509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.894520 (E_RNA) where: Base-Base interactions energy: -615.998 where: short stacking energy: -251.723 Base-Backbone interact. energy: -1.274 local terms energy: -233.623039 where: bonds (distance) C4'-P energy: -43.099 bonds (distance) P-C4' energy: -36.071 flat angles C4'-P-C4' energy: -52.369 flat angles P-C4'-P energy: -36.963 tors. eta vs tors. theta energy: -65.121 Dist. restrs. and SS energy: 1.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -825.985277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.985277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.284385 (E_RNA) where: Base-Base interactions energy: -604.922 where: short stacking energy: -219.154 Base-Backbone interact. energy: -1.168 local terms energy: -220.194356 where: bonds (distance) C4'-P energy: -36.287 bonds (distance) P-C4' energy: -42.658 flat angles C4'-P-C4' energy: -53.057 flat angles P-C4'-P energy: -28.686 tors. eta vs tors. theta energy: -59.506 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -776.675384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.675384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.949032 (E_RNA) where: Base-Base interactions energy: -552.454 where: short stacking energy: -222.471 Base-Backbone interact. energy: -2.062 local terms energy: -222.432767 where: bonds (distance) C4'-P energy: -42.509 bonds (distance) P-C4' energy: -44.626 flat angles C4'-P-C4' energy: -46.510 flat angles P-C4'-P energy: -32.419 tors. eta vs tors. theta energy: -56.369 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -747.442609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.442609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.687578 (E_RNA) where: Base-Base interactions energy: -516.916 where: short stacking energy: -220.102 Base-Backbone interact. energy: -1.940 local terms energy: -228.831700 where: bonds (distance) C4'-P energy: -33.310 bonds (distance) P-C4' energy: -50.592 flat angles C4'-P-C4' energy: -53.751 flat angles P-C4'-P energy: -30.705 tors. eta vs tors. theta energy: -60.474 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -720.353821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.353821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.940013 (E_RNA) where: Base-Base interactions energy: -512.856 where: short stacking energy: -203.099 Base-Backbone interact. energy: -0.750 local terms energy: -207.333114 where: bonds (distance) C4'-P energy: -45.538 bonds (distance) P-C4' energy: -49.981 flat angles C4'-P-C4' energy: -44.116 flat angles P-C4'-P energy: -18.125 tors. eta vs tors. theta energy: -49.573 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -680.823896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.823896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.222820 (E_RNA) where: Base-Base interactions energy: -502.518 where: short stacking energy: -205.059 Base-Backbone interact. energy: 3.223 local terms energy: -185.928008 where: bonds (distance) C4'-P energy: -31.159 bonds (distance) P-C4' energy: -42.743 flat angles C4'-P-C4' energy: -46.742 flat angles P-C4'-P energy: -26.566 tors. eta vs tors. theta energy: -38.718 Dist. restrs. and SS energy: 4.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -658.873324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.873324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.775141 (E_RNA) where: Base-Base interactions energy: -480.129 where: short stacking energy: -193.965 Base-Backbone interact. energy: -1.921 local terms energy: -177.724778 where: bonds (distance) C4'-P energy: -29.397 bonds (distance) P-C4' energy: -43.820 flat angles C4'-P-C4' energy: -35.118 flat angles P-C4'-P energy: -28.497 tors. eta vs tors. theta energy: -40.894 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -899.618438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.618438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.182093 (E_RNA) where: Base-Base interactions energy: -660.845 where: short stacking energy: -254.316 Base-Backbone interact. energy: -0.783 local terms energy: -238.554040 where: bonds (distance) C4'-P energy: -49.707 bonds (distance) P-C4' energy: -48.990 flat angles C4'-P-C4' energy: -53.735 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -63.138 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -886.596762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.596762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.849746 (E_RNA) where: Base-Base interactions energy: -630.387 where: short stacking energy: -264.417 Base-Backbone interact. energy: -1.712 local terms energy: -255.750544 where: bonds (distance) C4'-P energy: -51.420 bonds (distance) P-C4' energy: -39.411 flat angles C4'-P-C4' energy: -54.567 flat angles P-C4'-P energy: -36.704 tors. eta vs tors. theta energy: -73.648 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -847.088224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.088224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.387989 (E_RNA) where: Base-Base interactions energy: -589.730 where: short stacking energy: -235.117 Base-Backbone interact. energy: -0.584 local terms energy: -257.074085 where: bonds (distance) C4'-P energy: -50.770 bonds (distance) P-C4' energy: -48.176 flat angles C4'-P-C4' energy: -57.155 flat angles P-C4'-P energy: -36.944 tors. eta vs tors. theta energy: -64.030 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -830.287475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.287475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.189862 (E_RNA) where: Base-Base interactions energy: -597.630 where: short stacking energy: -238.199 Base-Backbone interact. energy: -1.740 local terms energy: -231.819897 where: bonds (distance) C4'-P energy: -44.381 bonds (distance) P-C4' energy: -35.018 flat angles C4'-P-C4' energy: -51.500 flat angles P-C4'-P energy: -36.518 tors. eta vs tors. theta energy: -64.404 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -828.846994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.846994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.062963 (E_RNA) where: Base-Base interactions energy: -588.708 where: short stacking energy: -244.924 Base-Backbone interact. energy: -2.023 local terms energy: -238.331846 where: bonds (distance) C4'-P energy: -46.072 bonds (distance) P-C4' energy: -42.687 flat angles C4'-P-C4' energy: -50.986 flat angles P-C4'-P energy: -30.787 tors. eta vs tors. theta energy: -67.800 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -798.495765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.495765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.343398 (E_RNA) where: Base-Base interactions energy: -565.870 where: short stacking energy: -233.403 Base-Backbone interact. energy: -2.343 local terms energy: -231.130354 where: bonds (distance) C4'-P energy: -34.528 bonds (distance) P-C4' energy: -48.824 flat angles C4'-P-C4' energy: -53.444 flat angles P-C4'-P energy: -39.062 tors. eta vs tors. theta energy: -55.273 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -739.306915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.306915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.641488 (E_RNA) where: Base-Base interactions energy: -527.429 where: short stacking energy: -210.857 Base-Backbone interact. energy: 1.417 local terms energy: -213.629754 where: bonds (distance) C4'-P energy: -35.532 bonds (distance) P-C4' energy: -41.486 flat angles C4'-P-C4' energy: -55.662 flat angles P-C4'-P energy: -28.126 tors. eta vs tors. theta energy: -52.824 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -716.676129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.676129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.058735 (E_RNA) where: Base-Base interactions energy: -516.266 where: short stacking energy: -207.846 Base-Backbone interact. energy: -1.955 local terms energy: -200.838320 where: bonds (distance) C4'-P energy: -37.871 bonds (distance) P-C4' energy: -33.499 flat angles C4'-P-C4' energy: -42.092 flat angles P-C4'-P energy: -32.241 tors. eta vs tors. theta energy: -55.135 Dist. restrs. and SS energy: 2.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -706.797985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.797985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.633632 (E_RNA) where: Base-Base interactions energy: -495.598 where: short stacking energy: -201.859 Base-Backbone interact. energy: -0.904 local terms energy: -213.131635 where: bonds (distance) C4'-P energy: -38.601 bonds (distance) P-C4' energy: -41.441 flat angles C4'-P-C4' energy: -44.298 flat angles P-C4'-P energy: -32.378 tors. eta vs tors. theta energy: -56.413 Dist. restrs. and SS energy: 2.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -665.648809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.648809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.174426 (E_RNA) where: Base-Base interactions energy: -471.427 where: short stacking energy: -179.383 Base-Backbone interact. energy: -2.059 local terms energy: -192.688330 where: bonds (distance) C4'-P energy: -44.495 bonds (distance) P-C4' energy: -41.689 flat angles C4'-P-C4' energy: -49.670 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -35.675 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -910.941725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.941725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.275640 (E_RNA) where: Base-Base interactions energy: -650.207 where: short stacking energy: -256.265 Base-Backbone interact. energy: -1.524 local terms energy: -259.543863 where: bonds (distance) C4'-P energy: -41.648 bonds (distance) P-C4' energy: -50.829 flat angles C4'-P-C4' energy: -55.463 flat angles P-C4'-P energy: -44.969 tors. eta vs tors. theta energy: -66.635 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -861.004787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.004787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.272484 (E_RNA) where: Base-Base interactions energy: -624.322 where: short stacking energy: -271.584 Base-Backbone interact. energy: -0.230 local terms energy: -237.720387 where: bonds (distance) C4'-P energy: -36.987 bonds (distance) P-C4' energy: -43.569 flat angles C4'-P-C4' energy: -53.396 flat angles P-C4'-P energy: -37.616 tors. eta vs tors. theta energy: -66.152 Dist. restrs. and SS energy: 1.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -849.096550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.096550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.560638 (E_RNA) where: Base-Base interactions energy: -606.308 where: short stacking energy: -247.364 Base-Backbone interact. energy: -0.206 local terms energy: -243.047072 where: bonds (distance) C4'-P energy: -47.461 bonds (distance) P-C4' energy: -44.658 flat angles C4'-P-C4' energy: -49.785 flat angles P-C4'-P energy: -35.954 tors. eta vs tors. theta energy: -65.189 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -825.709882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.709882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.654978 (E_RNA) where: Base-Base interactions energy: -582.966 where: short stacking energy: -228.289 Base-Backbone interact. energy: 1.529 local terms energy: -245.218855 where: bonds (distance) C4'-P energy: -49.824 bonds (distance) P-C4' energy: -45.483 flat angles C4'-P-C4' energy: -57.160 flat angles P-C4'-P energy: -30.813 tors. eta vs tors. theta energy: -61.938 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -801.811525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.811525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.332426 (E_RNA) where: Base-Base interactions energy: -564.241 where: short stacking energy: -241.377 Base-Backbone interact. energy: -0.728 local terms energy: -238.363011 where: bonds (distance) C4'-P energy: -48.331 bonds (distance) P-C4' energy: -50.044 flat angles C4'-P-C4' energy: -53.315 flat angles P-C4'-P energy: -29.941 tors. eta vs tors. theta energy: -56.732 Dist. restrs. and SS energy: 1.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -768.601912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.601912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.710362 (E_RNA) where: Base-Base interactions energy: -552.449 where: short stacking energy: -225.039 Base-Backbone interact. energy: -0.505 local terms energy: -215.756565 where: bonds (distance) C4'-P energy: -35.021 bonds (distance) P-C4' energy: -38.473 flat angles C4'-P-C4' energy: -43.018 flat angles P-C4'-P energy: -40.832 tors. eta vs tors. theta energy: -58.413 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -767.351725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.351725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.827732 (E_RNA) where: Base-Base interactions energy: -539.052 where: short stacking energy: -234.641 Base-Backbone interact. energy: -0.765 local terms energy: -228.011050 where: bonds (distance) C4'-P energy: -41.466 bonds (distance) P-C4' energy: -41.950 flat angles C4'-P-C4' energy: -52.475 flat angles P-C4'-P energy: -32.136 tors. eta vs tors. theta energy: -59.985 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -720.137987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.137987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.729203 (E_RNA) where: Base-Base interactions energy: -527.972 where: short stacking energy: -224.743 Base-Backbone interact. energy: -0.941 local terms energy: -191.816490 where: bonds (distance) C4'-P energy: -26.895 bonds (distance) P-C4' energy: -38.353 flat angles C4'-P-C4' energy: -46.283 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -57.503 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -695.918702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.918702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.345449 (E_RNA) where: Base-Base interactions energy: -493.460 where: short stacking energy: -218.787 Base-Backbone interact. energy: 0.964 local terms energy: -207.849677 where: bonds (distance) C4'-P energy: -34.414 bonds (distance) P-C4' energy: -46.364 flat angles C4'-P-C4' energy: -43.536 flat angles P-C4'-P energy: -31.165 tors. eta vs tors. theta energy: -52.371 Dist. restrs. and SS energy: 4.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -665.067551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.067551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.500745 (E_RNA) where: Base-Base interactions energy: -474.930 where: short stacking energy: -180.332 Base-Backbone interact. energy: 5.372 local terms energy: -195.942079 where: bonds (distance) C4'-P energy: -44.921 bonds (distance) P-C4' energy: -46.976 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -34.513 tors. eta vs tors. theta energy: -37.860 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -891.957855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.957855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.070254 (E_RNA) where: Base-Base interactions energy: -636.473 where: short stacking energy: -262.230 Base-Backbone interact. energy: -2.040 local terms energy: -253.557476 where: bonds (distance) C4'-P energy: -47.059 bonds (distance) P-C4' energy: -51.601 flat angles C4'-P-C4' energy: -52.726 flat angles P-C4'-P energy: -36.733 tors. eta vs tors. theta energy: -65.439 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -895.896034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.896034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.880923 (E_RNA) where: Base-Base interactions energy: -648.819 where: short stacking energy: -248.102 Base-Backbone interact. energy: 0.253 local terms energy: -248.315043 where: bonds (distance) C4'-P energy: -42.220 bonds (distance) P-C4' energy: -41.961 flat angles C4'-P-C4' energy: -56.700 flat angles P-C4'-P energy: -41.128 tors. eta vs tors. theta energy: -66.307 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -851.297205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.297205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.320496 (E_RNA) where: Base-Base interactions energy: -605.334 where: short stacking energy: -249.107 Base-Backbone interact. energy: -1.881 local terms energy: -246.105737 where: bonds (distance) C4'-P energy: -50.852 bonds (distance) P-C4' energy: -45.198 flat angles C4'-P-C4' energy: -53.783 flat angles P-C4'-P energy: -31.211 tors. eta vs tors. theta energy: -65.061 Dist. restrs. and SS energy: 2.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -799.299042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.299042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.061903 (E_RNA) where: Base-Base interactions energy: -577.362 where: short stacking energy: -220.541 Base-Backbone interact. energy: -0.367 local terms energy: -222.332540 where: bonds (distance) C4'-P energy: -43.755 bonds (distance) P-C4' energy: -53.783 flat angles C4'-P-C4' energy: -44.152 flat angles P-C4'-P energy: -26.186 tors. eta vs tors. theta energy: -54.456 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -829.434632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.434632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.871393 (E_RNA) where: Base-Base interactions energy: -595.876 where: short stacking energy: -250.408 Base-Backbone interact. energy: -0.576 local terms energy: -233.419956 where: bonds (distance) C4'-P energy: -41.725 bonds (distance) P-C4' energy: -43.341 flat angles C4'-P-C4' energy: -53.047 flat angles P-C4'-P energy: -29.406 tors. eta vs tors. theta energy: -65.902 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -774.861030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.861030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.224776 (E_RNA) where: Base-Base interactions energy: -561.793 where: short stacking energy: -237.441 Base-Backbone interact. energy: 5.120 local terms energy: -218.552478 where: bonds (distance) C4'-P energy: -45.641 bonds (distance) P-C4' energy: -40.579 flat angles C4'-P-C4' energy: -43.132 flat angles P-C4'-P energy: -32.707 tors. eta vs tors. theta energy: -56.494 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -784.600737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.600737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.332054 (E_RNA) where: Base-Base interactions energy: -561.049 where: short stacking energy: -247.353 Base-Backbone interact. energy: -0.657 local terms energy: -223.626472 where: bonds (distance) C4'-P energy: -42.202 bonds (distance) P-C4' energy: -40.399 flat angles C4'-P-C4' energy: -43.103 flat angles P-C4'-P energy: -30.326 tors. eta vs tors. theta energy: -67.596 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -743.974579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.974579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.587855 (E_RNA) where: Base-Base interactions energy: -514.430 where: short stacking energy: -214.940 Base-Backbone interact. energy: -1.701 local terms energy: -228.456978 where: bonds (distance) C4'-P energy: -43.169 bonds (distance) P-C4' energy: -38.841 flat angles C4'-P-C4' energy: -51.517 flat angles P-C4'-P energy: -37.184 tors. eta vs tors. theta energy: -57.746 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -697.316956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.316956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.333326 (E_RNA) where: Base-Base interactions energy: -495.444 where: short stacking energy: -199.613 Base-Backbone interact. energy: -1.558 local terms energy: -201.332030 where: bonds (distance) C4'-P energy: -25.802 bonds (distance) P-C4' energy: -52.431 flat angles C4'-P-C4' energy: -47.221 flat angles P-C4'-P energy: -30.974 tors. eta vs tors. theta energy: -44.904 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -685.670262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.670262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.341192 (E_RNA) where: Base-Base interactions energy: -501.335 where: short stacking energy: -191.680 Base-Backbone interact. energy: 1.572 local terms energy: -189.577449 where: bonds (distance) C4'-P energy: -40.200 bonds (distance) P-C4' energy: -40.375 flat angles C4'-P-C4' energy: -49.141 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -36.017 Dist. restrs. and SS energy: 3.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -904.363560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.363560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.560504 (E_RNA) where: Base-Base interactions energy: -643.495 where: short stacking energy: -261.535 Base-Backbone interact. energy: -2.624 local terms energy: -258.441611 where: bonds (distance) C4'-P energy: -47.266 bonds (distance) P-C4' energy: -50.856 flat angles C4'-P-C4' energy: -51.587 flat angles P-C4'-P energy: -40.874 tors. eta vs tors. theta energy: -67.859 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -905.863737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.863737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.519010 (E_RNA) where: Base-Base interactions energy: -648.924 where: short stacking energy: -257.372 Base-Backbone interact. energy: 0.201 local terms energy: -257.796552 where: bonds (distance) C4'-P energy: -50.390 bonds (distance) P-C4' energy: -45.581 flat angles C4'-P-C4' energy: -56.544 flat angles P-C4'-P energy: -40.985 tors. eta vs tors. theta energy: -64.296 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -842.296268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.296268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.887193 (E_RNA) where: Base-Base interactions energy: -613.504 where: short stacking energy: -244.228 Base-Backbone interact. energy: -1.678 local terms energy: -227.705139 where: bonds (distance) C4'-P energy: -38.219 bonds (distance) P-C4' energy: -50.835 flat angles C4'-P-C4' energy: -47.823 flat angles P-C4'-P energy: -34.532 tors. eta vs tors. theta energy: -56.296 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -832.044401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.044401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.474695 (E_RNA) where: Base-Base interactions energy: -583.462 where: short stacking energy: -233.078 Base-Backbone interact. energy: 1.187 local terms energy: -251.200490 where: bonds (distance) C4'-P energy: -48.241 bonds (distance) P-C4' energy: -52.854 flat angles C4'-P-C4' energy: -49.580 flat angles P-C4'-P energy: -37.469 tors. eta vs tors. theta energy: -63.056 Dist. restrs. and SS energy: 1.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -787.042428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.042428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.783706 (E_RNA) where: Base-Base interactions energy: -561.309 where: short stacking energy: -241.998 Base-Backbone interact. energy: -0.478 local terms energy: -225.996885 where: bonds (distance) C4'-P energy: -37.399 bonds (distance) P-C4' energy: -44.848 flat angles C4'-P-C4' energy: -49.408 flat angles P-C4'-P energy: -34.514 tors. eta vs tors. theta energy: -59.828 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -767.299226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.299226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.601177 (E_RNA) where: Base-Base interactions energy: -539.936 where: short stacking energy: -224.916 Base-Backbone interact. energy: -1.136 local terms energy: -226.529561 where: bonds (distance) C4'-P energy: -32.998 bonds (distance) P-C4' energy: -43.471 flat angles C4'-P-C4' energy: -47.573 flat angles P-C4'-P energy: -38.829 tors. eta vs tors. theta energy: -63.659 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -731.396012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.396012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.598753 (E_RNA) where: Base-Base interactions energy: -528.333 where: short stacking energy: -223.965 Base-Backbone interact. energy: -0.818 local terms energy: -202.447884 where: bonds (distance) C4'-P energy: -24.287 bonds (distance) P-C4' energy: -41.135 flat angles C4'-P-C4' energy: -47.576 flat angles P-C4'-P energy: -36.283 tors. eta vs tors. theta energy: -53.166 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -726.165264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.165264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.837871 (E_RNA) where: Base-Base interactions energy: -525.039 where: short stacking energy: -207.738 Base-Backbone interact. energy: -1.277 local terms energy: -201.521174 where: bonds (distance) C4'-P energy: -44.889 bonds (distance) P-C4' energy: -33.026 flat angles C4'-P-C4' energy: -45.067 flat angles P-C4'-P energy: -32.851 tors. eta vs tors. theta energy: -45.688 Dist. restrs. and SS energy: 1.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -688.381305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.381305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.501390 (E_RNA) where: Base-Base interactions energy: -490.708 where: short stacking energy: -187.445 Base-Backbone interact. energy: -0.363 local terms energy: -198.430130 where: bonds (distance) C4'-P energy: -46.446 bonds (distance) P-C4' energy: -30.443 flat angles C4'-P-C4' energy: -44.492 flat angles P-C4'-P energy: -30.618 tors. eta vs tors. theta energy: -46.432 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -688.760918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.760918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.641489 (E_RNA) where: Base-Base interactions energy: -485.769 where: short stacking energy: -206.446 Base-Backbone interact. energy: -0.752 local terms energy: -205.119731 where: bonds (distance) C4'-P energy: -36.844 bonds (distance) P-C4' energy: -32.406 flat angles C4'-P-C4' energy: -50.044 flat angles P-C4'-P energy: -33.767 tors. eta vs tors. theta energy: -52.060 Dist. restrs. and SS energy: 2.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -904.230646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.230646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.015576 (E_RNA) where: Base-Base interactions energy: -645.700 where: short stacking energy: -262.991 Base-Backbone interact. energy: -0.849 local terms energy: -258.466678 where: bonds (distance) C4'-P energy: -42.176 bonds (distance) P-C4' energy: -48.117 flat angles C4'-P-C4' energy: -58.782 flat angles P-C4'-P energy: -42.162 tors. eta vs tors. theta energy: -67.229 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -891.286823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.286823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.648812 (E_RNA) where: Base-Base interactions energy: -622.308 where: short stacking energy: -253.979 Base-Backbone interact. energy: -1.250 local terms energy: -268.090808 where: bonds (distance) C4'-P energy: -48.785 bonds (distance) P-C4' energy: -49.905 flat angles C4'-P-C4' energy: -51.020 flat angles P-C4'-P energy: -45.286 tors. eta vs tors. theta energy: -73.095 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -838.075520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.075520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.993504 (E_RNA) where: Base-Base interactions energy: -592.450 where: short stacking energy: -232.510 Base-Backbone interact. energy: -0.764 local terms energy: -245.779556 where: bonds (distance) C4'-P energy: -47.594 bonds (distance) P-C4' energy: -51.927 flat angles C4'-P-C4' energy: -52.178 flat angles P-C4'-P energy: -37.202 tors. eta vs tors. theta energy: -56.878 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -832.992467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.992467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.612792 (E_RNA) where: Base-Base interactions energy: -595.808 where: short stacking energy: -237.628 Base-Backbone interact. energy: -0.813 local terms energy: -236.992544 where: bonds (distance) C4'-P energy: -47.237 bonds (distance) P-C4' energy: -41.988 flat angles C4'-P-C4' energy: -50.096 flat angles P-C4'-P energy: -32.412 tors. eta vs tors. theta energy: -65.259 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -786.907168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.907168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.135269 (E_RNA) where: Base-Base interactions energy: -551.981 where: short stacking energy: -227.649 Base-Backbone interact. energy: 3.961 local terms energy: -239.115636 where: bonds (distance) C4'-P energy: -46.445 bonds (distance) P-C4' energy: -50.647 flat angles C4'-P-C4' energy: -49.856 flat angles P-C4'-P energy: -31.392 tors. eta vs tors. theta energy: -60.776 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -767.089379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.089379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.731387 (E_RNA) where: Base-Base interactions energy: -552.024 where: short stacking energy: -222.007 Base-Backbone interact. energy: -0.744 local terms energy: -214.963789 where: bonds (distance) C4'-P energy: -28.439 bonds (distance) P-C4' energy: -40.824 flat angles C4'-P-C4' energy: -53.605 flat angles P-C4'-P energy: -32.705 tors. eta vs tors. theta energy: -59.390 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -774.569938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.569938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.772639 (E_RNA) where: Base-Base interactions energy: -541.973 where: short stacking energy: -237.673 Base-Backbone interact. energy: -1.024 local terms energy: -232.775633 where: bonds (distance) C4'-P energy: -41.225 bonds (distance) P-C4' energy: -48.322 flat angles C4'-P-C4' energy: -53.606 flat angles P-C4'-P energy: -29.292 tors. eta vs tors. theta energy: -60.330 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -725.856261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.856261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.375626 (E_RNA) where: Base-Base interactions energy: -516.793 where: short stacking energy: -219.073 Base-Backbone interact. energy: -2.009 local terms energy: -207.574105 where: bonds (distance) C4'-P energy: -48.146 bonds (distance) P-C4' energy: -37.362 flat angles C4'-P-C4' energy: -38.755 flat angles P-C4'-P energy: -27.536 tors. eta vs tors. theta energy: -55.776 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -708.518414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.518414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.804230 (E_RNA) where: Base-Base interactions energy: -496.255 where: short stacking energy: -196.321 Base-Backbone interact. energy: -0.223 local terms energy: -212.326137 where: bonds (distance) C4'-P energy: -34.159 bonds (distance) P-C4' energy: -44.647 flat angles C4'-P-C4' energy: -51.842 flat angles P-C4'-P energy: -38.651 tors. eta vs tors. theta energy: -43.027 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -673.574775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.574775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.001905 (E_RNA) where: Base-Base interactions energy: -490.901 where: short stacking energy: -191.975 Base-Backbone interact. energy: -0.304 local terms energy: -182.797645 where: bonds (distance) C4'-P energy: -34.363 bonds (distance) P-C4' energy: -35.737 flat angles C4'-P-C4' energy: -37.281 flat angles P-C4'-P energy: -32.087 tors. eta vs tors. theta energy: -43.330 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -906.738558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.738558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.629971 (E_RNA) where: Base-Base interactions energy: -655.304 where: short stacking energy: -261.605 Base-Backbone interact. energy: -1.792 local terms energy: -250.533672 where: bonds (distance) C4'-P energy: -41.888 bonds (distance) P-C4' energy: -54.793 flat angles C4'-P-C4' energy: -49.970 flat angles P-C4'-P energy: -35.558 tors. eta vs tors. theta energy: -68.324 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -881.621521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.621521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.178132 (E_RNA) where: Base-Base interactions energy: -633.721 where: short stacking energy: -257.565 Base-Backbone interact. energy: -0.764 local terms energy: -247.693731 where: bonds (distance) C4'-P energy: -46.129 bonds (distance) P-C4' energy: -42.959 flat angles C4'-P-C4' energy: -54.845 flat angles P-C4'-P energy: -35.593 tors. eta vs tors. theta energy: -68.167 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -862.165950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.165950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.117601 (E_RNA) where: Base-Base interactions energy: -628.379 where: short stacking energy: -246.993 Base-Backbone interact. energy: -0.560 local terms energy: -234.179196 where: bonds (distance) C4'-P energy: -40.104 bonds (distance) P-C4' energy: -44.061 flat angles C4'-P-C4' energy: -51.682 flat angles P-C4'-P energy: -37.516 tors. eta vs tors. theta energy: -60.816 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -841.365875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.365875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.863979 (E_RNA) where: Base-Base interactions energy: -598.692 where: short stacking energy: -251.511 Base-Backbone interact. energy: -2.333 local terms energy: -240.839659 where: bonds (distance) C4'-P energy: -52.732 bonds (distance) P-C4' energy: -51.010 flat angles C4'-P-C4' energy: -53.676 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -58.486 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -803.424391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.424391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.937632 (E_RNA) where: Base-Base interactions energy: -562.573 where: short stacking energy: -242.243 Base-Backbone interact. energy: -0.915 local terms energy: -240.449504 where: bonds (distance) C4'-P energy: -45.045 bonds (distance) P-C4' energy: -52.162 flat angles C4'-P-C4' energy: -48.169 flat angles P-C4'-P energy: -34.323 tors. eta vs tors. theta energy: -60.750 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -779.925936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.925936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.118883 (E_RNA) where: Base-Base interactions energy: -547.654 where: short stacking energy: -222.844 Base-Backbone interact. energy: -1.195 local terms energy: -232.269108 where: bonds (distance) C4'-P energy: -41.984 bonds (distance) P-C4' energy: -51.270 flat angles C4'-P-C4' energy: -46.789 flat angles P-C4'-P energy: -30.733 tors. eta vs tors. theta energy: -61.492 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -739.982587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.982587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.863636 (E_RNA) where: Base-Base interactions energy: -514.101 where: short stacking energy: -211.373 Base-Backbone interact. energy: -1.232 local terms energy: -225.531158 where: bonds (distance) C4'-P energy: -45.769 bonds (distance) P-C4' energy: -45.841 flat angles C4'-P-C4' energy: -44.413 flat angles P-C4'-P energy: -30.790 tors. eta vs tors. theta energy: -58.718 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -734.986633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.986633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.134704 (E_RNA) where: Base-Base interactions energy: -535.201 where: short stacking energy: -212.786 Base-Backbone interact. energy: -1.376 local terms energy: -199.557439 where: bonds (distance) C4'-P energy: -41.536 bonds (distance) P-C4' energy: -48.358 flat angles C4'-P-C4' energy: -39.929 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -49.672 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -686.178312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.178312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.124225 (E_RNA) where: Base-Base interactions energy: -490.928 where: short stacking energy: -203.602 Base-Backbone interact. energy: -1.217 local terms energy: -194.978302 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -42.231 flat angles C4'-P-C4' energy: -49.453 flat angles P-C4'-P energy: -30.233 tors. eta vs tors. theta energy: -52.531 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -683.804633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.804633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.056402 (E_RNA) where: Base-Base interactions energy: -491.815 where: short stacking energy: -200.337 Base-Backbone interact. energy: -1.272 local terms energy: -191.969141 where: bonds (distance) C4'-P energy: -38.662 bonds (distance) P-C4' energy: -44.186 flat angles C4'-P-C4' energy: -42.501 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -42.149 Dist. restrs. and SS energy: 1.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -910.486194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.486194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.473229 (E_RNA) where: Base-Base interactions energy: -661.439 where: short stacking energy: -265.215 Base-Backbone interact. energy: -0.966 local terms energy: -249.068649 where: bonds (distance) C4'-P energy: -48.433 bonds (distance) P-C4' energy: -43.562 flat angles C4'-P-C4' energy: -58.402 flat angles P-C4'-P energy: -34.906 tors. eta vs tors. theta energy: -63.765 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -880.998914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.998914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.385632 (E_RNA) where: Base-Base interactions energy: -607.323 where: short stacking energy: -253.277 Base-Backbone interact. energy: -0.667 local terms energy: -273.395249 where: bonds (distance) C4'-P energy: -47.494 bonds (distance) P-C4' energy: -54.563 flat angles C4'-P-C4' energy: -55.831 flat angles P-C4'-P energy: -45.443 tors. eta vs tors. theta energy: -70.064 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -858.972796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.972796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.520824 (E_RNA) where: Base-Base interactions energy: -624.562 where: short stacking energy: -255.900 Base-Backbone interact. energy: 2.929 local terms energy: -237.887627 where: bonds (distance) C4'-P energy: -45.644 bonds (distance) P-C4' energy: -37.631 flat angles C4'-P-C4' energy: -54.787 flat angles P-C4'-P energy: -36.356 tors. eta vs tors. theta energy: -63.469 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -806.787187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.787187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.131249 (E_RNA) where: Base-Base interactions energy: -589.990 where: short stacking energy: -227.296 Base-Backbone interact. energy: -2.118 local terms energy: -216.022969 where: bonds (distance) C4'-P energy: -41.909 bonds (distance) P-C4' energy: -50.827 flat angles C4'-P-C4' energy: -45.130 flat angles P-C4'-P energy: -24.486 tors. eta vs tors. theta energy: -53.672 Dist. restrs. and SS energy: 1.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -810.033422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.033422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.466221 (E_RNA) where: Base-Base interactions energy: -571.057 where: short stacking energy: -240.645 Base-Backbone interact. energy: -0.933 local terms energy: -238.476393 where: bonds (distance) C4'-P energy: -44.905 bonds (distance) P-C4' energy: -43.102 flat angles C4'-P-C4' energy: -53.793 flat angles P-C4'-P energy: -32.531 tors. eta vs tors. theta energy: -64.145 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -762.132766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.132766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.467371 (E_RNA) where: Base-Base interactions energy: -540.054 where: short stacking energy: -231.352 Base-Backbone interact. energy: -1.481 local terms energy: -221.931966 where: bonds (distance) C4'-P energy: -44.548 bonds (distance) P-C4' energy: -37.344 flat angles C4'-P-C4' energy: -48.788 flat angles P-C4'-P energy: -30.769 tors. eta vs tors. theta energy: -60.483 Dist. restrs. and SS energy: 1.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -756.356205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.356205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.874603 (E_RNA) where: Base-Base interactions energy: -520.978 where: short stacking energy: -211.799 Base-Backbone interact. energy: -0.107 local terms energy: -235.789214 where: bonds (distance) C4'-P energy: -44.743 bonds (distance) P-C4' energy: -44.167 flat angles C4'-P-C4' energy: -51.016 flat angles P-C4'-P energy: -36.284 tors. eta vs tors. theta energy: -59.580 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -708.340120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.340120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.096083 (E_RNA) where: Base-Base interactions energy: -503.192 where: short stacking energy: -199.656 Base-Backbone interact. energy: 0.412 local terms energy: -206.315919 where: bonds (distance) C4'-P energy: -38.410 bonds (distance) P-C4' energy: -46.451 flat angles C4'-P-C4' energy: -43.545 flat angles P-C4'-P energy: -25.763 tors. eta vs tors. theta energy: -52.147 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -700.199000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.199000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.845355 (E_RNA) where: Base-Base interactions energy: -487.867 where: short stacking energy: -207.444 Base-Backbone interact. energy: -0.316 local terms energy: -212.662042 where: bonds (distance) C4'-P energy: -41.771 bonds (distance) P-C4' energy: -40.612 flat angles C4'-P-C4' energy: -50.977 flat angles P-C4'-P energy: -27.654 tors. eta vs tors. theta energy: -51.647 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -679.507531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.507531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.302620 (E_RNA) where: Base-Base interactions energy: -499.330 where: short stacking energy: -200.754 Base-Backbone interact. energy: -1.620 local terms energy: -179.352799 where: bonds (distance) C4'-P energy: -43.165 bonds (distance) P-C4' energy: -39.383 flat angles C4'-P-C4' energy: -33.792 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -42.497 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -915.798694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.798694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.471286 (E_RNA) where: Base-Base interactions energy: -655.366 where: short stacking energy: -255.189 Base-Backbone interact. energy: -1.365 local terms energy: -260.740040 where: bonds (distance) C4'-P energy: -45.668 bonds (distance) P-C4' energy: -47.512 flat angles C4'-P-C4' energy: -58.825 flat angles P-C4'-P energy: -39.226 tors. eta vs tors. theta energy: -69.509 Dist. restrs. and SS energy: 1.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -872.668995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.668995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.532158 (E_RNA) where: Base-Base interactions energy: -610.897 where: short stacking energy: -254.452 Base-Backbone interact. energy: -1.951 local terms energy: -260.683709 where: bonds (distance) C4'-P energy: -57.070 bonds (distance) P-C4' energy: -46.355 flat angles C4'-P-C4' energy: -51.602 flat angles P-C4'-P energy: -34.014 tors. eta vs tors. theta energy: -71.643 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -851.684216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.684216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.027878 (E_RNA) where: Base-Base interactions energy: -608.873 where: short stacking energy: -248.870 Base-Backbone interact. energy: 0.315 local terms energy: -244.470178 where: bonds (distance) C4'-P energy: -50.619 bonds (distance) P-C4' energy: -49.492 flat angles C4'-P-C4' energy: -46.227 flat angles P-C4'-P energy: -32.439 tors. eta vs tors. theta energy: -65.693 Dist. restrs. and SS energy: 1.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -832.963751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.963751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.454827 (E_RNA) where: Base-Base interactions energy: -575.243 where: short stacking energy: -247.511 Base-Backbone interact. energy: -1.688 local terms energy: -257.523546 where: bonds (distance) C4'-P energy: -47.170 bonds (distance) P-C4' energy: -51.727 flat angles C4'-P-C4' energy: -55.847 flat angles P-C4'-P energy: -34.165 tors. eta vs tors. theta energy: -68.615 Dist. restrs. and SS energy: 1.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -790.419346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.419346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.015654 (E_RNA) where: Base-Base interactions energy: -573.382 where: short stacking energy: -238.421 Base-Backbone interact. energy: 0.233 local terms energy: -217.867364 where: bonds (distance) C4'-P energy: -38.851 bonds (distance) P-C4' energy: -41.616 flat angles C4'-P-C4' energy: -45.991 flat angles P-C4'-P energy: -34.398 tors. eta vs tors. theta energy: -57.011 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -742.910549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.910549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.418058 (E_RNA) where: Base-Base interactions energy: -518.188 where: short stacking energy: -236.075 Base-Backbone interact. energy: -0.732 local terms energy: -224.497940 where: bonds (distance) C4'-P energy: -47.055 bonds (distance) P-C4' energy: -50.204 flat angles C4'-P-C4' energy: -47.027 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -58.506 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -771.448328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.448328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.260072 (E_RNA) where: Base-Base interactions energy: -546.439 where: short stacking energy: -229.105 Base-Backbone interact. energy: -2.042 local terms energy: -223.779361 where: bonds (distance) C4'-P energy: -43.797 bonds (distance) P-C4' energy: -38.894 flat angles C4'-P-C4' energy: -47.306 flat angles P-C4'-P energy: -33.461 tors. eta vs tors. theta energy: -60.321 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -719.845899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.845899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.027893 (E_RNA) where: Base-Base interactions energy: -505.349 where: short stacking energy: -184.330 Base-Backbone interact. energy: -0.980 local terms energy: -213.699228 where: bonds (distance) C4'-P energy: -38.838 bonds (distance) P-C4' energy: -41.429 flat angles C4'-P-C4' energy: -51.303 flat angles P-C4'-P energy: -32.326 tors. eta vs tors. theta energy: -49.804 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -696.804524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.804524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.605491 (E_RNA) where: Base-Base interactions energy: -490.728 where: short stacking energy: -196.688 Base-Backbone interact. energy: 2.742 local terms energy: -209.619313 where: bonds (distance) C4'-P energy: -46.987 bonds (distance) P-C4' energy: -42.589 flat angles C4'-P-C4' energy: -46.106 flat angles P-C4'-P energy: -30.758 tors. eta vs tors. theta energy: -43.179 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -689.977842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.977842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.483319 (E_RNA) where: Base-Base interactions energy: -493.225 where: short stacking energy: -193.871 Base-Backbone interact. energy: 2.806 local terms energy: -200.064306 where: bonds (distance) C4'-P energy: -42.115 bonds (distance) P-C4' energy: -42.456 flat angles C4'-P-C4' energy: -43.798 flat angles P-C4'-P energy: -19.354 tors. eta vs tors. theta energy: -52.342 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -907.493759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.493759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.049779 (E_RNA) where: Base-Base interactions energy: -663.260 where: short stacking energy: -262.272 Base-Backbone interact. energy: -0.798 local terms energy: -243.991454 where: bonds (distance) C4'-P energy: -46.449 bonds (distance) P-C4' energy: -47.569 flat angles C4'-P-C4' energy: -49.998 flat angles P-C4'-P energy: -37.702 tors. eta vs tors. theta energy: -62.272 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -885.903379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.903379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.010538 (E_RNA) where: Base-Base interactions energy: -633.681 where: short stacking energy: -271.127 Base-Backbone interact. energy: -0.436 local terms energy: -251.893625 where: bonds (distance) C4'-P energy: -43.236 bonds (distance) P-C4' energy: -38.429 flat angles C4'-P-C4' energy: -56.500 flat angles P-C4'-P energy: -38.643 tors. eta vs tors. theta energy: -75.085 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -852.379835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.379835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.626283 (E_RNA) where: Base-Base interactions energy: -607.017 where: short stacking energy: -240.232 Base-Backbone interact. energy: 0.001 local terms energy: -245.610622 where: bonds (distance) C4'-P energy: -51.699 bonds (distance) P-C4' energy: -47.156 flat angles C4'-P-C4' energy: -50.587 flat angles P-C4'-P energy: -35.361 tors. eta vs tors. theta energy: -60.807 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -830.423462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.423462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.380016 (E_RNA) where: Base-Base interactions energy: -583.433 where: short stacking energy: -247.169 Base-Backbone interact. energy: -2.755 local terms energy: -245.192108 where: bonds (distance) C4'-P energy: -47.009 bonds (distance) P-C4' energy: -46.790 flat angles C4'-P-C4' energy: -56.220 flat angles P-C4'-P energy: -29.625 tors. eta vs tors. theta energy: -65.547 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -796.363302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.363302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.689997 (E_RNA) where: Base-Base interactions energy: -571.153 where: short stacking energy: -233.365 Base-Backbone interact. energy: 0.219 local terms energy: -225.755635 where: bonds (distance) C4'-P energy: -39.753 bonds (distance) P-C4' energy: -44.498 flat angles C4'-P-C4' energy: -49.856 flat angles P-C4'-P energy: -29.959 tors. eta vs tors. theta energy: -61.690 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -753.926090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.926090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.561656 (E_RNA) where: Base-Base interactions energy: -543.870 where: short stacking energy: -214.053 Base-Backbone interact. energy: -0.367 local terms energy: -210.324999 where: bonds (distance) C4'-P energy: -45.606 bonds (distance) P-C4' energy: -38.081 flat angles C4'-P-C4' energy: -46.890 flat angles P-C4'-P energy: -26.502 tors. eta vs tors. theta energy: -53.245 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -755.637221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.637221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.311131 (E_RNA) where: Base-Base interactions energy: -536.515 where: short stacking energy: -210.832 Base-Backbone interact. energy: -1.369 local terms energy: -219.426498 where: bonds (distance) C4'-P energy: -32.480 bonds (distance) P-C4' energy: -47.864 flat angles C4'-P-C4' energy: -44.792 flat angles P-C4'-P energy: -37.601 tors. eta vs tors. theta energy: -56.689 Dist. restrs. and SS energy: 1.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -711.924495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.924495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.349245 (E_RNA) where: Base-Base interactions energy: -510.372 where: short stacking energy: -200.569 Base-Backbone interact. energy: -1.230 local terms energy: -200.746705 where: bonds (distance) C4'-P energy: -42.464 bonds (distance) P-C4' energy: -48.439 flat angles C4'-P-C4' energy: -49.266 flat angles P-C4'-P energy: -15.998 tors. eta vs tors. theta energy: -44.579 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -718.944167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.944167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.277858 (E_RNA) where: Base-Base interactions energy: -526.929 where: short stacking energy: -209.710 Base-Backbone interact. energy: -0.442 local terms energy: -191.907590 where: bonds (distance) C4'-P energy: -33.542 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -50.968 flat angles P-C4'-P energy: -32.643 tors. eta vs tors. theta energy: -45.922 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -686.106503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.106503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.686688 (E_RNA) where: Base-Base interactions energy: -502.174 where: short stacking energy: -211.720 Base-Backbone interact. energy: -0.325 local terms energy: -184.187884 where: bonds (distance) C4'-P energy: -29.815 bonds (distance) P-C4' energy: -36.391 flat angles C4'-P-C4' energy: -38.457 flat angles P-C4'-P energy: -32.010 tors. eta vs tors. theta energy: -47.516 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -904.173775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.173775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.879959 (E_RNA) where: Base-Base interactions energy: -641.809 where: short stacking energy: -247.092 Base-Backbone interact. energy: -0.549 local terms energy: -263.521860 where: bonds (distance) C4'-P energy: -53.441 bonds (distance) P-C4' energy: -53.290 flat angles C4'-P-C4' energy: -52.502 flat angles P-C4'-P energy: -41.939 tors. eta vs tors. theta energy: -62.349 Dist. restrs. and SS energy: 1.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -878.173053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.173053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.678738 (E_RNA) where: Base-Base interactions energy: -621.902 where: short stacking energy: -265.195 Base-Backbone interact. energy: -2.255 local terms energy: -254.521484 where: bonds (distance) C4'-P energy: -43.330 bonds (distance) P-C4' energy: -48.718 flat angles C4'-P-C4' energy: -54.311 flat angles P-C4'-P energy: -42.246 tors. eta vs tors. theta energy: -65.916 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -867.666377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.666377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.522953 (E_RNA) where: Base-Base interactions energy: -625.674 where: short stacking energy: -250.762 Base-Backbone interact. energy: -0.787 local terms energy: -242.062355 where: bonds (distance) C4'-P energy: -41.443 bonds (distance) P-C4' energy: -44.809 flat angles C4'-P-C4' energy: -50.343 flat angles P-C4'-P energy: -33.257 tors. eta vs tors. theta energy: -72.210 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -837.915385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.915385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.677551 (E_RNA) where: Base-Base interactions energy: -588.444 where: short stacking energy: -226.492 Base-Backbone interact. energy: -1.353 local terms energy: -248.880623 where: bonds (distance) C4'-P energy: -50.345 bonds (distance) P-C4' energy: -47.775 flat angles C4'-P-C4' energy: -51.735 flat angles P-C4'-P energy: -35.197 tors. eta vs tors. theta energy: -63.828 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -805.903521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.903521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.339156 (E_RNA) where: Base-Base interactions energy: -584.413 where: short stacking energy: -247.511 Base-Backbone interact. energy: -1.677 local terms energy: -220.249015 where: bonds (distance) C4'-P energy: -36.695 bonds (distance) P-C4' energy: -43.337 flat angles C4'-P-C4' energy: -50.602 flat angles P-C4'-P energy: -32.868 tors. eta vs tors. theta energy: -56.747 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -753.685840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.685840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.862033 (E_RNA) where: Base-Base interactions energy: -524.159 where: short stacking energy: -214.294 Base-Backbone interact. energy: -1.017 local terms energy: -229.685862 where: bonds (distance) C4'-P energy: -42.463 bonds (distance) P-C4' energy: -44.716 flat angles C4'-P-C4' energy: -51.473 flat angles P-C4'-P energy: -35.692 tors. eta vs tors. theta energy: -55.342 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -748.910860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.910860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.462331 (E_RNA) where: Base-Base interactions energy: -533.047 where: short stacking energy: -224.112 Base-Backbone interact. energy: -0.411 local terms energy: -216.004825 where: bonds (distance) C4'-P energy: -27.633 bonds (distance) P-C4' energy: -45.018 flat angles C4'-P-C4' energy: -48.365 flat angles P-C4'-P energy: -32.221 tors. eta vs tors. theta energy: -62.768 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -734.222853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.222853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.356088 (E_RNA) where: Base-Base interactions energy: -521.250 where: short stacking energy: -214.821 Base-Backbone interact. energy: -0.588 local terms energy: -212.517540 where: bonds (distance) C4'-P energy: -32.024 bonds (distance) P-C4' energy: -49.523 flat angles C4'-P-C4' energy: -51.745 flat angles P-C4'-P energy: -35.104 tors. eta vs tors. theta energy: -44.123 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -684.863089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.863089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.321215 (E_RNA) where: Base-Base interactions energy: -482.167 where: short stacking energy: -196.312 Base-Backbone interact. energy: -0.396 local terms energy: -202.758536 where: bonds (distance) C4'-P energy: -35.653 bonds (distance) P-C4' energy: -44.504 flat angles C4'-P-C4' energy: -47.199 flat angles P-C4'-P energy: -36.916 tors. eta vs tors. theta energy: -38.485 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -718.390627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.390627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.873370 (E_RNA) where: Base-Base interactions energy: -508.420 where: short stacking energy: -191.782 Base-Backbone interact. energy: -0.399 local terms energy: -210.054683 where: bonds (distance) C4'-P energy: -44.341 bonds (distance) P-C4' energy: -42.340 flat angles C4'-P-C4' energy: -48.263 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -52.317 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -893.388587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.388587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.901552 (E_RNA) where: Base-Base interactions energy: -638.691 where: short stacking energy: -240.907 Base-Backbone interact. energy: -1.187 local terms energy: -254.023941 where: bonds (distance) C4'-P energy: -40.340 bonds (distance) P-C4' energy: -50.121 flat angles C4'-P-C4' energy: -51.176 flat angles P-C4'-P energy: -39.149 tors. eta vs tors. theta energy: -73.238 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -889.393140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.393140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.730148 (E_RNA) where: Base-Base interactions energy: -626.481 where: short stacking energy: -264.872 Base-Backbone interact. energy: -0.604 local terms energy: -262.645441 where: bonds (distance) C4'-P energy: -48.874 bonds (distance) P-C4' energy: -52.430 flat angles C4'-P-C4' energy: -50.959 flat angles P-C4'-P energy: -36.893 tors. eta vs tors. theta energy: -73.490 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -848.693917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.693917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.373600 (E_RNA) where: Base-Base interactions energy: -616.631 where: short stacking energy: -249.625 Base-Backbone interact. energy: 0.986 local terms energy: -234.728891 where: bonds (distance) C4'-P energy: -37.574 bonds (distance) P-C4' energy: -43.952 flat angles C4'-P-C4' energy: -50.326 flat angles P-C4'-P energy: -41.734 tors. eta vs tors. theta energy: -61.143 Dist. restrs. and SS energy: 1.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -839.264375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.264375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.498892 (E_RNA) where: Base-Base interactions energy: -613.775 where: short stacking energy: -235.751 Base-Backbone interact. energy: -1.452 local terms energy: -224.271760 where: bonds (distance) C4'-P energy: -39.462 bonds (distance) P-C4' energy: -45.011 flat angles C4'-P-C4' energy: -51.107 flat angles P-C4'-P energy: -33.551 tors. eta vs tors. theta energy: -55.140 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -793.976066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.976066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.840479 (E_RNA) where: Base-Base interactions energy: -557.630 where: short stacking energy: -225.641 Base-Backbone interact. energy: -1.078 local terms energy: -236.132184 where: bonds (distance) C4'-P energy: -46.918 bonds (distance) P-C4' energy: -47.588 flat angles C4'-P-C4' energy: -50.627 flat angles P-C4'-P energy: -33.070 tors. eta vs tors. theta energy: -57.930 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -785.853387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.853387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.456287 (E_RNA) where: Base-Base interactions energy: -546.221 where: short stacking energy: -216.172 Base-Backbone interact. energy: -0.508 local terms energy: -240.727868 where: bonds (distance) C4'-P energy: -46.983 bonds (distance) P-C4' energy: -49.587 flat angles C4'-P-C4' energy: -43.372 flat angles P-C4'-P energy: -44.081 tors. eta vs tors. theta energy: -56.704 Dist. restrs. and SS energy: 1.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -742.597134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.597134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.022562 (E_RNA) where: Base-Base interactions energy: -540.615 where: short stacking energy: -217.127 Base-Backbone interact. energy: 3.941 local terms energy: -206.348606 where: bonds (distance) C4'-P energy: -37.750 bonds (distance) P-C4' energy: -36.651 flat angles C4'-P-C4' energy: -48.475 flat angles P-C4'-P energy: -28.655 tors. eta vs tors. theta energy: -54.817 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -703.951691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.951691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.228410 (E_RNA) where: Base-Base interactions energy: -516.078 where: short stacking energy: -207.065 Base-Backbone interact. energy: 1.429 local terms energy: -189.579125 where: bonds (distance) C4'-P energy: -29.311 bonds (distance) P-C4' energy: -48.632 flat angles C4'-P-C4' energy: -44.509 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -47.676 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -697.875034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.875034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.147907 (E_RNA) where: Base-Base interactions energy: -502.936 where: short stacking energy: -203.617 Base-Backbone interact. energy: -0.075 local terms energy: -196.136467 where: bonds (distance) C4'-P energy: -40.054 bonds (distance) P-C4' energy: -38.245 flat angles C4'-P-C4' energy: -45.701 flat angles P-C4'-P energy: -28.190 tors. eta vs tors. theta energy: -43.947 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -649.425630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.425630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.284581 (E_RNA) where: Base-Base interactions energy: -482.643 where: short stacking energy: -178.336 Base-Backbone interact. energy: -1.481 local terms energy: -166.160750 where: bonds (distance) C4'-P energy: -36.946 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -42.709 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -35.150 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -918.076701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.076701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.136019 (E_RNA) where: Base-Base interactions energy: -667.240 where: short stacking energy: -259.487 Base-Backbone interact. energy: 0.733 local terms energy: -252.629036 where: bonds (distance) C4'-P energy: -48.431 bonds (distance) P-C4' energy: -52.081 flat angles C4'-P-C4' energy: -46.254 flat angles P-C4'-P energy: -35.355 tors. eta vs tors. theta energy: -70.507 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -893.939369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.939369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.376669 (E_RNA) where: Base-Base interactions energy: -628.025 where: short stacking energy: -269.117 Base-Backbone interact. energy: -0.441 local terms energy: -265.910567 where: bonds (distance) C4'-P energy: -53.712 bonds (distance) P-C4' energy: -46.093 flat angles C4'-P-C4' energy: -54.218 flat angles P-C4'-P energy: -40.472 tors. eta vs tors. theta energy: -71.416 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -846.879042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.879042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.845887 (E_RNA) where: Base-Base interactions energy: -598.916 where: short stacking energy: -255.744 Base-Backbone interact. energy: -1.018 local terms energy: -247.912109 where: bonds (distance) C4'-P energy: -40.945 bonds (distance) P-C4' energy: -48.891 flat angles C4'-P-C4' energy: -55.771 flat angles P-C4'-P energy: -34.751 tors. eta vs tors. theta energy: -67.554 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -851.987993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.987993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.610011 (E_RNA) where: Base-Base interactions energy: -615.138 where: short stacking energy: -254.261 Base-Backbone interact. energy: 0.046 local terms energy: -237.518045 where: bonds (distance) C4'-P energy: -35.911 bonds (distance) P-C4' energy: -42.283 flat angles C4'-P-C4' energy: -50.713 flat angles P-C4'-P energy: -41.091 tors. eta vs tors. theta energy: -67.520 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -772.896279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.896279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.046006 (E_RNA) where: Base-Base interactions energy: -550.984 where: short stacking energy: -224.952 Base-Backbone interact. energy: -2.096 local terms energy: -219.965918 where: bonds (distance) C4'-P energy: -41.470 bonds (distance) P-C4' energy: -45.524 flat angles C4'-P-C4' energy: -47.373 flat angles P-C4'-P energy: -28.825 tors. eta vs tors. theta energy: -56.774 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -782.925135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.925135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.456544 (E_RNA) where: Base-Base interactions energy: -542.224 where: short stacking energy: -225.627 Base-Backbone interact. energy: 2.930 local terms energy: -244.162490 where: bonds (distance) C4'-P energy: -43.219 bonds (distance) P-C4' energy: -45.376 flat angles C4'-P-C4' energy: -50.789 flat angles P-C4'-P energy: -37.703 tors. eta vs tors. theta energy: -67.075 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -760.940363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.940363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.384990 (E_RNA) where: Base-Base interactions energy: -552.042 where: short stacking energy: -225.111 Base-Backbone interact. energy: 1.581 local terms energy: -210.923998 where: bonds (distance) C4'-P energy: -43.568 bonds (distance) P-C4' energy: -42.866 flat angles C4'-P-C4' energy: -51.871 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -49.446 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -690.572339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.572339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.614184 (E_RNA) where: Base-Base interactions energy: -497.936 where: short stacking energy: -207.661 Base-Backbone interact. energy: -0.506 local terms energy: -192.171951 where: bonds (distance) C4'-P energy: -33.362 bonds (distance) P-C4' energy: -52.060 flat angles C4'-P-C4' energy: -43.839 flat angles P-C4'-P energy: -16.967 tors. eta vs tors. theta energy: -45.944 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -685.237970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.237970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.991527 (E_RNA) where: Base-Base interactions energy: -480.005 where: short stacking energy: -187.919 Base-Backbone interact. energy: -1.077 local terms energy: -204.909819 where: bonds (distance) C4'-P energy: -39.013 bonds (distance) P-C4' energy: -46.648 flat angles C4'-P-C4' energy: -48.326 flat angles P-C4'-P energy: -25.646 tors. eta vs tors. theta energy: -45.277 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -696.569615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.569615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.763890 (E_RNA) where: Base-Base interactions energy: -494.594 where: short stacking energy: -189.781 Base-Backbone interact. energy: -0.351 local terms energy: -202.819295 where: bonds (distance) C4'-P energy: -47.554 bonds (distance) P-C4' energy: -41.256 flat angles C4'-P-C4' energy: -37.902 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -52.314 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -918.512854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.512854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.243909 (E_RNA) where: Base-Base interactions energy: -654.062 where: short stacking energy: -261.107 Base-Backbone interact. energy: 2.367 local terms energy: -267.548949 where: bonds (distance) C4'-P energy: -54.887 bonds (distance) P-C4' energy: -53.917 flat angles C4'-P-C4' energy: -57.432 flat angles P-C4'-P energy: -30.152 tors. eta vs tors. theta energy: -71.161 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -897.683551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.683551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.577660 (E_RNA) where: Base-Base interactions energy: -629.922 where: short stacking energy: -270.431 Base-Backbone interact. energy: -0.474 local terms energy: -268.181374 where: bonds (distance) C4'-P energy: -50.816 bonds (distance) P-C4' energy: -52.552 flat angles C4'-P-C4' energy: -59.999 flat angles P-C4'-P energy: -34.705 tors. eta vs tors. theta energy: -70.109 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -842.232480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.232480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.877010 (E_RNA) where: Base-Base interactions energy: -590.853 where: short stacking energy: -240.321 Base-Backbone interact. energy: -1.403 local terms energy: -250.621052 where: bonds (distance) C4'-P energy: -42.002 bonds (distance) P-C4' energy: -50.590 flat angles C4'-P-C4' energy: -52.259 flat angles P-C4'-P energy: -43.417 tors. eta vs tors. theta energy: -62.354 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -837.330562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.330562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.013631 (E_RNA) where: Base-Base interactions energy: -598.840 where: short stacking energy: -243.169 Base-Backbone interact. energy: -0.698 local terms energy: -238.475845 where: bonds (distance) C4'-P energy: -48.068 bonds (distance) P-C4' energy: -31.751 flat angles C4'-P-C4' energy: -56.291 flat angles P-C4'-P energy: -40.203 tors. eta vs tors. theta energy: -62.163 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -796.708650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.708650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.016750 (E_RNA) where: Base-Base interactions energy: -564.042 where: short stacking energy: -229.896 Base-Backbone interact. energy: -1.236 local terms energy: -231.738799 where: bonds (distance) C4'-P energy: -42.702 bonds (distance) P-C4' energy: -45.379 flat angles C4'-P-C4' energy: -51.772 flat angles P-C4'-P energy: -31.806 tors. eta vs tors. theta energy: -60.080 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -755.575461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.575461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.006002 (E_RNA) where: Base-Base interactions energy: -548.380 where: short stacking energy: -231.823 Base-Backbone interact. energy: 3.685 local terms energy: -211.310769 where: bonds (distance) C4'-P energy: -39.576 bonds (distance) P-C4' energy: -47.501 flat angles C4'-P-C4' energy: -37.291 flat angles P-C4'-P energy: -32.828 tors. eta vs tors. theta energy: -54.115 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -763.675697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.675697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.177336 (E_RNA) where: Base-Base interactions energy: -542.924 where: short stacking energy: -210.143 Base-Backbone interact. energy: -1.042 local terms energy: -220.210603 where: bonds (distance) C4'-P energy: -36.178 bonds (distance) P-C4' energy: -45.513 flat angles C4'-P-C4' energy: -50.400 flat angles P-C4'-P energy: -38.251 tors. eta vs tors. theta energy: -49.868 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -709.327791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.327791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.537817 (E_RNA) where: Base-Base interactions energy: -504.241 where: short stacking energy: -199.294 Base-Backbone interact. energy: 0.928 local terms energy: -206.224499 where: bonds (distance) C4'-P energy: -41.594 bonds (distance) P-C4' energy: -36.035 flat angles C4'-P-C4' energy: -46.290 flat angles P-C4'-P energy: -37.608 tors. eta vs tors. theta energy: -44.697 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -704.739520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.739520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.933002 (E_RNA) where: Base-Base interactions energy: -485.950 where: short stacking energy: -187.885 Base-Backbone interact. energy: -1.273 local terms energy: -217.709692 where: bonds (distance) C4'-P energy: -41.683 bonds (distance) P-C4' energy: -36.221 flat angles C4'-P-C4' energy: -49.209 flat angles P-C4'-P energy: -37.984 tors. eta vs tors. theta energy: -52.612 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -698.201620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.201620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.750299 (E_RNA) where: Base-Base interactions energy: -480.769 where: short stacking energy: -189.229 Base-Backbone interact. energy: 0.389 local terms energy: -218.370280 where: bonds (distance) C4'-P energy: -41.441 bonds (distance) P-C4' energy: -48.771 flat angles C4'-P-C4' energy: -44.297 flat angles P-C4'-P energy: -32.327 tors. eta vs tors. theta energy: -51.534 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -921.277977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.277977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.599010 (E_RNA) where: Base-Base interactions energy: -667.711 where: short stacking energy: -263.341 Base-Backbone interact. energy: -0.795 local terms energy: -253.093005 where: bonds (distance) C4'-P energy: -49.291 bonds (distance) P-C4' energy: -47.526 flat angles C4'-P-C4' energy: -51.448 flat angles P-C4'-P energy: -31.552 tors. eta vs tors. theta energy: -73.276 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -898.057142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.057142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.576592 (E_RNA) where: Base-Base interactions energy: -647.338 where: short stacking energy: -260.349 Base-Backbone interact. energy: -1.497 local terms energy: -250.742007 where: bonds (distance) C4'-P energy: -41.719 bonds (distance) P-C4' energy: -42.800 flat angles C4'-P-C4' energy: -55.042 flat angles P-C4'-P energy: -37.920 tors. eta vs tors. theta energy: -73.261 Dist. restrs. and SS energy: 1.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -849.217639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.217639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.659023 (E_RNA) where: Base-Base interactions energy: -600.706 where: short stacking energy: -259.962 Base-Backbone interact. energy: -1.290 local terms energy: -248.663369 where: bonds (distance) C4'-P energy: -45.230 bonds (distance) P-C4' energy: -45.473 flat angles C4'-P-C4' energy: -52.983 flat angles P-C4'-P energy: -34.276 tors. eta vs tors. theta energy: -70.701 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -811.458061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.458061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.888256 (E_RNA) where: Base-Base interactions energy: -580.574 where: short stacking energy: -235.854 Base-Backbone interact. energy: -0.099 local terms energy: -231.215050 where: bonds (distance) C4'-P energy: -48.069 bonds (distance) P-C4' energy: -38.670 flat angles C4'-P-C4' energy: -51.655 flat angles P-C4'-P energy: -29.953 tors. eta vs tors. theta energy: -62.869 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -777.271353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.271353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.887717 (E_RNA) where: Base-Base interactions energy: -554.397 where: short stacking energy: -209.765 Base-Backbone interact. energy: -0.603 local terms energy: -222.887278 where: bonds (distance) C4'-P energy: -40.083 bonds (distance) P-C4' energy: -49.234 flat angles C4'-P-C4' energy: -52.758 flat angles P-C4'-P energy: -28.334 tors. eta vs tors. theta energy: -52.478 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -771.250315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.250315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.275457 (E_RNA) where: Base-Base interactions energy: -555.061 where: short stacking energy: -228.486 Base-Backbone interact. energy: -0.846 local terms energy: -216.368130 where: bonds (distance) C4'-P energy: -35.655 bonds (distance) P-C4' energy: -46.038 flat angles C4'-P-C4' energy: -49.192 flat angles P-C4'-P energy: -27.783 tors. eta vs tors. theta energy: -57.701 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -755.806786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.806786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.597510 (E_RNA) where: Base-Base interactions energy: -535.645 where: short stacking energy: -216.270 Base-Backbone interact. energy: -1.326 local terms energy: -219.626286 where: bonds (distance) C4'-P energy: -42.116 bonds (distance) P-C4' energy: -44.429 flat angles C4'-P-C4' energy: -52.157 flat angles P-C4'-P energy: -35.770 tors. eta vs tors. theta energy: -45.154 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -706.406599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.406599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.926609 (E_RNA) where: Base-Base interactions energy: -501.722 where: short stacking energy: -208.918 Base-Backbone interact. energy: -0.345 local terms energy: -204.859695 where: bonds (distance) C4'-P energy: -39.262 bonds (distance) P-C4' energy: -35.123 flat angles C4'-P-C4' energy: -48.231 flat angles P-C4'-P energy: -30.451 tors. eta vs tors. theta energy: -51.793 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -700.213972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.213972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.682101 (E_RNA) where: Base-Base interactions energy: -507.858 where: short stacking energy: -190.326 Base-Backbone interact. energy: 4.135 local terms energy: -196.959079 where: bonds (distance) C4'-P energy: -38.138 bonds (distance) P-C4' energy: -35.894 flat angles C4'-P-C4' energy: -44.210 flat angles P-C4'-P energy: -31.285 tors. eta vs tors. theta energy: -47.432 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -695.903639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.903639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.439707 (E_RNA) where: Base-Base interactions energy: -491.094 where: short stacking energy: -194.772 Base-Backbone interact. energy: -0.843 local terms energy: -204.502187 where: bonds (distance) C4'-P energy: -41.351 bonds (distance) P-C4' energy: -44.803 flat angles C4'-P-C4' energy: -41.149 flat angles P-C4'-P energy: -35.190 tors. eta vs tors. theta energy: -42.010 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -924.621614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.621614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.032455 (E_RNA) where: Base-Base interactions energy: -665.792 where: short stacking energy: -265.614 Base-Backbone interact. energy: -2.676 local terms energy: -257.564101 where: bonds (distance) C4'-P energy: -53.304 bonds (distance) P-C4' energy: -48.171 flat angles C4'-P-C4' energy: -55.629 flat angles P-C4'-P energy: -29.429 tors. eta vs tors. theta energy: -71.031 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -887.494909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.494909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.203582 (E_RNA) where: Base-Base interactions energy: -629.190 where: short stacking energy: -256.221 Base-Backbone interact. energy: -1.417 local terms energy: -258.596740 where: bonds (distance) C4'-P energy: -46.188 bonds (distance) P-C4' energy: -46.299 flat angles C4'-P-C4' energy: -50.277 flat angles P-C4'-P energy: -42.484 tors. eta vs tors. theta energy: -73.348 Dist. restrs. and SS energy: 1.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -847.242766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.242766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.282300 (E_RNA) where: Base-Base interactions energy: -601.890 where: short stacking energy: -255.568 Base-Backbone interact. energy: -2.446 local terms energy: -243.945936 where: bonds (distance) C4'-P energy: -42.758 bonds (distance) P-C4' energy: -48.785 flat angles C4'-P-C4' energy: -54.946 flat angles P-C4'-P energy: -31.690 tors. eta vs tors. theta energy: -65.768 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -812.570420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.570420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.935010 (E_RNA) where: Base-Base interactions energy: -568.804 where: short stacking energy: -237.589 Base-Backbone interact. energy: -1.256 local terms energy: -242.874918 where: bonds (distance) C4'-P energy: -51.980 bonds (distance) P-C4' energy: -42.110 flat angles C4'-P-C4' energy: -53.430 flat angles P-C4'-P energy: -32.531 tors. eta vs tors. theta energy: -62.824 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -793.787159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.787159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.113393 (E_RNA) where: Base-Base interactions energy: -559.059 where: short stacking energy: -228.808 Base-Backbone interact. energy: -0.738 local terms energy: -234.316670 where: bonds (distance) C4'-P energy: -46.041 bonds (distance) P-C4' energy: -36.336 flat angles C4'-P-C4' energy: -50.587 flat angles P-C4'-P energy: -37.199 tors. eta vs tors. theta energy: -64.154 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -777.672868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.672868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.904065 (E_RNA) where: Base-Base interactions energy: -538.274 where: short stacking energy: -224.406 Base-Backbone interact. energy: 0.817 local terms energy: -242.447977 where: bonds (distance) C4'-P energy: -49.562 bonds (distance) P-C4' energy: -42.034 flat angles C4'-P-C4' energy: -44.841 flat angles P-C4'-P energy: -41.574 tors. eta vs tors. theta energy: -64.437 Dist. restrs. and SS energy: 2.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -754.756176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.756176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.396827 (E_RNA) where: Base-Base interactions energy: -533.297 where: short stacking energy: -231.072 Base-Backbone interact. energy: -0.084 local terms energy: -222.016051 where: bonds (distance) C4'-P energy: -40.857 bonds (distance) P-C4' energy: -44.586 flat angles C4'-P-C4' energy: -52.843 flat angles P-C4'-P energy: -27.212 tors. eta vs tors. theta energy: -56.518 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -735.754126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.754126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.043566 (E_RNA) where: Base-Base interactions energy: -547.195 where: short stacking energy: -220.336 Base-Backbone interact. energy: -1.976 local terms energy: -186.873075 where: bonds (distance) C4'-P energy: -42.738 bonds (distance) P-C4' energy: -39.798 flat angles C4'-P-C4' energy: -46.105 flat angles P-C4'-P energy: -13.482 tors. eta vs tors. theta energy: -44.751 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -716.460545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.460545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.689761 (E_RNA) where: Base-Base interactions energy: -525.944 where: short stacking energy: -211.112 Base-Backbone interact. energy: 1.260 local terms energy: -192.006357 where: bonds (distance) C4'-P energy: -32.364 bonds (distance) P-C4' energy: -34.653 flat angles C4'-P-C4' energy: -44.032 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: -55.956 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -693.274567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.274567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.298519 (E_RNA) where: Base-Base interactions energy: -502.825 where: short stacking energy: -196.821 Base-Backbone interact. energy: -1.008 local terms energy: -190.466086 where: bonds (distance) C4'-P energy: -37.305 bonds (distance) P-C4' energy: -39.227 flat angles C4'-P-C4' energy: -43.923 flat angles P-C4'-P energy: -24.395 tors. eta vs tors. theta energy: -45.616 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -910.779288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.779288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.877085 (E_RNA) where: Base-Base interactions energy: -650.666 where: short stacking energy: -255.720 Base-Backbone interact. energy: -1.548 local terms energy: -258.663476 where: bonds (distance) C4'-P energy: -48.608 bonds (distance) P-C4' energy: -54.914 flat angles C4'-P-C4' energy: -57.195 flat angles P-C4'-P energy: -31.204 tors. eta vs tors. theta energy: -66.744 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -884.479743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.479743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.285275 (E_RNA) where: Base-Base interactions energy: -638.043 where: short stacking energy: -254.878 Base-Backbone interact. energy: 0.166 local terms energy: -247.407883 where: bonds (distance) C4'-P energy: -51.249 bonds (distance) P-C4' energy: -42.277 flat angles C4'-P-C4' energy: -53.477 flat angles P-C4'-P energy: -37.307 tors. eta vs tors. theta energy: -63.098 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -878.714933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.714933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.134896 (E_RNA) where: Base-Base interactions energy: -619.475 where: short stacking energy: -237.330 Base-Backbone interact. energy: -1.544 local terms energy: -258.115892 where: bonds (distance) C4'-P energy: -50.691 bonds (distance) P-C4' energy: -51.974 flat angles C4'-P-C4' energy: -54.184 flat angles P-C4'-P energy: -37.911 tors. eta vs tors. theta energy: -63.356 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -828.526342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.526342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.024808 (E_RNA) where: Base-Base interactions energy: -592.615 where: short stacking energy: -242.619 Base-Backbone interact. energy: -0.771 local terms energy: -235.638268 where: bonds (distance) C4'-P energy: -40.210 bonds (distance) P-C4' energy: -45.276 flat angles C4'-P-C4' energy: -52.143 flat angles P-C4'-P energy: -26.563 tors. eta vs tors. theta energy: -71.447 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -803.994685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.994685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.708266 (E_RNA) where: Base-Base interactions energy: -568.840 where: short stacking energy: -223.835 Base-Backbone interact. energy: -1.656 local terms energy: -234.212478 where: bonds (distance) C4'-P energy: -43.590 bonds (distance) P-C4' energy: -44.887 flat angles C4'-P-C4' energy: -49.906 flat angles P-C4'-P energy: -37.104 tors. eta vs tors. theta energy: -58.725 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -783.785021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.785021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.071964 (E_RNA) where: Base-Base interactions energy: -570.049 where: short stacking energy: -243.570 Base-Backbone interact. energy: -1.174 local terms energy: -213.848487 where: bonds (distance) C4'-P energy: -33.269 bonds (distance) P-C4' energy: -37.940 flat angles C4'-P-C4' energy: -50.039 flat angles P-C4'-P energy: -27.715 tors. eta vs tors. theta energy: -64.886 Dist. restrs. and SS energy: 1.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -732.860513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.860513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.434466 (E_RNA) where: Base-Base interactions energy: -521.112 where: short stacking energy: -219.357 Base-Backbone interact. energy: -0.478 local terms energy: -211.843970 where: bonds (distance) C4'-P energy: -45.035 bonds (distance) P-C4' energy: -48.177 flat angles C4'-P-C4' energy: -47.773 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -46.556 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -752.604913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.604913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.761767 (E_RNA) where: Base-Base interactions energy: -537.552 where: short stacking energy: -201.211 Base-Backbone interact. energy: -0.761 local terms energy: -214.448456 where: bonds (distance) C4'-P energy: -35.657 bonds (distance) P-C4' energy: -41.696 flat angles C4'-P-C4' energy: -50.905 flat angles P-C4'-P energy: -29.337 tors. eta vs tors. theta energy: -56.854 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -684.293993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.293993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.836418 (E_RNA) where: Base-Base interactions energy: -488.368 where: short stacking energy: -189.395 Base-Backbone interact. energy: -1.386 local terms energy: -195.082924 where: bonds (distance) C4'-P energy: -36.331 bonds (distance) P-C4' energy: -44.519 flat angles C4'-P-C4' energy: -42.229 flat angles P-C4'-P energy: -25.156 tors. eta vs tors. theta energy: -46.848 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -671.338084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.338084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.875447 (E_RNA) where: Base-Base interactions energy: -479.461 where: short stacking energy: -197.091 Base-Backbone interact. energy: 2.936 local terms energy: -196.350681 where: bonds (distance) C4'-P energy: -53.273 bonds (distance) P-C4' energy: -47.709 flat angles C4'-P-C4' energy: -35.930 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -37.042 Dist. restrs. and SS energy: 1.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -917.222006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.222006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.827880 (E_RNA) where: Base-Base interactions energy: -669.062 where: short stacking energy: -257.326 Base-Backbone interact. energy: -0.215 local terms energy: -248.550203 where: bonds (distance) C4'-P energy: -40.549 bonds (distance) P-C4' energy: -47.745 flat angles C4'-P-C4' energy: -55.909 flat angles P-C4'-P energy: -38.360 tors. eta vs tors. theta energy: -65.987 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -902.639096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.639096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.162222 (E_RNA) where: Base-Base interactions energy: -641.997 where: short stacking energy: -275.296 Base-Backbone interact. energy: -0.977 local terms energy: -260.187909 where: bonds (distance) C4'-P energy: -45.947 bonds (distance) P-C4' energy: -47.528 flat angles C4'-P-C4' energy: -50.867 flat angles P-C4'-P energy: -42.520 tors. eta vs tors. theta energy: -73.326 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -849.899601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.899601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.574349 (E_RNA) where: Base-Base interactions energy: -599.497 where: short stacking energy: -245.470 Base-Backbone interact. energy: -0.972 local terms energy: -251.105828 where: bonds (distance) C4'-P energy: -45.977 bonds (distance) P-C4' energy: -50.792 flat angles C4'-P-C4' energy: -52.810 flat angles P-C4'-P energy: -37.945 tors. eta vs tors. theta energy: -63.581 Dist. restrs. and SS energy: 1.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -843.167607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.167607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.527953 (E_RNA) where: Base-Base interactions energy: -600.065 where: short stacking energy: -252.986 Base-Backbone interact. energy: -1.159 local terms energy: -242.303295 where: bonds (distance) C4'-P energy: -39.045 bonds (distance) P-C4' energy: -51.180 flat angles C4'-P-C4' energy: -53.815 flat angles P-C4'-P energy: -30.700 tors. eta vs tors. theta energy: -67.563 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -809.788495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.788495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.078147 (E_RNA) where: Base-Base interactions energy: -583.769 where: short stacking energy: -224.233 Base-Backbone interact. energy: 0.730 local terms energy: -227.039026 where: bonds (distance) C4'-P energy: -47.522 bonds (distance) P-C4' energy: -47.215 flat angles C4'-P-C4' energy: -43.536 flat angles P-C4'-P energy: -37.703 tors. eta vs tors. theta energy: -51.063 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -789.869417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.869417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.686274 (E_RNA) where: Base-Base interactions energy: -558.849 where: short stacking energy: -223.849 Base-Backbone interact. energy: -0.806 local terms energy: -231.030576 where: bonds (distance) C4'-P energy: -41.936 bonds (distance) P-C4' energy: -55.526 flat angles C4'-P-C4' energy: -43.948 flat angles P-C4'-P energy: -30.153 tors. eta vs tors. theta energy: -59.467 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -768.063849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.063849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.375422 (E_RNA) where: Base-Base interactions energy: -540.524 where: short stacking energy: -215.739 Base-Backbone interact. energy: -1.823 local terms energy: -227.027985 where: bonds (distance) C4'-P energy: -43.364 bonds (distance) P-C4' energy: -47.653 flat angles C4'-P-C4' energy: -44.431 flat angles P-C4'-P energy: -39.323 tors. eta vs tors. theta energy: -52.256 Dist. restrs. and SS energy: 1.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -711.017656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.017656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.341837 (E_RNA) where: Base-Base interactions energy: -521.334 where: short stacking energy: -201.768 Base-Backbone interact. energy: -1.584 local terms energy: -188.424503 where: bonds (distance) C4'-P energy: -37.463 bonds (distance) P-C4' energy: -30.173 flat angles C4'-P-C4' energy: -43.976 flat angles P-C4'-P energy: -29.317 tors. eta vs tors. theta energy: -47.495 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -716.389808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.389808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.190058 (E_RNA) where: Base-Base interactions energy: -534.204 where: short stacking energy: -206.935 Base-Backbone interact. energy: -1.015 local terms energy: -181.970820 where: bonds (distance) C4'-P energy: -19.871 bonds (distance) P-C4' energy: -36.898 flat angles C4'-P-C4' energy: -45.861 flat angles P-C4'-P energy: -28.213 tors. eta vs tors. theta energy: -51.127 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -695.633453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.633453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.563673 (E_RNA) where: Base-Base interactions energy: -512.696 where: short stacking energy: -203.232 Base-Backbone interact. energy: -0.835 local terms energy: -183.032732 where: bonds (distance) C4'-P energy: -29.725 bonds (distance) P-C4' energy: -32.791 flat angles C4'-P-C4' energy: -43.959 flat angles P-C4'-P energy: -29.353 tors. eta vs tors. theta energy: -47.204 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) out arg RESULTS//1/pri-500ac6e5_01 DONE DONE DONE DONE